@MOLECULE AGLYSL01 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6234 1.6965 8.8431 C.3 1 AGLY 0.3310 2 C2 -1.5438 0.1710 8.8960 C.2 1 AGLY 0.6590 3 H1 -1.5827 1.7640 6.8094 H 1 AGLY 0.3600 4 H3 -0.1271 1.8630 7.4736 H 1 AGLY 0.3600 5 H5 -2.6707 1.9987 8.9343 H 1 AGLY 0.0000 6 H6 -1.0462 2.1092 9.6756 H 1 AGLY 0.0000 7 H7 -2.3655 0.3289 10.6732 H 1 AGLY 0.5000 8 N1 -1.0818 2.2182 7.5784 N.3 1 AGLY -0.9900 9 O5 -2.0344 -0.3437 10.0478 O.3 1 AGLY -0.6500 10 O6 -1.0893 -0.5326 8.0048 O.2 1 AGLY -0.5700 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 8 1 5 2 9 1 6 2 10 2 7 3 8 1 8 4 8 1 9 7 9 1 @SUBSTRUCTURE 1 AGLY 1 @COMMENT COMMENT AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY @MOLECULE AMHTAR01 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 6.0329 4.1505 3.0521 O.3 1 CHGB -0.6500 2 O2 6.0663 6.3454 3.3434 O.2 1 CHGB -0.5700 3 O3 3.3628 6.5809 2.4858 O.3 1 CHGB -0.6800 4 O4 3.0917 4.7690 4.8310 O.3 1 CHGB -0.6800 5 O5 1.4779 4.5967 1.7561 O.2 1 CHGB -0.9000 6 O6 0.9232 3.6514 3.7696 O.3 1 CHGB -0.9000 7 C1 5.4114 5.3557 3.0467 C.2 1 CHGB 0.6590 8 C2 3.9637 5.2827 2.5659 C.3 1 CHGB 0.3410 9 C3 3.1574 4.3301 3.4494 C.3 1 CHGB 0.1740 10 C4 1.7124 4.1626 2.9176 C.2 1 CHGB 0.9060 11 H1 4.0141 4.9060 1.5362 H 1 CHGB 0.0000 12 H2 3.6146 3.3340 3.4620 H 1 CHGB 0.0000 13 H3 2.4715 6.3966 2.1130 H 1 CHGB 0.4000 14 H4 2.1962 4.4581 5.1047 H 1 CHGB 0.4000 15 H5 6.9144 4.3825 3.4068 H 1 CHGB 0.5000 @BOND 1 1 7 1 2 1 15 1 3 2 7 2 4 3 8 1 5 3 13 1 6 4 9 1 7 4 14 1 8 5 10 2 9 6 10 1 10 7 8 1 11 8 9 1 12 8 11 1 13 9 10 1 14 9 12 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL @MOLECULE AMPTRB10 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.1919 -2.5996 15.5208 N.2 1 AMPT -0.1790 2 C2 -7.3473 -2.9481 16.4744 C.2 1 AMPT 0.7710 3 N2 -7.0280 -2.0314 17.4497 N.3 1 AMPT -0.9000 4 N3 -6.8030 -4.1635 16.5533 N.2 1 AMPT -0.6200 5 C4 -7.1510 -5.0414 15.5932 C.2 1 AMPT 0.4100 6 N4 -6.4861 -6.2649 15.6298 N.3 1 AMPT -0.9000 7 C41 -8.0373 -4.7460 14.5496 C.2 1 AMPT 0.3100 8 N5 -8.3988 -5.6364 13.5890 N.2 1 AMPT -0.6200 9 C6 -9.2723 -5.2287 12.6323 C.2 1 AMPT 0.1665 10 C61 -9.6407 -6.2351 11.5828 C.3 1 AMPT 0.1435 11 C7 -9.7914 -3.9347 12.6414 C.2 1 AMPT 0.1665 12 C71 -10.7592 -3.4605 11.5968 C.3 1 AMPT 0.1435 13 N8 -9.4417 -3.0372 13.6053 N.2 1 AMPT -0.6200 14 C81 -8.5630 -3.4458 14.5572 C.2 1 AMPT 0.6710 15 H1 -8.6125 -1.6818 15.5170 H 1 AMPT 0.4570 16 H21 -6.8787 -1.0653 17.1879 H 1 AMPT 0.4000 17 H22 -6.2924 -2.3987 18.0542 H 1 AMPT 0.4000 18 H41 -5.9528 -6.4036 16.4824 H 1 AMPT 0.4000 19 H42 -7.0594 -7.0612 15.3599 H 1 AMPT 0.4000 20 H61 -10.7172 -6.4303 11.6018 H 1 AMPT 0.0000 21 H62 -9.1241 -7.1845 11.7587 H 1 AMPT 0.0000 22 H63 -9.3526 -5.8752 10.5905 H 1 AMPT 0.0000 23 H71 -11.0461 -2.4197 11.7801 H 1 AMPT 0.0000 24 H72 -11.6693 -4.0677 11.6153 H 1 AMPT 0.0000 25 H73 -10.3048 -3.5133 10.6028 H 1 AMPT 0.0000 @BOND 1 1 15 1 2 1 14 2 3 1 2 am 4 2 4 2 5 2 3 am 6 3 17 1 7 3 16 1 8 4 5 1 9 5 7 2 10 5 6 1 11 6 19 1 12 6 18 1 13 7 14 1 14 7 8 1 15 8 9 2 16 9 11 1 17 9 10 1 18 10 22 1 19 10 21 1 20 10 20 1 21 11 13 2 22 11 12 1 23 12 25 1 24 12 24 1 25 12 23 1 26 13 14 am @SUBSTRUCTURE 1 AMPT 1 @COMMENT COMMENT 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE @MOLECULE ARGIND11 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.4236 -3.9134 16.1526 C.2 1 ARGI 0.9060 2 C2 -7.8705 -3.8619 16.1247 C.3 1 ARGI 0.1640 3 C3 -7.3587 -3.4410 14.7361 C.3 1 ARGI 0.0000 4 C4 -7.5729 -4.4157 13.5579 C.3 1 ARGI 0.0000 5 C5 -8.8860 -4.2251 12.7890 C.3 1 ARGI 0.3276 6 C6 -11.2501 -4.1623 13.5988 C.2 1 ARGI 1.2000 7 H1 -7.9647 -5.8794 16.1666 H 1 ARGI 0.3600 8 H3 -7.5456 -3.1159 16.8598 H 1 ARGI 0.0000 9 H4 -7.4554 -5.2638 17.5407 H 1 ARGI 0.3600 10 H6 -7.7736 -2.4595 14.4740 H 1 ARGI 0.0000 11 H7 -6.2742 -3.2886 14.8304 H 1 ARGI 0.0000 12 H9 -6.7611 -4.2348 12.8412 H 1 ARGI 0.0000 13 H10 -7.4716 -5.4570 13.8808 H 1 ARGI 0.0000 14 H12 -9.0173 -3.1655 12.5477 H 1 ARGI 0.0000 15 H13 -8.8454 -4.7980 11.8571 H 1 ARGI 0.0000 16 H14 -9.8566 -5.3053 14.3719 H 1 ARGI 0.4500 17 H15 -11.0819 -3.0491 11.8990 H 1 ARGI 0.4500 18 H16 -12.5789 -2.8604 12.7633 H 1 ARGI 0.4500 19 H17 -11.5793 -4.8989 15.4167 H 1 ARGI 0.4500 20 H18 -12.9222 -4.0055 14.7891 H 1 ARGI 0.4500 21 N1 -7.3046 -5.1800 16.5326 N.3 1 ARGI -0.9900 22 N2 -11.6823 -3.3087 12.6644 N.3 1 ARGI -0.9667 23 N3 -10.0324 -4.7112 13.5460 N.2 1 ARGI -0.8443 24 N4 -12.0658 -4.4933 14.5978 N.3 1 ARGI -0.9667 25 O1 -9.9392 -5.0804 16.0320 O.2 1 ARGI -0.9000 26 O3 -10.0474 -2.8208 16.1127 O.3 1 ARGI -0.9000 @BOND 1 1 26 1 2 1 25 2 3 1 2 1 4 2 21 1 5 2 8 1 6 2 3 1 7 3 11 1 8 3 10 1 9 3 4 1 10 4 13 1 11 4 12 1 12 4 5 1 13 5 23 1 14 5 15 1 15 5 14 1 16 6 24 am 17 6 23 2 18 6 22 am 19 7 21 1 20 9 21 1 21 16 23 1 22 17 22 1 23 18 22 1 24 19 24 1 25 20 24 1 @SUBSTRUCTURE 1 ARGI 1 @COMMENT COMMENT L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG @MOLECULE BAOXLM01 6 5 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.4475 -5.5931 13.3076 O.2 1 CHGB -0.9000 2 O2 -9.3541 -5.5931 15.4096 O.3 1 CHGB -0.9000 3 C1 -8.9008 -5.0134 14.3586 C.2 1 CHGB 0.8000 4 C1F -8.9008 -3.4541 14.3586 C.2 1 CHGB 0.8000 5 O1F -8.4475 -2.8743 13.3076 O.2 1 CHGB -0.9000 6 O2F -9.3541 -2.8743 15.4096 O.3 1 CHGB -0.9000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT BARIUM OXALATE MONOHYDRATE @MOLECULE BBSPRT10 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -11.7206 -8.1007 15.0551 BR 1 BBSP -0.1110 2 S1 -9.2362 -1.6115 11.7041 S.3 1 BBSP -0.3580 3 S2 -7.3421 -3.5061 16.1557 S.1 1 BBSP 1.4470 4 O1 -9.1295 -4.1509 12.4379 O.2 1 BBSP -0.5700 5 O2 -7.8958 -2.5619 17.0995 O.2 1 BBSP -0.6500 6 O3 -6.0663 -4.1510 16.3659 O.2 1 BBSP -0.6500 7 N1 -7.2304 -2.7171 14.6762 N.3 1 BBSP -0.8650 8 C1 -8.9510 -2.9834 12.7050 C.2 1 BBSP 0.6580 9 C2 -8.3961 -2.1511 13.9087 C.3 1 BBSP 0.3600 10 C3 -8.0751 -0.9771 12.9464 C.3 1 BBSP 0.2170 11 C4 -8.5537 -4.7627 15.8442 C.2 1 BBSP -0.0090 12 C5 -8.1675 -5.9435 15.2018 C.2 1 BBSP -0.1500 13 C6 -9.1177 -6.9383 14.9634 C.2 1 BBSP -0.1500 14 C7 -10.4369 -6.7510 15.3784 C.2 1 BBSP 0.1110 15 C8 -10.8172 -5.5803 16.0366 C.2 1 BBSP -0.1500 16 C9 -9.8718 -4.5815 16.2766 C.2 1 BBSP -0.1500 17 H1 -6.4251 -3.0464 14.1407 H 1 BBSP 0.4200 18 H2 -9.2007 -1.8904 14.6120 H 1 BBSP 0.0000 19 H31 -7.0365 -0.9493 12.5974 H 1 BBSP 0.0000 20 H32 -8.3230 0.0106 13.3475 H 1 BBSP 0.0000 21 H5 -7.1391 -6.0958 14.8821 H 1 BBSP 0.1500 22 H6 -8.8222 -7.8521 14.4536 H 1 BBSP 0.1500 23 H8 -11.8433 -5.4410 16.3683 H 1 BBSP 0.1500 24 H9 -10.1698 -3.6760 16.8011 H 1 BBSP 0.1500 @BOND 1 1 14 1 2 2 10 1 3 2 8 1 4 3 11 1 5 3 7 1 6 3 6 2 7 3 5 2 8 4 8 2 9 7 17 1 10 7 9 1 11 8 9 1 12 9 18 1 13 9 10 1 14 10 20 1 15 10 19 1 16 11 16 1 17 11 12 2 18 12 21 1 19 12 13 1 20 13 22 1 21 13 14 2 22 14 15 1 23 15 23 1 24 15 16 2 25 16 24 1 @SUBSTRUCTURE 1 BBSP 1 @COMMENT COMMENT (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON @MOLECULE BEVJER10 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.5626 -3.4018 13.6992 C.2 1 CHGB -0.0310 2 C2 -8.2870 -4.8168 13.9343 C.2 1 CHGB -0.0310 3 C3 -8.4006 -2.5213 12.6800 C.2 1 CHGB 0.1610 4 C4 -7.8420 -2.8938 11.4184 C.1 1 CHGB 0.4921 5 N5 -7.4410 -3.2487 10.3907 N.1 1 CHGB -0.5571 6 C6 -8.9419 -1.1990 12.7078 C.1 1 CHGB 0.4921 7 N7 -9.4476 -0.1568 12.7430 N.1 1 CHGB -0.5571 8 C8 -7.3061 -5.6973 13.6137 C.2 1 CHGB 0.1610 9 C9 -6.1483 -5.3248 12.8632 C.1 1 CHGB 0.4921 10 N10 -5.1967 -4.9699 12.3053 N.1 1 CHGB -0.5571 11 C11 -7.2482 -7.0196 14.1526 C.1 1 CHGB 0.4921 12 N12 -7.2032 -8.0618 14.6575 N.1 1 CHGB -0.5571 13 C1B -9.2053 -3.4018 15.0108 C.2 1 CHGB -0.0310 14 C2B -9.4809 -4.8168 14.7757 C.2 1 CHGB -0.0310 15 C3B -9.3673 -2.5213 16.0300 C.2 1 CHGB 0.1610 16 C8B -10.4618 -5.6973 15.0963 C.2 1 CHGB 0.1610 17 C4B -9.9259 -2.8938 17.2916 C.1 1 CHGB 0.4921 18 C6B -8.8260 -1.1990 16.0022 C.1 1 CHGB 0.4921 19 C9B -11.6196 -5.3248 15.8468 C.1 1 CHGB 0.4921 20 C11B -10.5197 -7.0196 14.5574 C.1 1 CHGB 0.4921 21 N5B -10.3269 -3.2487 18.3193 N.1 1 CHGB -0.5571 22 N7B -8.3203 -0.1568 15.9670 N.1 1 CHGB -0.5571 23 N10B -12.5713 -4.9699 16.4047 N.1 1 CHGB -0.5571 24 N12B -10.5647 -8.0618 14.0525 N.1 1 CHGB -0.5571 @BOND 1 1 2 1 2 1 3 2 3 1 13 1 4 2 8 2 5 2 14 1 6 3 4 1 7 3 6 1 8 4 5 3 9 6 7 3 10 8 9 1 11 8 11 1 12 9 10 3 13 11 12 3 14 13 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 3 22 18 22 3 23 19 23 3 24 20 24 3 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT @MOLECULE BEWCUB 59 61 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.4600 -4.5425 14.5213 N.3 1 BEWC -0.3940 2 C2 -8.1473 -4.4467 14.0828 C.2 1 BEWC 0.1234 3 C3 -7.9618 -5.0830 12.9159 C.2 1 BEWC -0.0822 4 C4 -9.2455 -5.6722 12.4107 C.3 1 BEWC 0.1382 5 C5 -10.2040 -5.4037 13.5710 C.3 1 BEWC 0.3630 6 C6 -11.2033 -4.2688 13.4898 C.2 1 BEWC -0.2400 7 C7 -10.3129 -3.4839 14.3486 C.2 1 BEWC 0.7010 8 C8 -12.3860 -4.0450 12.8869 C.2 1 BEWC -0.2454 9 S9 -6.4387 -5.1715 12.0259 S.2 1 BEWC 0.3880 10 C10 -5.5543 -6.3432 13.0558 C.2 1 BEWC -0.0940 11 C11 -5.9147 -7.6330 13.0506 C.2 1 BEWC -0.0410 12 N12 -5.2880 -8.5778 13.8276 N.3 1 BEWC -0.5390 13 C13 -5.6988 -9.8981 13.8837 C.2 1 BEWC 0.5690 14 O14 -6.6875 -10.3451 13.3093 O.2 1 BEWC -0.5700 15 C15 -4.8365 -10.7609 14.7670 C.3 1 BEWC 0.0610 16 O16 -6.7786 -5.9093 10.7644 O.2 1 BEWC -0.5000 17 C17 -13.1350 -2.7421 13.0269 C.3 1 BEWC 0.1382 18 C18 -13.1091 -5.0480 12.0072 C.3 1 BEWC 0.4182 19 O19 -12.3381 -6.2441 11.8532 O.3 1 BEWC -0.4300 20 C20 -12.9335 -7.1782 11.0618 C.2 1 BEWC 0.6590 21 O21 -14.0264 -7.0600 10.5278 O.2 1 BEWC -0.5700 22 C22 -12.0496 -8.3811 10.9366 C.3 1 BEWC 0.0610 23 O23 -10.2700 -2.3231 14.6953 O.2 1 BEWC -0.5700 24 C24 -7.1266 -3.6904 14.8642 C.2 1 BEWC 0.7056 25 O25 -5.9639 -3.5412 14.5182 O.2 1 BEWC -0.5700 26 O26 -7.6699 -3.2327 16.0185 O.3 1 BEWC -0.4300 27 C27 -6.8102 -2.4243 16.8301 C.3 1 BEWC 0.4235 28 C28 -6.8193 -0.9896 16.3597 C.2 1 BEWC -0.1435 29 C29 -5.6228 -0.3478 16.0074 C.2 1 BEWC -0.1500 30 C30 -5.6308 0.9795 15.5706 C.2 1 BEWC -0.1500 31 C31 -6.8457 1.6714 15.4843 C.2 1 BEWC 0.1330 32 C32 -8.0475 1.0441 15.8312 C.2 1 BEWC -0.1500 33 C33 -8.0283 -0.2823 16.2685 C.2 1 BEWC -0.1500 34 N34 -6.8579 3.0651 15.0242 N.2 1 BEWC 0.9070 35 O35 -5.7746 3.5765 14.7045 O.3 1 BEWC -0.5200 36 O36 -7.9487 3.6524 14.9858 O.2 1 BEWC -0.5200 37 H1 -9.5681 -5.1885 11.4826 H 1 BEWC 0.0000 38 H2 -9.1419 -6.7483 12.2370 H 1 BEWC 0.0000 39 H3 -10.5570 -6.3194 14.0629 H 1 BEWC 0.0000 40 H4 -4.7422 -5.9900 13.6810 H 1 BEWC 0.1500 41 H5 -6.7308 -7.9971 12.4261 H 1 BEWC 0.1500 42 H6 -4.4928 -8.2952 14.3885 H 1 BEWC 0.3700 43 H7 -3.8377 -10.3338 14.8926 H 1 BEWC 0.0000 44 H8 -5.3121 -10.8598 15.7462 H 1 BEWC 0.0000 45 H9 -4.7281 -11.7479 14.3085 H 1 BEWC 0.0000 46 H10 -14.1282 -2.9217 13.4518 H 1 BEWC 0.0000 47 H11 -12.6240 -2.0272 13.6771 H 1 BEWC 0.0000 48 H12 -13.2577 -2.2699 12.0466 H 1 BEWC 0.0000 49 H13 -14.0734 -5.2957 12.4672 H 1 BEWC 0.0000 50 H14 -13.2756 -4.6003 11.0198 H 1 BEWC 0.0000 51 H15 -11.8704 -8.8137 11.9242 H 1 BEWC 0.0000 52 H16 -12.5438 -9.1308 10.3122 H 1 BEWC 0.0000 53 H17 -11.1057 -8.0990 10.4633 H 1 BEWC 0.0000 54 H18 -7.1952 -2.4615 17.8557 H 1 BEWC 0.0000 55 H19 -5.7970 -2.8432 16.8657 H 1 BEWC 0.0000 56 H20 -9.0013 1.5629 15.7609 H 1 BEWC 0.1500 57 H21 -8.9688 -0.7717 16.5219 H 1 BEWC 0.1500 58 H22 -4.6758 -0.8828 16.0590 H 1 BEWC 0.1500 59 H23 -4.6897 1.4532 15.2986 H 1 BEWC 0.1500 @BOND 1 1 2 1 2 1 5 1 3 1 7 am 4 2 3 2 5 2 24 1 6 3 4 1 7 3 9 1 8 4 5 1 9 4 37 1 10 4 38 1 11 5 6 1 12 5 39 1 13 6 7 1 14 6 8 2 15 7 23 2 16 8 17 1 17 8 18 1 18 9 10 1 19 9 16 2 20 10 11 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 am 25 12 42 1 26 13 14 2 27 13 15 1 28 15 43 1 29 15 44 1 30 15 45 1 31 17 46 1 32 17 47 1 33 17 48 1 34 18 19 1 35 18 49 1 36 18 50 1 37 19 20 1 38 20 21 2 39 20 22 1 40 22 51 1 41 22 52 1 42 22 53 1 43 24 25 2 44 24 26 1 45 26 27 1 46 27 28 1 47 27 54 1 48 27 55 1 49 28 29 2 50 28 33 1 51 29 30 1 52 29 58 1 53 30 31 2 54 30 59 1 55 31 32 1 56 31 34 1 57 32 33 2 58 32 56 1 59 33 57 1 60 34 35 1 61 34 36 2 @SUBSTRUCTURE 1 BEWC 1 @COMMENT COMMENT 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER @MOLECULE BEWKUJ04 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.6591 -4.9168 12.3108 S.1 1 BEWK 0.8491 2 O1 -11.3221 -6.1340 11.8625 O.2 1 BEWK -0.6500 3 O2 -10.7467 -3.8106 11.3483 O.2 1 BEWK -0.6500 4 N1 -9.1721 -5.1341 12.8512 N.3 1 BEWK -0.2881 5 N2 -14.0534 -3.0980 16.8966 N.3 1 BEWK -0.9000 6 N3 -8.3254 -4.2835 10.7924 N.2 1 BEWK -0.1790 7 C1 -11.6515 -4.3687 13.7041 C.2 1 BEWK -0.0090 8 C2 -12.3132 -5.3132 14.4873 C.2 1 BEWK -0.1500 9 C3 -13.0914 -4.8844 15.5654 C.2 1 BEWK -0.1500 10 C4 -13.1819 -3.5256 15.8868 C.2 1 BEWK 0.1000 11 C5 -12.5678 -2.5905 15.0460 C.2 1 BEWK -0.1500 12 C6 -11.7872 -3.0058 13.9638 C.2 1 BEWK -0.1500 13 C7 -8.1647 -4.9328 11.9710 C.2 1 BEWK 0.1090 14 C8 -6.8638 -5.3847 12.2626 C.2 1 BEWK -0.1500 15 C9 -5.8198 -5.1805 11.3599 C.2 1 BEWK -0.1500 16 C10 -6.0659 -4.5200 10.1636 C.2 1 BEWK -0.1500 17 C11 -7.3516 -4.0739 9.9031 C.2 1 BEWK 0.2110 18 H1 -12.2428 -6.3719 14.2519 H 1 BEWK 0.1500 19 H2 -13.6309 -5.6238 16.1506 H 1 BEWK 0.1500 20 H3 -12.6972 -1.5268 15.2247 H 1 BEWK 0.1500 21 H4 -11.3101 -2.2692 13.3249 H 1 BEWK 0.1500 22 H5 -14.2020 -3.7885 17.6254 H 1 BEWK 0.4000 23 H6 -13.8293 -2.1812 17.2689 H 1 BEWK 0.4000 24 H7 -6.6690 -5.9082 13.1980 H 1 BEWK 0.1500 25 H8 -7.6341 -3.5467 9.0007 H 1 BEWK 0.1500 26 H9 -5.2670 -4.3552 9.4474 H 1 BEWK 0.1500 27 H10 -4.8214 -5.5423 11.5954 H 1 BEWK 0.1500 28 H11 -9.2800 -3.9297 10.6014 H 1 BEWK 0.4570 @BOND 1 1 7 1 2 1 4 1 3 1 3 2 4 1 2 2 5 4 13 am 6 5 23 1 7 5 22 1 8 5 10 1 9 6 28 1 10 6 17 1 11 6 13 2 12 7 12 2 13 7 8 1 14 8 18 1 15 8 9 2 16 9 19 1 17 9 10 1 18 10 11 2 19 11 20 1 20 11 12 1 21 12 21 1 22 13 14 1 23 14 24 1 24 14 15 2 25 15 27 1 26 15 16 1 27 16 26 1 28 16 17 2 29 17 25 1 @SUBSTRUCTURE 1 BEWK 1 @COMMENT COMMENT 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG @MOLECULE BIHKEI01 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.7716 -2.9955 14.2543 O.3 1 BIHK -0.8290 2 O2 -9.8028 -7.2137 13.9344 O.3 1 BIHK -0.5600 3 O3 -11.3719 -6.0058 15.2078 O.3 1 BIHK -0.6800 4 N1 -7.2539 -3.4869 14.6747 N.2 1 BIHK -0.1790 5 C1 -9.6292 -3.5461 14.3353 C.2 1 BIHK -0.1710 6 C2 -8.4271 -2.8343 14.5350 C.2 1 BIHK 0.2175 7 C3 -8.3957 -1.3349 14.6274 C.3 1 BIHK 0.1435 8 C4 -7.1390 -4.8217 14.6424 C.2 1 BIHK 0.2110 9 C5 -8.2600 -5.5732 14.4293 C.2 1 BIHK -0.1435 10 C6 -8.4600 -7.0363 14.4112 C.3 1 BIHK 0.4235 11 C7 -10.5356 -5.9741 14.0681 C.3 1 BIHK 0.7035 12 C8 -9.4710 -4.9338 14.2583 C.2 1 BIHK -0.1435 13 H23 -11.5294 -5.0517 15.3789 H 1 BIHK 0.4000 14 H3 -6.4222 -2.9264 14.8291 H 1 BIHK 0.4570 15 H131 -7.3708 -0.9705 14.7516 H 1 BIHK 0.0000 16 H132 -8.9770 -0.9925 15.4894 H 1 BIHK 0.0000 17 H133 -8.7971 -0.8855 13.7136 H 1 BIHK 0.0000 18 H14 -6.1514 -5.2349 14.7979 H 1 BIHK 0.1500 19 H161 -8.3810 -7.4669 15.4140 H 1 BIHK 0.0000 20 H162 -7.7751 -7.5428 13.7259 H 1 BIHK 0.0000 21 H17 -11.1275 -5.8182 13.1610 H 1 BIHK 0.0000 @BOND 1 1 5 1 2 2 11 1 3 2 10 1 4 3 13 1 5 3 11 1 6 4 14 1 7 4 8 1 8 4 6 2 9 5 12 2 10 5 6 1 11 6 7 1 12 7 17 1 13 7 16 1 14 7 15 1 15 8 18 1 16 8 9 2 17 9 12 1 18 9 10 1 19 10 20 1 20 10 19 1 21 11 21 1 22 11 12 1 @SUBSTRUCTURE 1 BIHK 1 @COMMENT COMMENT PYRIDOXAL @MOLECULE BIPDEJ02 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3726 -4.8729 14.3028 N.3 1 UNCH -0.4691 2 C1 -7.4540 -5.4673 15.1648 C.2 1 UNCH 0.6900 3 O1 -6.2769 -5.1266 15.2560 O.2 1 UNCH -0.5700 4 N2 -7.9411 -6.4832 15.9495 N.3 1 UNCH -0.4900 5 C2 -9.2361 -6.9297 15.9894 C.2 1 UNCH 0.6156 6 O2 -9.5985 -7.8228 16.7462 O.2 1 UNCH -0.5700 7 C3 -10.1544 -6.2466 15.0605 C.2 1 UNCH 0.1639 8 F1 -11.4404 -6.6418 15.0485 F 1 UNCH -0.1495 9 C4 -9.6989 -5.2702 14.2769 C.2 1 UNCH -0.0410 10 C5 -7.8759 -3.7839 13.4619 C.3 1 UNCH 0.5801 11 C6 -7.7514 -2.4611 14.2152 C.3 1 UNCH 0.0000 12 C7 -9.0174 -1.7357 13.8330 C.3 1 UNCH 0.0000 13 C8 -9.2106 -2.1898 12.4054 C.3 1 UNCH 0.2800 14 O3 -8.7669 -3.5516 12.3542 O.3 1 UNCH -0.5600 15 H2 -7.2877 -6.9206 16.5806 H 1 UNCH 0.3700 16 H4 -10.3715 -4.7662 13.5914 H 1 UNCH 0.1500 17 H5 -6.9029 -4.0825 13.0542 H 1 UNCH 0.0000 18 H61 -7.6250 -2.5643 15.2967 H 1 UNCH 0.0000 19 H62 -6.8896 -1.9031 13.8284 H 1 UNCH 0.0000 20 H71 -9.8487 -2.0846 14.4564 H 1 UNCH 0.0000 21 H72 -8.9462 -0.6493 13.9298 H 1 UNCH 0.0000 22 H81 -10.2529 -2.1293 12.0807 H 1 UNCH 0.0000 23 H82 -8.5927 -1.6065 11.7141 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 9 1 3 1 10 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 15 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 2 12 9 16 1 13 10 11 1 14 10 14 1 15 10 17 1 16 11 12 1 17 11 18 1 18 11 19 1 19 12 13 1 20 12 20 1 21 12 21 1 22 13 14 1 23 13 22 1 24 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR @MOLECULE BIPJUF10 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.5426 -3.1043 14.1621 C.2 1 UNCH 0.0862 2 C2 -8.1148 -4.3981 13.8468 C.2 1 UNCH 0.1330 3 C3 -8.7663 -5.5329 14.3545 C.2 1 UNCH -0.1500 4 C4 -9.8807 -5.3518 15.1832 C.2 1 UNCH 0.1330 5 C5 -10.3403 -4.0620 15.4919 C.2 1 UNCH -0.1500 6 C6 -9.6722 -2.9435 14.9786 C.2 1 UNCH -0.1500 7 C7 -7.8617 -1.8795 13.7040 C.2 1 UNCH 0.6338 8 O1 -6.5293 -2.0119 13.7657 O.3 1 UNCH -0.6500 9 O2 -8.4072 -0.8370 13.4033 O.2 1 UNCH -0.5700 10 N1 -7.0220 -4.6104 12.9179 N.2 1 UNCH 0.9070 11 O3 -6.0938 -5.3329 13.3019 O.3 1 UNCH -0.5200 12 O4 -7.1336 -4.1044 11.7939 O.2 1 UNCH -0.5200 13 N2 -10.5843 -6.5234 15.7239 N.2 1 UNCH 0.9070 14 O5 -10.1950 -7.6409 15.3605 O.3 1 UNCH -0.5200 15 O6 -11.5211 -6.3195 16.5070 O.2 1 UNCH -0.5200 16 H1 -6.1718 -1.1514 13.4541 H 1 UNCH 0.5000 17 H31 -8.4131 -6.5301 14.0937 H 1 UNCH 0.1500 18 H51 -11.2117 -3.9100 16.1286 H 1 UNCH 0.1500 19 H61 -10.0305 -1.9439 15.2269 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 10 1 6 3 4 2 7 3 17 1 8 4 5 1 9 4 13 1 10 5 6 2 11 5 18 1 12 6 19 1 13 7 8 1 14 7 9 2 15 8 16 1 16 10 11 1 17 10 12 2 18 13 14 1 19 13 15 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,4-DINITROBENZOIC ACID @MOLECULE BIPYCL01 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.9478 -4.8693 16.0403 N.2 1 BIPY -0.1790 2 C1 -8.5627 -4.6651 14.7565 C.2 1 BIPY 0.3610 3 C2 -7.2408 -4.9640 14.3971 C.2 1 BIPY -0.1500 4 C3 -6.3623 -5.4656 15.3546 C.2 1 BIPY -0.1500 5 C4 -6.8022 -5.6629 16.6573 C.2 1 BIPY -0.1500 6 C5 -8.1134 -5.3515 16.9823 C.2 1 BIPY 0.2110 7 N2 -9.6159 -4.6735 12.5923 N.2 1 BIPY -0.1790 8 C6 -9.5732 -4.1341 13.8355 C.2 1 BIPY 0.3610 9 C7 -10.4798 -3.1135 14.1554 C.2 1 BIPY -0.1500 10 C8 -11.4002 -2.6847 13.2019 C.2 1 BIPY -0.1500 11 C9 -11.4103 -3.2695 11.9420 C.2 1 BIPY -0.1500 12 C10 -10.4966 -4.2718 11.6548 C.2 1 BIPY 0.2110 13 H1 -9.9049 -4.6686 16.3421 H 1 BIPY 0.4570 14 H2 -6.8594 -4.7848 13.3925 H 1 BIPY 0.1500 15 H3 -5.3269 -5.6928 15.0924 H 1 BIPY 0.1500 16 H4 -6.1214 -6.0503 17.4155 H 1 BIPY 0.1500 17 H5 -8.5168 -5.4795 17.9837 H 1 BIPY 0.1500 18 H6 -8.9750 -5.4236 12.3206 H 1 BIPY 0.4570 19 H7 -10.4699 -2.6127 15.1227 H 1 BIPY 0.1500 20 H8 -12.1053 -1.8834 13.4327 H 1 BIPY 0.1500 21 H9 -12.1231 -2.9378 11.1868 H 1 BIPY 0.1500 22 H10 -10.4512 -4.7658 10.6875 H 1 BIPY 0.1500 @BOND 1 1 13 1 2 1 6 2 3 1 2 1 4 2 8 1 5 2 3 2 6 3 14 1 7 3 4 1 8 4 15 1 9 4 5 2 10 5 16 1 11 5 6 1 12 6 17 1 13 7 18 1 14 7 12 2 15 7 8 1 16 8 9 2 17 9 19 1 18 9 10 1 19 10 20 1 20 10 11 2 21 11 21 1 22 11 12 1 23 12 22 1 @SUBSTRUCTURE 1 BIPY 1 @COMMENT COMMENT 2,2'-BIPYRIDINIUM DICHLORIDE @MOLECULE BITNAT10 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.5687 -5.5963 12.7150 C.2 1 BITN 0.0400 2 C2 -11.4179 -6.2797 11.8290 C.2 1 BITN -0.1500 3 C3 -12.2309 -5.5254 10.9773 C.2 1 BITN -0.1500 4 C4 -12.1993 -4.1347 11.0070 C.2 1 BITN -0.1500 5 C5 -11.3499 -3.4639 11.8932 C.2 1 BITN -0.1500 6 C6 -10.5199 -4.2005 12.7626 C.2 1 BITN 0.2272 7 N1 -9.6354 -3.6672 13.6860 N.2 1 BITN -0.5653 8 C7 -9.0290 -4.6478 14.3222 C.2 1 BITN 0.3021 9 S1 -9.4636 -6.2345 13.8718 S.3 1 BITN -0.0800 10 N2 -8.0673 -4.4416 15.3270 N.3 1 BITN 0.6456 11 C8 -7.5750 -3.2471 15.8388 C.2 1 BITN -0.3316 12 C9 -6.6518 -3.5865 16.8046 C.2 1 BITN -0.1500 13 C10 -6.6346 -4.9928 16.8260 C.2 1 BITN 0.1078 14 N3 -7.4853 -5.5127 15.9380 N.2 1 BITN -0.7068 15 C11 -5.8170 -5.8845 17.6829 C.3 1 BITN 0.1810 16 C12 -8.0153 -1.9077 15.3752 C.3 1 BITN 0.1800 17 H1 -11.4432 -7.3650 11.8052 H 1 BITN 0.1500 18 H2 -12.8963 -6.0347 10.2830 H 1 BITN 0.1500 19 H3 -12.8380 -3.5626 10.3379 H 1 BITN 0.1500 20 H4 -11.3229 -2.3791 11.9188 H 1 BITN 0.1500 21 H5 -6.0697 -2.9064 17.4114 H 1 BITN 0.1500 22 H6 -5.1764 -6.5257 17.0688 H 1 BITN 0.0000 23 H7 -6.4603 -6.5227 18.2971 H 1 BITN 0.0000 24 H8 -5.1737 -5.3064 18.3539 H 1 BITN 0.0000 25 H9 -9.0874 -1.7672 15.5445 H 1 BITN 0.0000 26 H10 -7.4898 -1.1178 15.9225 H 1 BITN 0.0000 27 H11 -7.7983 -1.7702 14.3113 H 1 BITN 0.0000 @BOND 1 1 9 1 2 1 6 1 3 1 2 2 4 2 17 1 5 2 3 1 6 3 18 1 7 3 4 2 8 4 19 1 9 4 5 1 10 5 20 1 11 5 6 2 12 6 7 1 13 7 8 2 14 8 10 am 15 8 9 1 16 10 14 1 17 10 11 1 18 11 16 1 19 11 12 2 20 12 21 1 21 12 13 1 22 13 15 1 23 13 14 2 24 15 24 1 25 15 23 1 26 15 22 1 27 16 27 1 28 16 26 1 29 16 25 1 @SUBSTRUCTURE 1 BITN 1 @COMMENT COMMENT 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE @MOLECULE BIYBIU10 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 C23 -9.7950 -3.3132 13.7261 C.2 1 BIYB 0.1000 2 C24 -9.6673 -4.5046 12.9922 C.2 1 BIYB 0.1015 3 C25 -10.3720 -4.6597 11.7883 C.2 1 BIYB -0.1500 4 C26 -11.1877 -3.6375 11.3031 C.2 1 BIYB -0.1500 5 C27 -11.3009 -2.4482 12.0145 C.2 1 BIYB -0.1500 6 C28 -10.6036 -2.2856 13.2131 C.2 1 BIYB -0.1500 7 C29 -7.6724 -3.6190 16.8084 C.2 1 BIYB -0.1500 8 C30 -6.8255 -4.4841 17.5039 C.2 1 BIYB -0.1500 9 C31 -6.5512 -5.7466 16.9900 C.2 1 BIYB -0.1500 10 C32 -7.1192 -6.1395 15.7781 C.2 1 BIYB -0.1500 11 N1 -9.0798 -3.0830 14.9148 N.3 1 BIYB -0.6000 12 S1 -8.6393 -5.8635 13.5245 S.3 1 BIYB -0.2030 13 C21 -7.9714 -5.2761 15.0723 C.2 1 BIYB 0.1015 14 C22 -8.2692 -4.0073 15.5976 C.2 1 BIYB 0.1000 15 H25 -10.2854 -5.5814 11.2171 H 1 BIYB 0.1500 16 H26 -11.7264 -3.7694 10.3684 H 1 BIYB 0.1500 17 H27 -11.9266 -1.6441 11.6358 H 1 BIYB 0.1500 18 H29 -7.8630 -2.6314 17.2203 H 1 BIYB 0.1500 19 H30 -6.3772 -4.1685 18.4425 H 1 BIYB 0.1500 20 H31 -5.8912 -6.4239 17.5258 H 1 BIYB 0.1500 21 H10 -9.3966 -2.2960 15.4650 H 1 BIYB 0.4000 22 H1 -10.6948 -1.3431 13.7468 H 1 BIYB 0.1500 23 H2 -6.8889 -7.1265 15.3830 H 1 BIYB 0.1500 @BOND 1 13 12 1 2 13 10 1 3 13 14 2 4 14 11 1 5 14 7 1 6 1 11 1 7 1 6 1 8 1 2 2 9 2 12 1 10 2 3 1 11 3 15 1 12 3 4 2 13 4 16 1 14 4 5 1 15 5 17 1 16 5 6 2 17 6 22 1 18 7 18 1 19 7 8 2 20 8 19 1 21 8 9 1 22 9 20 1 23 9 10 2 24 10 23 1 25 11 21 1 @SUBSTRUCTURE 1 BIYB 1 @COMMENT COMMENT PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) @MOLECULE BODKOU 37 37 1 0 0 SMALL USER_CHARGES @ATOM 1 C10 -8.5960 -3.4175 9.7954 C.3 1 BODK 0.2300 2 S11 -9.6850 -2.0390 10.1998 S.3 1 BODK -0.3710 3 C12 -10.6665 -2.7817 11.4188 C.2 1 BODK 0.7320 4 S13 -11.4860 -1.7486 12.5575 S.3 1 BODK -0.3710 5 C14 -12.3482 -3.2104 13.1913 C.3 1 BODK 0.5000 6 N15 -11.6779 -4.3558 12.5736 N.3 1 BODK -0.5770 7 N16 -10.8750 -4.0630 11.5078 N.2 1 BODK -0.5030 8 C17 -12.2621 -3.2900 14.7055 C.3 1 BODK 0.0000 9 H8 -8.0651 -3.7675 10.6844 H 1 BODK 0.0000 10 H9 -9.1624 -4.2452 9.3599 H 1 BODK 0.0000 11 H10 -7.8559 -3.0864 9.0618 H 1 BODK 0.0000 12 H13 -12.7527 -2.4294 15.1737 H 1 BODK 0.0000 13 H14 -12.7639 -4.1924 15.0729 H 1 BODK 0.0000 14 H15 -11.2250 -3.3232 15.0593 H 1 BODK 0.0000 15 H1 -13.3915 -3.1653 12.8621 H 1 BODK 0.0000 16 H2 -12.3398 -5.1053 12.3623 H 1 BODK 0.3600 17 N26 -5.0853 -5.2620 16.2061 N.2 1 BODK -0.5653 18 C27 -3.8111 -5.0836 15.9735 C.2 1 BODK 0.4621 19 S28 -3.4333 -4.3553 14.4695 S.3 1 BODK -0.0800 20 C29 -5.1054 -4.2442 14.1131 C.2 1 BODK -0.1100 21 N30 -2.8504 -5.4608 16.8325 N.3 1 BODK -0.8840 22 N18 -8.9235 -5.3880 13.4011 N.3 1 BODK -0.8000 23 C19 -8.1282 -4.4136 13.9479 C.2 1 BODK 0.6300 24 O20 -8.0343 -3.2839 13.4945 O.2 1 BODK -0.5700 25 C21 -7.3208 -4.8462 15.1723 C.2 1 BODK 0.5360 26 N22 -7.8906 -5.3110 16.2513 N.2 1 BODK -0.5130 27 O23 -9.2910 -5.3087 16.1658 O.3 1 BODK -0.2170 28 H16 -9.2052 -6.1381 14.0221 H 1 BODK 0.3700 29 H17 -9.6578 -5.0437 12.7778 H 1 BODK 0.3700 30 H18 -9.4776 -6.6816 17.7097 H 1 BODK 0.0000 31 H19 -9.5016 -4.9540 18.1988 H 1 BODK 0.0000 32 H20 -10.9051 -5.6734 17.3759 H 1 BODK 0.0000 33 H24 -3.1509 -6.1230 17.5393 H 1 BODK 0.4000 34 H25 -1.9343 -5.6569 16.4494 H 1 BODK 0.4000 35 C24 -9.8138 -5.6762 17.4382 C.3 1 BODK 0.2800 36 C25 -5.8579 -4.7731 15.1482 C.2 1 BODK 0.1412 37 H3 -5.4406 -3.7978 13.1870 H 1 BODK 0.1500 @BOND 1 1 11 1 2 1 10 1 3 1 9 1 4 1 2 1 5 2 3 1 6 3 7 2 7 3 4 1 8 4 5 1 9 5 15 1 10 5 8 1 11 5 6 1 12 6 16 1 13 6 7 1 14 8 14 1 15 8 13 1 16 8 12 1 17 22 29 1 18 22 28 1 19 22 23 am 20 23 25 1 21 23 24 2 22 25 36 1 23 25 26 2 24 26 27 1 25 27 35 1 26 35 32 1 27 35 31 1 28 35 30 1 29 36 20 2 30 36 17 1 31 17 18 2 32 18 21 am 33 18 19 1 34 19 20 1 35 20 37 1 36 21 34 1 37 21 33 1 @SUBSTRUCTURE 1 BODK 1 @COMMENT COMMENT SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX @MOLECULE BSALAP01 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -4.6488 -2.1650 16.9381 BR 1 BRUR -0.1110 2 O1 -9.0505 -1.7703 12.8248 O.3 1 BRUR -0.5325 3 N1 -9.7667 -4.2478 13.5059 N.2 1 BRUR -0.6290 4 N2 -10.7353 -6.1291 14.5551 N.2 1 BRUR -0.6200 5 C1 -6.8968 -3.1523 15.4884 C.2 1 BRUR -0.1500 6 C2 -6.0348 -2.0677 15.6554 C.2 1 BRUR 0.1110 7 C3 -6.1831 -0.9125 14.8870 C.2 1 BRUR -0.1500 8 C4 -7.2054 -0.8375 13.9400 C.2 1 BRUR -0.1500 9 C5 -8.0703 -1.9154 13.7677 C.2 1 BRUR 0.0825 10 C6 -7.9198 -3.0759 14.5378 C.2 1 BRUR 0.0862 11 C7 -8.8131 -4.2439 14.3840 C.2 1 BRUR 0.3038 12 C8 -10.5789 -5.3896 13.4362 C.2 1 BRUR 0.4890 13 C9 -11.2199 -5.6866 12.2413 C.2 1 BRUR -0.1500 14 C10 -12.0505 -6.8022 12.1816 C.2 1 BRUR -0.1500 15 C11 -12.2201 -7.5800 13.3195 C.2 1 BRUR -0.1500 16 C12 -11.5490 -7.2049 14.4715 C.2 1 BRUR 0.1600 17 H1 -9.5837 -2.5968 12.8376 H 1 BRUR 0.4500 18 H2 -6.7708 -4.0459 16.0936 H 1 BRUR 0.1500 19 H3 -5.5120 -0.0672 15.0170 H 1 BRUR 0.1500 20 H4 -7.3302 0.0586 13.3378 H 1 BRUR 0.1500 21 H5 -8.6131 -5.1040 15.0501 H 1 BRUR 0.0600 22 H6 -11.0730 -5.0553 11.3724 H 1 BRUR 0.1500 23 H7 -12.5615 -7.0562 11.2575 H 1 BRUR 0.1500 24 H8 -12.8617 -8.4541 13.3112 H 1 BRUR 0.1500 25 H9 -11.6527 -7.7775 15.3889 H 1 BRUR 0.1500 @BOND 1 1 6 1 2 2 9 1 3 2 17 1 4 3 11 2 5 3 12 am 6 4 12 2 7 4 16 1 8 5 6 2 9 5 10 1 10 5 18 1 11 6 7 1 12 7 8 2 13 7 19 1 14 8 9 1 15 8 20 1 16 9 10 2 17 10 11 1 18 11 21 1 19 12 13 1 20 13 14 2 21 13 22 1 22 14 15 1 23 14 23 1 24 15 16 2 25 15 24 1 26 16 25 1 @SUBSTRUCTURE 1 BRUR 1 @COMMENT COMMENT 4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL @MOLECULE BUPSLB10 38 37 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -8.7898 -3.1065 14.4282 P 1 UNCH 0.6773 2 S1 -10.5491 -2.2321 14.4431 S.2 1 UNCH -0.6773 3 C1 -7.6388 -2.4220 13.1008 C.3 1 UNCH 0.0000 4 C2 -8.0166 -2.9766 11.7195 C.3 1 UNCH 0.0000 5 C3 -7.7526 -0.8798 13.0380 C.3 1 UNCH 0.0000 6 C4 -6.1543 -2.7385 13.3543 C.3 1 UNCH 0.0000 7 C5 -7.8609 -2.7869 15.9463 C.3 1 UNCH 0.0000 8 H1 -9.0900 -2.8795 11.5314 H 1 UNCH 0.0000 9 H2 -7.7510 -4.0332 11.6403 H 1 UNCH 0.0000 10 H3 -7.4848 -2.4523 10.9172 H 1 UNCH 0.0000 11 H4 -7.0275 -0.4535 12.3350 H 1 UNCH 0.0000 12 H5 -7.5707 -0.4305 14.0192 H 1 UNCH 0.0000 13 H6 -8.7451 -0.5620 12.7044 H 1 UNCH 0.0000 14 H7 -5.5230 -2.3422 12.5500 H 1 UNCH 0.0000 15 H8 -5.9685 -3.8097 13.4054 H 1 UNCH 0.0000 16 H9 -5.8000 -2.2937 14.2889 H 1 UNCH 0.0000 17 H10 -6.9802 -3.4303 16.0074 H 1 UNCH 0.0000 18 H11 -8.4690 -2.9655 16.8341 H 1 UNCH 0.0000 19 H12 -7.5321 -1.7447 15.9861 H 1 UNCH 0.0000 20 P1A -8.9782 -5.3609 14.2818 P 1 UNCH 0.6773 21 S1A -7.2189 -6.2353 14.2669 S.2 1 UNCH -0.6773 22 C1A -10.1292 -6.0454 15.6092 C.3 1 UNCH 0.0000 23 C5A -9.9071 -5.6805 12.7637 C.3 1 UNCH 0.0000 24 C2A -9.7514 -5.4908 16.9905 C.3 1 UNCH 0.0000 25 C3A -10.0154 -7.5876 15.6720 C.3 1 UNCH 0.0000 26 C4A -11.6137 -5.7289 15.3557 C.3 1 UNCH 0.0000 27 H10A -10.7878 -5.0371 12.7026 H 1 UNCH 0.0000 28 H11A -9.2990 -5.5019 11.8759 H 1 UNCH 0.0000 29 H12A -10.2359 -6.7227 12.7239 H 1 UNCH 0.0000 30 H1A -8.6780 -5.5879 17.1786 H 1 UNCH 0.0000 31 H2A -10.0170 -4.4342 17.0697 H 1 UNCH 0.0000 32 H3A -10.2832 -6.0151 17.7928 H 1 UNCH 0.0000 33 H4A -10.7405 -8.0139 16.3750 H 1 UNCH 0.0000 34 H5A -10.1973 -8.0369 14.6908 H 1 UNCH 0.0000 35 H6A -9.0229 -7.9054 16.0056 H 1 UNCH 0.0000 36 H7A -12.2450 -6.1252 16.1600 H 1 UNCH 0.0000 37 H8A -11.7995 -4.6577 15.3046 H 1 UNCH 0.0000 38 H9A -11.9679 -6.1737 14.4211 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 7 1 4 1 20 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 20 21 2 21 20 22 1 22 20 23 1 23 22 24 1 24 22 25 1 25 22 26 1 26 23 27 1 27 23 28 1 28 23 29 1 29 24 30 1 30 24 31 1 31 24 32 1 32 25 33 1 33 25 34 1 34 25 35 1 35 26 36 1 36 26 37 1 37 26 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER @MOLECULE BUPSLD10 39 38 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -10.5312 -4.1464 15.3751 P 1 BUPS 0.9253 2 P2 -8.5256 -5.7414 13.1924 P 1 BUPS 0.9253 3 S1 -12.2754 -4.1015 14.4738 S.2 1 BUPS -0.6773 4 S2 -7.7101 -7.1766 14.2562 S.2 1 BUPS -0.6773 5 S3 -8.8240 -3.8895 14.1604 S.3 1 BUPS -0.4960 6 C11 -10.3800 -2.8077 16.7239 C.3 1 BUPS 0.0000 7 C12 -10.4375 -1.4079 16.0772 C.3 1 BUPS 0.0000 8 C13 -11.5341 -2.9140 17.7405 C.3 1 BUPS 0.0000 9 C14 -9.0523 -2.9288 17.4958 C.3 1 BUPS 0.0000 10 C15 -10.3053 -5.6703 16.3223 C.3 1 BUPS 0.0000 11 C21 -7.5037 -5.3240 11.6382 C.3 1 BUPS 0.0000 12 C22 -6.1311 -4.7551 12.0545 C.3 1 BUPS 0.0000 13 C23 -7.2611 -6.5823 10.7811 C.3 1 BUPS 0.0000 14 C24 -8.2131 -4.2774 10.7580 C.3 1 BUPS 0.0000 15 C25 -10.1093 -6.2502 12.4829 C.3 1 BUPS 0.0000 16 H121 -9.6171 -1.2609 15.3685 H 1 BUPS 0.0000 17 H122 -10.3670 -0.6178 16.8334 H 1 BUPS 0.0000 18 H123 -11.3735 -1.2603 15.5300 H 1 BUPS 0.0000 19 H131 -11.4543 -2.1391 18.5117 H 1 BUPS 0.0000 20 H132 -11.5327 -3.8828 18.2476 H 1 BUPS 0.0000 21 H133 -12.5084 -2.7957 17.2574 H 1 BUPS 0.0000 22 H141 -8.1882 -2.8581 16.8298 H 1 BUPS 0.0000 23 H142 -8.9840 -3.8823 18.0271 H 1 BUPS 0.0000 24 H143 -8.9564 -2.1326 18.2431 H 1 BUPS 0.0000 25 H151 -11.0455 -5.7487 17.1225 H 1 BUPS 0.0000 26 H152 -9.3101 -5.7207 16.7693 H 1 BUPS 0.0000 27 H153 -10.4392 -6.5425 15.6779 H 1 BUPS 0.0000 28 H221 -5.5736 -5.4694 12.6681 H 1 BUPS 0.0000 29 H222 -6.2396 -3.8364 12.6386 H 1 BUPS 0.0000 30 H223 -5.5163 -4.5195 11.1784 H 1 BUPS 0.0000 31 H231 -6.6656 -6.3462 9.8917 H 1 BUPS 0.0000 32 H232 -6.7224 -7.3527 11.3405 H 1 BUPS 0.0000 33 H233 -8.2025 -7.0207 10.4386 H 1 BUPS 0.0000 34 H241 -8.4130 -3.3537 11.3077 H 1 BUPS 0.0000 35 H242 -9.1691 -4.6528 10.3821 H 1 BUPS 0.0000 36 H243 -7.6018 -4.0148 9.8868 H 1 BUPS 0.0000 37 H251 -9.9790 -7.0849 11.7894 H 1 BUPS 0.0000 38 H252 -10.5901 -5.4297 11.9458 H 1 BUPS 0.0000 39 H253 -10.7865 -6.5922 13.2693 H 1 BUPS 0.0000 @BOND 1 1 3 2 2 1 5 1 3 1 6 1 4 1 10 1 5 2 4 2 6 2 5 1 7 2 11 1 8 2 15 1 9 6 7 1 10 6 8 1 11 6 9 1 12 7 16 1 13 7 17 1 14 7 18 1 15 8 19 1 16 8 20 1 17 8 21 1 18 9 22 1 19 9 23 1 20 9 24 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 12 1 25 11 13 1 26 11 14 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 @SUBSTRUCTURE 1 BUPS 1 @COMMENT COMMENT BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE @MOLECULE BUYTIY10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.2133 -3.9879 17.7745 N.2 1 BUYT -0.5653 2 C2 -7.6687 -5.2547 17.9193 C.2 1 BUYT 0.0772 3 C3 -7.2324 -5.7713 16.7094 C.2 1 BUYT -0.3016 4 N4 -7.5427 -4.7974 15.8239 N.3 1 BUYT 0.4632 5 N5 -7.3935 -4.5656 14.4704 N.3 1 BUYT -0.6291 6 C6 -7.9332 -3.2758 14.3325 C.2 1 BUYT -0.0500 7 C7 -8.3281 -2.7464 15.5140 C.2 1 BUYT 0.1100 8 C8 -8.0879 -3.7363 16.4955 C.2 1 BUYT 0.1415 9 C9 -8.9138 -1.4778 15.7008 C.1 1 BUYT 0.4921 10 N9 -9.3982 -0.4294 15.8197 N.1 1 BUYT -0.5571 11 C1_ -7.6603 -5.6813 13.5734 C.3 1 BUYT 0.6491 12 C2_ -9.1228 -6.1739 13.5879 C.3 1 BUYT 0.2800 13 O2_ -9.2051 -7.6086 13.4386 O.3 1 BUYT -0.6800 14 C3_ -9.7015 -5.5339 12.3391 C.3 1 BUYT 0.2800 15 O3_ -10.7950 -6.2848 11.8181 O.3 1 BUYT -0.6800 16 C4_ -8.5016 -5.5257 11.4015 C.3 1 BUYT 0.2800 17 C5_ -8.5892 -4.4580 10.3103 C.3 1 BUYT 0.2800 18 O5_ -8.7853 -3.1596 10.8723 O.3 1 BUYT -0.6800 19 O1_ -7.3378 -5.3061 12.2229 O.3 1 BUYT -0.5600 20 H2 -7.6109 -5.7217 18.8954 H 1 BUYT 0.1500 21 H3 -6.7422 -6.6948 16.4430 H 1 BUYT 0.1500 22 H6 -8.0045 -2.8374 13.3437 H 1 BUYT 0.1500 23 H1_ -6.9842 -6.5067 13.8270 H 1 BUYT 0.0000 24 H2_ -9.6915 -5.9161 14.4862 H 1 BUYT 0.0000 25 H21 -8.9537 -8.0042 14.2935 H 1 BUYT 0.4000 26 H3_ -10.0473 -4.5203 12.5658 H 1 BUYT 0.0000 27 H31 -10.6173 -7.2152 12.0703 H 1 BUYT 0.4000 28 H4_ -8.3812 -6.5031 10.9173 H 1 BUYT 0.0000 29 H51_ -9.4231 -4.6671 9.6331 H 1 BUYT 0.0000 30 H52_ -7.6567 -4.4300 9.7373 H 1 BUYT 0.0000 31 H5_ -8.7938 -2.5319 10.1280 H 1 BUYT 0.4000 @BOND 1 1 2 1 2 1 8 2 3 2 3 2 4 2 20 1 5 3 4 1 6 3 21 1 7 4 5 1 8 4 8 am 9 5 6 1 10 5 11 1 11 6 7 2 12 6 22 1 13 7 8 1 14 7 9 1 15 9 10 3 16 11 12 1 17 11 19 1 18 11 23 1 19 12 13 1 20 12 14 1 21 12 24 1 22 13 25 1 23 14 15 1 24 14 16 1 25 14 26 1 26 15 27 1 27 16 17 1 28 16 19 1 29 16 28 1 30 17 18 1 31 17 29 1 32 17 30 1 33 18 31 1 @SUBSTRUCTURE 1 BUYT 1 @COMMENT COMMENT 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE @MOLECULE BUYTOE10 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.5207 -4.0012 13.4853 N.3 1 BUYT -0.5531 2 C2 -10.5818 -4.5487 12.7493 C.2 1 BUYT -0.0500 3 C3 -10.5524 -4.0667 11.4900 C.2 1 BUYT -0.1810 4 N4 -9.4803 -3.1921 11.4233 N.3 1 BUYT 0.6006 5 N5 -8.9102 -2.3851 10.5127 N.2 1 BUYT -0.7068 6 C6 -7.9031 -1.8194 11.2006 C.2 1 BUYT 0.1388 7 C7 -7.8200 -2.2593 12.5453 C.2 1 BUYT 0.0190 8 C8 -8.8517 -3.1451 12.6528 C.2 1 BUYT -0.0676 9 C9 -6.8770 -1.8817 13.5362 C.1 1 BUYT 0.5381 10 N9 -6.0954 -1.5915 14.3440 N.1 1 BUYT -0.5571 11 C1_ -9.2822 -4.0785 14.9174 C.3 1 BUYT 0.6491 12 C2_ -10.0033 -2.9513 15.6782 C.3 1 BUYT 0.2800 13 O2_ -9.2699 -1.7313 15.7649 O.3 1 BUYT -0.6800 14 C3_ -10.1853 -3.5883 17.0428 C.3 1 BUYT 0.2800 15 O3_ -8.9359 -3.4785 17.7462 O.3 1 BUYT -0.6800 16 C4_ -10.4825 -5.0396 16.6857 C.3 1 BUYT 0.2800 17 C5_ -11.9706 -5.3020 16.4440 C.3 1 BUYT 0.2800 18 O5_ -12.1656 -6.6770 16.1189 O.3 1 BUYT -0.6800 19 O1_ -9.7862 -5.3239 15.4471 O.3 1 BUYT -0.5600 20 H2 -11.2720 -5.2467 13.2007 H 1 BUYT 0.1500 21 H3 -11.1916 -4.2528 10.6465 H 1 BUYT 0.1500 22 H6 -7.2655 -1.1075 10.6901 H 1 BUYT 0.1500 23 H1_ -8.2035 -4.0590 15.1158 H 1 BUYT 0.0000 24 H2_ -10.9772 -2.7334 15.2249 H 1 BUYT 0.0000 25 H21 -8.5704 -1.8868 16.4350 H 1 BUYT 0.4000 26 H3_ -10.9514 -3.1005 17.6521 H 1 BUYT 0.0000 27 H31 -9.0420 -3.9100 18.6142 H 1 BUYT 0.4000 28 H4_ -10.0931 -5.7389 17.4336 H 1 BUYT 0.0000 29 H51_ -12.3575 -4.7142 15.6061 H 1 BUYT 0.0000 30 H52_ -12.5614 -5.0763 17.3365 H 1 BUYT 0.0000 31 H5_ -11.4625 -6.9111 15.4812 H 1 BUYT 0.4000 @BOND 1 1 11 1 2 1 8 1 3 1 2 1 4 2 20 1 5 2 3 2 6 3 21 1 7 3 4 1 8 4 8 1 9 4 5 1 10 5 6 2 11 6 22 1 12 6 7 1 13 7 9 1 14 7 8 2 15 9 10 3 16 11 23 1 17 11 19 1 18 11 12 1 19 12 24 1 20 12 14 1 21 12 13 1 22 13 25 1 23 14 26 1 24 14 16 1 25 14 15 1 26 15 27 1 27 16 28 1 28 16 19 1 29 16 17 1 30 17 30 1 31 17 29 1 32 17 18 1 33 18 31 1 @SUBSTRUCTURE 1 BUYT 1 @COMMENT COMMENT 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE @MOLECULE BUYXEY10 38 37 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.6187 -5.3039 18.9959 O.2 1 UNCH -0.5700 2 C1 -8.4428 -5.3599 18.6669 C.2 1 UNCH 0.5700 3 N1 -7.9571 -5.0316 17.4330 N.3 1 UNCH -0.7301 4 C2 -8.8270 -4.6770 16.3191 C.3 1 UNCH 0.3611 5 C3 -8.2388 -5.3352 15.0549 C.2 1 UNCH 0.5690 6 O2 -7.0620 -5.6873 14.9861 O.2 1 UNCH -0.5700 7 C4 -8.9168 -3.1583 16.1151 C.3 1 UNCH 0.0000 8 C5 -9.6496 -2.4597 17.2587 C.3 1 UNCH 0.2300 9 S1 -9.7903 -0.6619 16.9680 S.3 1 UNCH -0.4600 10 C6 -11.1162 -0.6545 15.7360 C.3 1 UNCH 0.2300 11 N2 -9.1260 -5.4672 14.0072 N.3 1 UNCH -0.7301 12 C7 -8.6574 -5.8451 12.6673 C.3 1 UNCH 0.3611 13 C8 -9.7418 -6.6385 11.9084 C.3 1 UNCH 0.0000 14 C9 -10.1365 -7.9066 12.6760 C.3 1 UNCH 0.0000 15 C10 -9.2820 -7.0337 10.5010 C.3 1 UNCH 0.0000 16 C11 -8.3387 -4.5244 11.9606 C.2 1 UNCH 0.6590 17 O3 -7.3034 -4.6077 11.1037 O.3 1 UNCH -0.6500 18 O4 -8.9437 -3.4711 12.1083 O.2 1 UNCH -0.5700 19 H1 -9.4311 -2.9568 15.1685 H 1 UNCH 0.0000 20 H2 -10.6402 -6.0153 11.8048 H 1 UNCH 0.0000 21 H3 -7.6444 -5.6803 19.3566 H 1 UNCH 0.0600 22 H4 -7.1963 -3.6982 10.7542 H 1 UNCH 0.5000 23 H5 -10.8900 -8.4775 12.1226 H 1 UNCH 0.0000 24 H6 -10.5666 -7.6648 13.6532 H 1 UNCH 0.0000 25 H7 -6.9830 -5.2238 17.2136 H 1 UNCH 0.3700 26 H8 -9.8239 -5.1007 16.4914 H 1 UNCH 0.0000 27 H9 -7.7345 -6.4286 12.7628 H 1 UNCH 0.0000 28 H10 -9.9648 -4.8981 14.0340 H 1 UNCH 0.3700 29 H11 -7.9047 -2.7436 16.0134 H 1 UNCH 0.0000 30 H12 -9.0943 -2.5809 18.1936 H 1 UNCH 0.0000 31 H13 -10.7845 -1.1174 14.8039 H 1 UNCH 0.0000 32 H14 -9.1215 -6.1530 9.8718 H 1 UNCH 0.0000 33 H15 -10.6487 -2.8807 17.4104 H 1 UNCH 0.0000 34 H16 -9.2701 -8.5574 12.8367 H 1 UNCH 0.0000 35 H17 -11.3967 0.3805 15.5220 H 1 UNCH 0.0000 36 H18 -11.9965 -1.1783 16.1173 H 1 UNCH 0.0000 37 H19 -10.0387 -7.6499 10.0031 H 1 UNCH 0.0000 38 H20 -8.3490 -7.6065 10.5346 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 2 3 am 3 2 21 1 4 3 4 1 5 3 25 1 6 4 5 1 7 4 7 1 8 4 26 1 9 5 6 2 10 5 11 am 11 7 8 1 12 7 19 1 13 7 29 1 14 8 9 1 15 8 30 1 16 8 33 1 17 9 10 1 18 10 31 1 19 10 35 1 20 10 36 1 21 11 12 1 22 11 28 1 23 12 13 1 24 12 16 1 25 12 27 1 26 13 14 1 27 13 15 1 28 13 20 1 29 14 23 1 30 14 24 1 31 14 34 1 32 15 32 1 33 15 37 1 34 15 38 1 35 16 17 1 36 16 18 2 37 17 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL @MOLECULE BYITOT02 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.7918 -6.4924 15.6850 O.3 1 BUYX -0.2870 2 S2 -11.0024 -4.8493 15.4979 S.3 1 BUYX -0.1340 3 C3 -10.2546 -4.7066 13.8769 C.2 1 BUYX 0.6410 4 N4 -10.5183 -5.7297 12.9609 N.3 1 BUYX -0.7882 5 C5 -10.6687 -7.1263 13.3964 C.3 1 BUYX 0.3691 6 C6 -11.4672 -7.2479 14.6864 C.3 1 BUYX 0.2800 7 N7 -9.5194 -3.6878 13.5346 N.2 1 BUYX -0.6610 8 C8 -9.3306 -2.6693 14.4317 C.2 1 BUYX 0.6948 9 O9 -10.1666 -1.8015 14.6565 O.2 1 BUYX -0.5700 10 C10 -8.0000 -2.6159 15.1126 C.2 1 BUYX 0.0862 11 C11 -7.7798 -1.6487 16.1028 C.2 1 BUYX -0.1500 12 C12 -6.5488 -1.5807 16.7581 C.2 1 BUYX -0.1500 13 C13 -5.5325 -2.4764 16.4274 C.2 1 BUYX -0.1500 14 C14 -5.7431 -3.4404 15.4416 C.2 1 BUYX -0.1500 15 C15 -6.9733 -3.5118 14.7838 C.2 1 BUYX -0.1500 16 C16 -10.0157 -5.5824 11.5961 C.3 1 BUYX 0.3691 17 H51 -9.6660 -7.5457 13.5462 H 1 BUYX 0.0000 18 H52 -11.1658 -7.7146 12.6168 H 1 BUYX 0.0000 19 H61 -11.4907 -8.2928 15.0127 H 1 BUYX 0.0000 20 H62 -12.5061 -6.9148 14.5662 H 1 BUYX 0.0000 21 H11 -8.5681 -0.9465 16.3675 H 1 BUYX 0.1500 22 H12 -6.3846 -0.8288 17.5260 H 1 BUYX 0.1500 23 H13 -4.5743 -2.4220 16.9384 H 1 BUYX 0.1500 24 H14 -4.9483 -4.1360 15.1840 H 1 BUYX 0.1500 25 H15 -7.1189 -4.2653 14.0144 H 1 BUYX 0.1500 26 H161 -8.9284 -5.7102 11.5709 H 1 BUYX 0.0000 27 H162 -10.4654 -6.3262 10.9295 H 1 BUYX 0.0000 28 H163 -10.2688 -4.5976 11.1888 H 1 BUYX 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 7 2 6 4 5 1 7 4 16 1 8 5 6 1 9 5 17 1 10 5 18 1 11 6 19 1 12 6 20 1 13 7 8 am 14 8 9 2 15 8 10 1 16 10 11 2 17 10 15 1 18 11 12 1 19 11 21 1 20 12 13 2 21 12 22 1 22 13 14 1 23 13 23 1 24 14 15 2 25 14 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 BUYX 1 @COMMENT COMMENT 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A @MOLECULE CABWEH10 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.0844 -3.3914 16.7311 S.1 1 CABW 1.0896 2 C10 -9.9453 -3.1879 12.9717 C.2 1 CABW -0.1500 3 O1 -5.8165 -4.0882 16.6163 O.2 1 CABW -0.6500 4 O2 -7.1911 -2.1352 17.4498 O.2 1 CABW -0.6500 5 C1 -7.7753 -3.1792 15.0950 C.3 1 CABW 0.2434 6 C2 -8.9459 -4.1234 15.0696 C.2 1 CABW -0.1666 7 C3 -9.2088 -4.7795 16.2133 C.2 1 CABW -0.2882 8 C4 -8.3038 -4.5264 17.3761 C.3 1 CABW 0.2434 9 C5 -9.7437 -4.2725 13.8381 C.2 1 CABW 0.0284 10 C6 -10.2958 -5.5133 13.4817 C.2 1 CABW -0.1500 11 C7 -11.0358 -5.6617 12.3048 C.2 1 CABW -0.1500 12 C8 -11.2321 -4.5718 11.4623 C.2 1 CABW -0.1500 13 C9 -10.6865 -3.3353 11.7949 C.2 1 CABW -0.1500 14 H11 -7.0137 -3.4457 14.3580 H 1 CABW 0.0000 15 H12 -8.0771 -2.1343 14.9909 H 1 CABW 0.0000 16 H3 -10.0401 -5.4655 16.3330 H 1 CABW 0.1500 17 H41 -7.8042 -5.4398 17.7050 H 1 CABW 0.0000 18 H42 -8.8368 -4.0512 18.2021 H 1 CABW 0.0000 19 H6 -10.1444 -6.3903 14.1067 H 1 CABW 0.1500 20 H7 -11.4536 -6.6312 12.0454 H 1 CABW 0.1500 21 H8 -11.8071 -4.6861 10.5471 H 1 CABW 0.1500 22 H9 -10.8384 -2.4814 11.1392 H 1 CABW 0.1500 23 H10 -9.5465 -2.2029 13.2005 H 1 CABW 0.1500 @BOND 1 1 8 1 2 1 5 1 3 1 4 2 4 1 3 2 5 2 23 1 6 2 13 2 7 2 9 1 8 5 15 1 9 5 14 1 10 5 6 1 11 6 9 1 12 6 7 2 13 7 16 1 14 7 8 1 15 8 18 1 16 8 17 1 17 9 10 2 18 10 19 1 19 10 11 1 20 11 20 1 21 11 12 2 22 12 21 1 23 12 13 1 24 13 22 1 @SUBSTRUCTURE 1 CABW 1 @COMMENT COMMENT 3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C) @MOLECULE CAFORM07 4 3 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -8.7373 -4.0353 14.5626 C.2 1 CAFO 1.0203 2 O3 -7.9790 -4.9254 15.0311 O.2 1 CAFO -0.9000 3 O4 -9.7818 -3.5089 15.0304 O.3 1 CAFO -0.9000 4 H2 -8.4244 -3.6375 13.5384 H 1 CAFO -0.2203 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 @SUBSTRUCTURE 1 CAFO 1 @COMMENT COMMENT CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM) @MOLECULE CAGREH10 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.7453 -6.2525 15.2519 S.1 1 CAFO 1.6674 2 S2 -11.2747 -3.7074 16.0917 S.1 1 CAFO 1.6717 3 O1 -9.3678 -5.4906 14.8964 O.3 1 CAFO -0.3337 4 O2 -11.7976 -5.0837 15.4923 O.3 1 CAFO -0.3674 5 O3 -11.1524 -6.9569 14.0515 O.2 1 CAFO -0.6500 6 O4 -10.5567 -6.9794 16.4885 O.2 1 CAFO -0.6500 7 O5 -12.3679 -2.7619 16.0293 O.2 1 CAFO -0.6500 8 O6 -10.5886 -3.9631 17.3378 O.2 1 CAFO -0.6500 9 N1 -10.1958 -3.3194 14.9648 N.2 1 CAFO -0.6380 10 C1 -9.3428 -4.1953 14.5717 C.2 1 CAFO 0.5138 11 C2 -8.2070 -3.8794 13.6713 C.2 1 CAFO 0.0862 12 C3 -8.0537 -2.5625 13.2144 C.2 1 CAFO -0.1500 13 C4 -6.9974 -2.2297 12.3636 C.2 1 CAFO -0.1500 14 C5 -6.0886 -3.2074 11.9641 C.2 1 CAFO -0.1500 15 C6 -6.2325 -4.5188 12.4138 C.2 1 CAFO -0.1500 16 C7 -7.2875 -4.8573 13.2652 C.2 1 CAFO -0.1500 17 H3 -8.7505 -1.7817 13.5133 H 1 CAFO 0.1500 18 H4 -6.8836 -1.2064 12.0128 H 1 CAFO 0.1500 19 H5 -5.2662 -2.9468 11.3017 H 1 CAFO 0.1500 20 H6 -5.5207 -5.2796 12.1006 H 1 CAFO 0.1500 21 H7 -7.3685 -5.8892 13.5979 H 1 CAFO 0.1500 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 4 1 6 2 7 2 7 2 8 2 8 2 9 1 9 3 10 1 10 9 10 2 11 10 11 1 12 11 12 2 13 11 16 1 14 12 13 1 15 12 17 1 16 13 14 2 17 13 18 1 18 14 15 1 19 14 19 1 20 15 16 2 21 15 20 1 22 16 21 1 @SUBSTRUCTURE 1 CAFO 1 @COMMENT COMMENT 6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE @MOLECULE CALXES20 27 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -11.0292 -5.8950 13.7243 N.3 1 CALX -0.8530 2 C1 -11.3292 -4.4837 14.0370 C.3 1 CALX 0.5640 3 C2 -12.1765 -4.4381 15.2995 C.3 1 CALX 0.0000 4 C3 -10.0616 -3.6026 14.1499 C.2 1 CALX 0.5690 5 O1 -9.7805 -2.7802 13.2798 O.2 1 CALX -0.5700 6 N2 -9.2778 -3.7953 15.2686 N.3 1 CALX -0.7301 7 C4 -7.9950 -3.1042 15.4292 C.3 1 CALX 0.3611 8 C5 -6.8871 -4.1333 15.2090 C.2 1 CALX 0.5690 9 O2 -6.3019 -4.6704 16.1451 O.2 1 CALX -0.5700 10 N3 -6.7401 -4.5149 13.8830 N.3 1 CALX -0.7301 11 C6 -6.7959 -5.9615 13.6204 C.3 1 CALX 0.1941 12 C7 -8.2534 -6.4417 13.6277 C.2 1 CALX 0.9060 13 O3 -8.8542 -6.5721 14.7450 O.2 1 CALX -0.9000 14 O4 -8.8941 -6.4172 12.5299 O.3 1 CALX -0.9000 15 H1 -10.3751 -6.3177 14.4304 H 1 CALX 0.4500 16 H2 -11.8021 -6.5385 13.5767 H 1 CALX 0.4500 17 H3 -10.3856 -5.9826 12.8936 H 1 CALX 0.4500 18 H4 -12.4036 -3.4027 15.5755 H 1 CALX 0.0000 19 H5 -11.6667 -4.9026 16.1508 H 1 CALX 0.0000 20 H6 -13.1263 -4.9634 15.1515 H 1 CALX 0.0000 21 H7 -11.9179 -4.1085 13.1924 H 1 CALX 0.0000 22 H8 -9.2761 -4.7408 15.6626 H 1 CALX 0.3700 23 H9 -7.9384 -2.7332 16.4564 H 1 CALX 0.0000 24 H10 -7.8883 -2.2673 14.7338 H 1 CALX 0.0000 25 H11 -7.2946 -3.9818 13.2199 H 1 CALX 0.3700 26 H12 -6.2185 -6.5053 14.3745 H 1 CALX 0.0000 27 H13 -6.3484 -6.1314 12.6366 H 1 CALX 0.0000 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 21 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 1 14 6 22 1 15 7 8 1 16 7 23 1 17 7 24 1 18 8 9 2 19 8 10 am 20 10 11 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 13 2 26 12 14 1 @SUBSTRUCTURE 1 CALX 1 @COMMENT COMMENT L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY @MOLECULE CAMALD03 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.5941 -3.5863 14.4239 C.2 1 CAMA 0.9060 2 C2 -8.7777 -4.4242 14.8322 C.3 1 CAMA -0.2120 3 C3 -9.9333 -4.1879 13.8950 C.2 1 CAMA 0.9060 4 O1 -7.1751 -2.7696 15.3078 O.2 1 CAMA -0.9000 5 O2 -7.0173 -3.8790 13.3337 O.3 1 CAMA -0.9000 6 O3 -10.3579 -5.2221 13.2837 O.3 1 CAMA -0.9000 7 O4 -10.4881 -3.0484 13.9246 O.2 1 CAMA -0.9000 8 H21 -9.0950 -4.1811 15.8529 H 1 CAMA 0.0000 9 H22 -8.4815 -5.4796 14.8291 H 1 CAMA 0.0000 @BOND 1 1 5 1 2 1 4 2 3 1 2 1 4 2 9 1 5 2 8 1 6 2 3 1 7 3 7 2 8 3 6 1 @SUBSTRUCTURE 1 CAMA 1 @COMMENT COMMENT CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY) @MOLECULE CEFMEN 50 53 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 2.7747 9.1942 7.3740 S.3 1 CEFM -0.4470 2 S2 6.1927 10.3546 14.7781 S.3 1 CEFM -0.0800 3 S3 0.5782 7.0155 3.4380 S.3 1 CEFM -0.2860 4 O1 6.7133 7.4541 6.7534 O.2 1 CEFM -0.5700 5 O2 5.5406 5.6595 4.4165 O.2 1 CEFM -0.5700 6 O3 5.1947 7.6005 3.3570 O.3 1 CEFM -0.6500 7 O4 3.8266 8.7650 10.9777 O.2 1 CEFM -0.5700 8 O5 4.8532 11.6090 8.8862 O.3 1 CEFM -0.2170 9 N1 4.3756 7.1940 6.6501 N.3 1 CEFM -0.3940 10 N2 5.3199 8.9618 9.2418 N.3 1 CEFM -0.6550 11 N3 5.3041 11.8065 10.1972 N.2 1 CEFM -0.5130 12 N4 6.1694 12.0295 12.8402 N.2 1 CEFM -0.5653 13 N5 7.0125 12.8983 14.8303 N.3 1 CEFM -0.8840 14 N6 -0.0297 4.3569 3.5876 N.3 1 CEFM 0.3140 15 N7 0.5450 3.1655 3.8278 N.2 1 CEFM -0.4180 16 N8 1.8268 3.4357 4.0395 N.2 1 CEFM 0.0000 17 N9 2.0706 4.7854 3.9404 N.2 1 CEFM -0.3381 18 C1 1.8644 8.4667 5.9823 C.3 1 CEFM 0.3682 19 C2 2.7695 7.7631 4.9893 C.2 1 CEFM -0.2764 20 C3 3.9762 7.2552 5.3443 C.2 1 CEFM 0.1234 21 C4 3.5910 7.6255 7.7915 C.3 1 CEFM 0.4420 22 C5 4.9334 7.6886 8.5857 C.3 1 CEFM 0.2780 23 C6 5.5941 7.4036 7.2070 C.2 1 CEFM 0.5770 24 C7 4.9518 6.7228 4.3491 C.2 1 CEFM 0.7056 25 C8 4.6914 9.3985 10.3886 C.2 1 CEFM 0.6300 26 C9 5.2008 10.7357 10.9366 C.2 1 CEFM 0.5360 27 C10 4.8585 12.8649 8.2157 C.3 1 CEFM 0.2800 28 C11 5.6331 10.8410 12.3346 C.2 1 CEFM 0.1412 29 C12 5.5795 9.8209 13.2695 C.2 1 CEFM -0.1100 30 C13 6.4809 11.9023 14.1035 C.2 1 CEFM 0.4621 31 C14 2.2439 7.7461 3.5651 C.3 1 CEFM 0.3682 32 C15 0.9140 5.3389 3.6638 C.2 1 CEFM 0.2425 33 C16 -1.4348 4.4495 3.3089 C.3 1 CEFM 0.2556 34 H11 1.3448 9.2991 5.4960 H 1 CEFM 0.0000 35 H12 1.1081 7.7749 6.3679 H 1 CEFM 0.0000 36 H31 5.9150 7.1599 2.8575 H 1 CEFM 0.5000 37 H41 2.9100 6.8480 8.1562 H 1 CEFM 0.0000 38 H51 5.0727 6.8461 9.2763 H 1 CEFM 0.0000 39 H21 5.8776 9.6556 8.7465 H 1 CEFM 0.3700 40 H103 5.8734 13.2729 8.1843 H 1 CEFM 0.0000 41 H121 5.2140 8.8098 13.1571 H 1 CEFM 0.1500 42 H510 7.4023 13.6586 14.2837 H 1 CEFM 0.4000 43 H520 7.5756 12.6401 15.6309 H 1 CEFM 0.4000 44 H141 2.8820 7.2060 2.8626 H 1 CEFM 0.0000 45 H142 2.1812 8.7782 3.2022 H 1 CEFM 0.0000 46 H1 4.5082 12.7106 7.1919 H 1 CEFM 0.0000 47 H2 4.1842 13.5650 8.7183 H 1 CEFM 0.0000 48 H4 -1.9061 5.0611 4.0821 H 1 CEFM 0.0000 49 H5 -1.5685 4.9021 2.3233 H 1 CEFM 0.0000 50 H6 -1.8768 3.4495 3.3140 H 1 CEFM 0.0000 @BOND 1 1 18 1 2 1 21 1 3 2 29 1 4 2 30 1 5 3 31 1 6 3 32 1 7 4 23 2 8 5 24 2 9 6 24 1 10 6 36 1 11 7 25 2 12 8 11 1 13 8 27 1 14 9 20 1 15 9 21 1 16 9 23 am 17 10 22 1 18 10 25 am 19 10 39 1 20 11 26 2 21 12 28 1 22 12 30 2 23 13 30 am 24 13 42 1 25 13 43 1 26 14 15 1 27 14 32 am 28 14 33 1 29 15 16 2 30 16 17 1 31 17 32 2 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 2 36 19 31 1 37 20 24 1 38 21 22 1 39 21 37 1 40 22 23 1 41 22 38 1 42 25 26 1 43 26 28 1 44 27 40 1 45 27 46 1 46 27 47 1 47 28 29 2 48 29 41 1 49 31 44 1 50 31 45 1 51 33 48 1 52 33 49 1 53 33 50 1 @SUBSTRUCTURE 1 CEFM 1 @COMMENT COMMENT 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) @MOLECULE CETROI01 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.1245 -2.8069 15.6056 S.3 1 UNCH -0.4600 2 C1 -8.7529 -1.5871 15.4788 C.3 1 UNCH 0.4300 3 C2 -7.3994 -2.3087 15.6646 C.3 1 UNCH 0.2800 4 O1 -7.1412 -3.2893 14.6431 O.3 1 UNCH -0.5600 5 C3 -8.0594 -4.3980 14.6933 C.3 1 UNCH 0.2800 6 C4 -7.5921 -5.4254 13.6549 C.3 1 UNCH 0.2800 7 C5 -8.5592 -6.6104 13.5784 C.3 1 UNCH 0.2800 8 C6 -9.9863 -6.1015 13.3479 C.3 1 UNCH 0.2800 9 O2 -10.3550 -5.1530 14.3696 O.3 1 UNCH -0.5600 10 C7 -9.5107 -4.0007 14.3666 C.3 1 UNCH 0.5100 11 C8 -8.8142 -0.8361 14.2101 C.1 1 UNCH 0.3571 12 N1 -8.8581 -0.2519 13.2077 N.1 1 UNCH -0.5571 13 C9 -6.2172 -1.3396 15.6642 C.3 1 UNCH 0.0000 14 O3 -6.2859 -5.9191 13.9956 O.3 1 UNCH -0.6800 15 O4 -8.1463 -7.4838 12.5275 O.3 1 UNCH -0.6800 16 C10 -11.0040 -7.2457 13.3940 C.3 1 UNCH 0.2800 17 O5 -12.3211 -6.7211 13.2100 O.3 1 UNCH -0.6800 18 H1 -8.8928 -0.8817 16.3060 H 1 UNCH 0.0000 19 H2 -7.3883 -2.8189 16.6380 H 1 UNCH 0.0000 20 H3 -7.9863 -4.8651 15.6857 H 1 UNCH 0.0000 21 H4 -7.4837 -4.9571 12.6683 H 1 UNCH 0.0000 22 H5 -8.5045 -7.1802 14.5147 H 1 UNCH 0.0000 23 H6 -10.0760 -5.6074 12.3712 H 1 UNCH 0.0000 24 H7 -9.5773 -3.5104 13.3882 H 1 UNCH 0.0000 25 H8 -6.3466 -0.5523 16.4128 H 1 UNCH 0.0000 26 H9 -6.0725 -0.8782 14.6816 H 1 UNCH 0.0000 27 H10 -5.2902 -1.8797 15.8873 H 1 UNCH 0.0000 28 H11 -10.8181 -7.9851 12.6099 H 1 UNCH 0.0000 29 H12 -10.9890 -7.7484 14.3667 H 1 UNCH 0.0000 30 H13 -5.7293 -5.1248 14.1218 H 1 UNCH 0.4000 31 H14 -7.1878 -7.6263 12.6675 H 1 UNCH 0.4000 32 H15 -12.3944 -5.9707 13.8311 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 11 1 5 2 18 1 6 3 4 1 7 3 13 1 8 3 19 1 9 4 5 1 10 5 6 1 11 5 10 1 12 5 20 1 13 6 7 1 14 6 14 1 15 6 21 1 16 7 8 1 17 7 15 1 18 7 22 1 19 8 9 1 20 8 16 1 21 8 23 1 22 9 10 1 23 10 24 1 24 11 12 3 25 13 25 1 26 13 26 1 27 13 27 1 28 14 30 1 29 15 31 1 30 16 17 1 31 16 28 1 32 16 29 1 33 17 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA @MOLECULE CEWCUC10 35 37 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -8.3178 -2.6921 13.5710 P 1 UNCH 1.1170 2 O1 -7.2438 -1.7268 13.0951 O.2 1 UNCH -0.7000 3 C1 -9.7762 -2.6024 12.5128 C.2 1 UNCH -0.1390 4 C2 -10.1555 -1.3540 11.9941 C.2 1 UNCH -0.1500 5 C3 -11.2840 -1.2316 11.1834 C.2 1 UNCH -0.1500 6 C4 -12.0470 -2.3565 10.8794 C.2 1 UNCH -0.1500 7 C5 -11.6809 -3.6031 11.3834 C.2 1 UNCH -0.1500 8 C6 -10.5516 -3.7271 12.1954 C.2 1 UNCH -0.1500 9 C7 -7.7113 -4.3910 13.5447 C.2 1 UNCH -0.1390 10 C8 -6.8470 -4.7810 12.5093 C.2 1 UNCH -0.1500 11 C9 -6.3635 -6.0876 12.4379 C.2 1 UNCH -0.1500 12 C10 -6.7371 -7.0207 13.4022 C.2 1 UNCH -0.1500 13 C11 -7.5911 -6.6475 14.4383 C.2 1 UNCH -0.1500 14 C12 -8.0760 -5.3401 14.5108 C.2 1 UNCH -0.1500 15 C13 -8.8264 -2.3058 15.2582 C.2 1 UNCH -0.1390 16 C14 -7.8557 -1.8556 16.1673 C.2 1 UNCH -0.1500 17 C15 -8.1974 -1.5585 17.4867 C.2 1 UNCH -0.1500 18 C16 -9.5150 -1.7062 17.9136 C.2 1 UNCH -0.1500 19 C17 -10.4905 -2.1481 17.0219 C.2 1 UNCH -0.1500 20 C18 -10.1498 -2.4462 15.7010 C.2 1 UNCH -0.1500 21 H10 -9.5582 -0.4721 12.2224 H 1 UNCH 0.1500 22 H11 -11.5638 -0.2591 10.7861 H 1 UNCH 0.1500 23 H12 -12.9244 -2.2624 10.2448 H 1 UNCH 0.1500 24 H13 -12.2739 -4.4814 11.1400 H 1 UNCH 0.1500 25 H14 -10.2859 -4.7112 12.5730 H 1 UNCH 0.1500 26 H15 -6.5456 -4.0534 11.7567 H 1 UNCH 0.1500 27 H16 -5.6923 -6.3745 11.6324 H 1 UNCH 0.1500 28 H17 -6.3578 -8.0380 13.3491 H 1 UNCH 0.1500 29 H18 -7.8766 -7.3755 15.1938 H 1 UNCH 0.1500 30 H19 -8.7381 -5.0738 15.3308 H 1 UNCH 0.1500 31 H20 -6.8252 -1.7312 15.8368 H 1 UNCH 0.1500 32 H21 -7.4359 -1.2078 18.1786 H 1 UNCH 0.1500 33 H22 -9.7826 -1.4714 18.9406 H 1 UNCH 0.1500 34 H23 -11.5198 -2.2567 17.3551 H 1 UNCH 0.1500 35 H24 -10.9301 -2.7860 15.0248 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 3 1 3 1 9 1 4 1 15 1 5 3 4 2 6 3 8 1 7 4 5 1 8 4 21 1 9 5 6 2 10 5 22 1 11 6 7 1 12 6 23 1 13 7 8 2 14 7 24 1 15 8 25 1 16 9 10 2 17 9 14 1 18 10 11 1 19 10 26 1 20 11 12 2 21 11 27 1 22 12 13 1 23 12 28 1 24 13 14 2 25 13 29 1 26 14 30 1 27 15 16 2 28 15 20 1 29 16 17 1 30 16 31 1 31 17 18 2 32 17 32 1 33 18 19 1 34 18 33 1 35 19 20 2 36 19 34 1 37 20 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI @MOLECULE CEWVIJ10 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.1068 -2.8222 15.4864 O.2 1 UNCH -0.5700 2 O2 -6.9403 -2.0574 12.1918 O.2 1 UNCH -0.5700 3 N1 -8.5421 -2.4095 13.8467 N.3 1 UNCH -0.4201 4 N2 -9.4581 -4.6030 14.1781 N.3 1 UNCH -0.4231 5 N3 -7.1893 -4.9348 11.5521 N.3 1 UNCH 0.0332 6 N4 -8.5669 -6.2956 12.6507 N.2 1 UNCH -0.5653 7 C1 -9.4153 -3.2581 14.5608 C.2 1 UNCH 0.6900 8 C2 -8.6540 -5.0302 13.1477 C.2 1 UNCH 0.2902 9 C3 -7.8224 -4.1777 12.4933 C.2 1 UNCH -0.2366 10 C4 -7.7049 -2.7995 12.7993 C.2 1 UNCH 0.7150 11 C5 -7.6728 -6.2106 11.6856 C.2 1 UNCH 0.0365 12 C6 -8.5148 -1.0209 14.2617 C.3 1 UNCH 0.3001 13 C7 -10.3321 -5.5408 14.8795 C.3 1 UNCH 0.3001 14 C8 -9.5898 -6.4164 15.9080 C.3 1 UNCH 0.0000 15 C9 -10.5352 -7.4884 16.4536 C.3 1 UNCH 0.0000 16 C10 -9.0187 -5.5917 17.0627 C.3 1 UNCH 0.0000 17 H1 -6.4979 -4.6105 10.8878 H 1 UNCH 0.2700 18 H2 -7.3382 -7.0258 11.0569 H 1 UNCH 0.1500 19 H3 -8.1906 -0.9700 15.3063 H 1 UNCH 0.0000 20 H4 -9.5263 -0.6073 14.1932 H 1 UNCH 0.0000 21 H5 -7.8418 -0.4139 13.6511 H 1 UNCH 0.0000 22 H6 -11.1391 -4.9889 15.3765 H 1 UNCH 0.0000 23 H7 -10.8159 -6.1732 14.1238 H 1 UNCH 0.0000 24 H8 -8.7542 -6.9269 15.4134 H 1 UNCH 0.0000 25 H9 -10.9192 -8.1172 15.6433 H 1 UNCH 0.0000 26 H10 -11.3907 -7.0391 16.9695 H 1 UNCH 0.0000 27 H11 -10.0159 -8.1410 17.1635 H 1 UNCH 0.0000 28 H12 -8.2629 -4.8840 16.7083 H 1 UNCH 0.0000 29 H13 -8.5357 -6.2410 17.8009 H 1 UNCH 0.0000 30 H14 -9.8045 -5.0260 17.5744 H 1 UNCH 0.0000 @BOND 1 1 7 2 2 2 10 2 3 3 7 am 4 3 10 am 5 3 12 1 6 4 7 am 7 4 8 1 8 4 13 1 9 5 9 1 10 5 11 am 11 5 17 1 12 6 8 1 13 6 11 2 14 8 9 2 15 9 10 1 16 11 18 1 17 12 19 1 18 12 20 1 19 12 21 1 20 13 14 1 21 13 22 1 22 13 23 1 23 14 15 1 24 14 16 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ISOBUTYL-1-METHYLXANTHINE @MOLECULE CEWYIM30 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.5087 -7.0390 14.0442 O.3 1 CEWY -0.5325 2 O2 -7.6929 -5.1149 17.2584 O.3 1 CEWY -0.5325 3 C1 -8.5935 -4.9085 14.0806 C.2 1 CEWY 0.0000 4 C2 -8.1176 -6.0006 13.4243 C.2 1 CEWY 0.0825 5 C3 -8.3126 -6.0282 12.0434 C.2 1 CEWY -0.1500 6 C4 -9.0075 -4.9788 11.3837 C.2 1 CEWY -0.1500 7 C5 -9.5211 -3.8832 12.0924 C.2 1 CEWY -0.1500 8 C6 -9.2879 -3.8953 13.4359 C.2 1 CEWY 0.0000 9 C7 -8.7401 -4.2346 15.2974 C.2 1 CEWY 0.0000 10 C8 -8.4675 -4.1996 16.6295 C.2 1 CEWY 0.0825 11 C9 -9.0090 -3.1321 17.3456 C.2 1 CEWY -0.1500 12 C10 -9.7697 -2.1258 16.6913 C.2 1 CEWY -0.1500 13 C11 -10.0021 -2.1677 15.3091 C.2 1 CEWY -0.1500 14 C12 -9.4671 -3.2404 14.6590 C.2 1 CEWY 0.0000 15 H1 -7.8458 -7.0670 14.9565 H 1 CEWY 0.4500 16 H2 -7.0797 -5.4770 16.5954 H 1 CEWY 0.4500 17 H3 -7.9437 -6.8719 11.4649 H 1 CEWY 0.1500 18 H4 -9.1501 -5.0359 10.3062 H 1 CEWY 0.1500 19 H5 -10.0616 -3.0843 11.6020 H 1 CEWY 0.1500 20 H6 -8.8327 -3.0581 18.4162 H 1 CEWY 0.1500 21 H7 -10.1702 -1.3015 17.2784 H 1 CEWY 0.1500 22 H8 -10.5702 -1.4010 14.7987 H 1 CEWY 0.1500 @BOND 1 1 15 1 2 1 4 1 3 2 16 1 4 2 10 1 5 3 9 1 6 3 8 1 7 3 4 2 8 4 5 1 9 5 17 1 10 5 6 2 11 6 18 1 12 6 7 1 13 7 19 1 14 7 8 2 15 8 14 1 16 9 14 1 17 9 10 2 18 10 11 1 19 11 20 1 20 11 12 2 21 12 21 1 22 12 13 1 23 13 22 1 24 13 14 2 @SUBSTRUCTURE 1 CEWY 1 @COMMENT COMMENT 1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A @MOLECULE CIHWUL10 17 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.9153 -6.3245 16.0386 O.3 1 UNCH -0.2960 2 O2 -7.1386 -4.2024 14.6412 O.3 1 UNCH -0.2960 3 O3 -9.7006 -2.1219 12.8319 O.3 1 UNCH -0.2960 4 C1 -9.8302 -5.1785 16.8884 C.3 1 UNCH -0.0520 5 C2 -8.6761 -5.5926 16.0086 C.3 1 UNCH 0.0480 6 C3 -8.3572 -4.9601 14.6704 C.3 1 UNCH 0.0480 7 C4 -8.3499 -3.4636 14.4246 C.3 1 UNCH 0.0480 8 C5 -8.4695 -2.8345 13.0525 C.3 1 UNCH 0.0480 9 C6 -9.4685 -3.2654 12.0066 C.3 1 UNCH -0.0520 10 H1 -10.4119 -4.3077 16.6144 H 1 UNCH 0.1000 11 H2 -9.7474 -5.3494 17.9544 H 1 UNCH 0.1000 12 H3 -7.8339 -6.0659 16.5064 H 1 UNCH 0.1000 13 H4 -8.5399 -5.5980 13.8102 H 1 UNCH 0.1000 14 H5 -8.6723 -2.8296 15.2458 H 1 UNCH 0.1000 15 H6 -7.5683 -2.3476 12.6893 H 1 UNCH 0.1000 16 H7 -10.0717 -4.1454 12.1891 H 1 UNCH 0.1000 17 H8 -9.2258 -3.0920 10.9657 H 1 UNCH 0.1000 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 2 7 1 5 3 8 1 6 3 9 1 7 4 5 1 8 4 10 1 9 4 11 1 10 5 6 1 11 5 12 1 12 6 7 1 13 6 13 1 14 7 8 1 15 7 14 1 16 8 9 1 17 8 15 1 18 9 16 1 19 9 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2.3,4.5,6-TRIANHYDRO-D-IDITOL @MOLECULE CIJXOI10 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 C7 -9.8417 -5.6394 14.0667 C.3 1 CIJX 0.3461 2 C8 -10.4457 -5.1425 15.3990 C.3 1 CIJX 0.0000 3 C9 -10.0295 -3.6623 15.6502 C.3 1 CIJX 0.0000 4 C10 -9.1658 -3.1809 14.4575 C.3 1 CIJX 0.1220 5 C11 -8.0053 -4.1447 14.3571 C.2 1 CIJX 0.2780 6 C12 -9.9968 -3.3525 13.1892 C.2 1 CIJX 0.4480 7 C13 -10.3872 -4.7948 12.9021 C.3 1 CIJX 0.0610 8 C14 -11.2377 -2.7649 15.9061 C.3 1 CIJX 0.0000 9 C15 -6.5745 -3.7715 14.4691 C.3 1 CIJX 0.0610 10 N7 -8.3665 -5.3636 14.1551 N.2 1 CIJX -0.1461 11 O12 -10.2877 -2.4229 12.4513 O.2 1 CIJX -0.5700 12 H1 -7.6745 -6.1156 14.0694 H 1 CIJX 0.4000 13 H7 -9.9841 -6.7125 13.9138 H 1 CIJX 0.0000 14 H81 -10.0799 -5.7604 16.2295 H 1 CIJX 0.0000 15 H82 -11.5364 -5.2542 15.3804 H 1 CIJX 0.0000 16 H9 -9.4089 -3.6388 16.5572 H 1 CIJX 0.0000 17 H10 -8.8197 -2.1504 14.5685 H 1 CIJX 0.0000 18 H131 -11.4768 -4.8688 12.8383 H 1 CIJX 0.0000 19 H132 -9.9358 -5.0953 11.9506 H 1 CIJX 0.0000 20 H141 -11.7795 -3.0981 16.7976 H 1 CIJX 0.0000 21 H142 -10.9216 -1.7299 16.0723 H 1 CIJX 0.0000 22 H143 -11.9399 -2.7752 15.0663 H 1 CIJX 0.0000 23 H151 -6.3291 -3.0539 13.6810 H 1 CIJX 0.0000 24 H152 -5.9147 -4.6389 14.3772 H 1 CIJX 0.0000 25 H153 -6.4035 -3.2972 15.4397 H 1 CIJX 0.0000 @BOND 1 1 13 1 2 1 10 1 3 1 7 1 4 1 2 1 5 2 15 1 6 2 14 1 7 2 3 1 8 3 16 1 9 3 8 1 10 3 4 1 11 4 17 1 12 4 6 1 13 4 5 1 14 5 10 2 15 5 9 1 16 6 11 2 17 6 7 1 18 7 19 1 19 7 18 1 20 8 22 1 21 8 21 1 22 8 20 1 23 9 25 1 24 9 24 1 25 9 23 1 26 10 12 1 @SUBSTRUCTURE 1 CIJX 1 @COMMENT COMMENT 3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE ( @MOLECULE CIKSEU10 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.3291 -5.7922 12.9144 N.2 1 CIKS -0.6210 2 C2 -7.9271 -6.6596 13.6745 C.2 1 CIKS 0.6010 3 N3 -8.9013 -6.3929 14.6104 N.2 1 CIKS -0.6610 4 C3 -9.2559 -5.1450 14.7439 C.2 1 CIKS 0.4856 5 C4 -10.3031 -4.7560 15.7315 C.2 1 CIKS 0.0794 6 C5 -10.5851 -3.4403 15.7795 C.2 1 CIKS 0.0210 7 N6 -10.0125 -2.4344 15.0202 N.2 1 CIKS -0.6210 8 C6 -9.0944 -2.8010 14.1590 C.2 1 CIKS 0.4856 9 C7 -8.4579 -1.7386 13.3249 C.2 1 CIKS -0.1356 10 C8 -7.5213 -2.1394 12.4512 C.2 1 CIKS -0.1500 11 C9 -7.1443 -3.5355 12.3216 C.2 1 CIKS -0.1500 12 C91 -7.7257 -4.4887 13.0803 C.2 1 CIKS 0.2710 13 N9 -8.7015 -4.1251 14.0005 N.3 1 CIKS -0.2000 14 C10 -10.9491 -5.7087 16.5554 C.1 1 CIKS 0.4921 15 N11 -11.5039 -6.4552 17.2501 N.1 1 CIKS -0.5571 16 H8 -11.3411 -3.0834 16.4789 H 1 CIKS 0.1500 17 H6 -8.7699 -0.7116 13.4552 H 1 CIKS 0.1500 18 H5 -7.0169 -1.4205 11.8123 H 1 CIKS 0.1500 19 H4 -6.3796 -3.7957 11.5961 H 1 CIKS 0.1500 20 H2 -7.6374 -7.7196 13.5726 H 1 CIKS 0.0600 @BOND 1 1 12 1 2 1 2 2 3 2 20 1 4 2 3 am 5 3 4 2 6 4 13 am 7 4 5 1 8 5 14 1 9 5 6 2 10 6 16 1 11 6 7 1 12 7 8 2 13 8 13 am 14 8 9 1 15 9 17 1 16 9 10 2 17 10 18 1 18 10 11 1 19 11 19 1 20 11 12 2 21 12 13 1 22 14 15 3 @SUBSTRUCTURE 1 CIKS 1 @COMMENT COMMENT 4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE @MOLECULE CILBII 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.4876 -4.9553 13.7777 C.3 1 CIKS 0.5600 2 C2 -9.7332 -5.3252 12.4876 C.3 1 CIKS 0.2800 3 C3 -8.2770 -5.6806 12.8355 C.3 1 CIKS 0.2800 4 C4 -7.6152 -4.5580 13.6674 C.3 1 CIKS 0.2800 5 C5 -8.4952 -4.2561 14.8912 C.3 1 CIKS 0.2800 6 C6 -7.9630 -3.0910 15.7408 C.3 1 CIKS 0.2800 7 C7 -12.6317 -4.3040 14.5452 C.3 1 CIKS 0.2800 8 O1 -11.8005 -4.5383 13.4154 O.3 1 CIKS -0.5600 9 O2 -10.3515 -6.4809 11.9127 O.3 1 CIKS -0.2710 10 O21 -12.0020 -7.1689 10.6290 O.3 1 CIKS -0.5200 11 O22 -11.3060 -5.0614 10.4295 O.2 1 CIKS -0.5200 12 O3 -7.5141 -5.7877 11.6210 O.3 1 CIKS -0.2710 13 O31 -7.8483 -8.0176 11.7985 O.3 1 CIKS -0.5200 14 O32 -6.6571 -7.1558 10.1236 O.2 1 CIKS -0.5200 15 O4 -6.3422 -5.0629 14.0860 O.3 1 CIKS -0.2710 16 O41 -5.5424 -3.0078 13.6021 O.3 1 CIKS -0.5200 17 O42 -4.1740 -4.6859 14.1340 O.2 1 CIKS -0.5200 18 O5 -9.8110 -3.8984 14.4518 O.3 1 CIKS -0.5600 19 O6 -8.7889 -2.9933 16.9044 O.3 1 CIKS -0.2710 20 O61 -9.1575 -1.8023 18.7208 O.3 1 CIKS -0.5200 21 O62 -7.4575 -1.2344 17.3923 O.2 1 CIKS -0.5200 22 N2 -11.3161 -6.1909 10.9154 N.2 1 CIKS 1.0310 23 N3 -7.3302 -7.1118 11.1485 N.2 1 CIKS 1.0310 24 N4 -5.2606 -4.1651 13.9050 N.2 1 CIKS 1.0310 25 N6 -8.4307 -1.9059 17.7355 N.2 1 CIKS 1.0310 26 H1 -10.5706 -5.8324 14.4339 H 1 CIKS 0.0000 27 H2 -9.7010 -4.4683 11.8032 H 1 CIKS 0.0000 28 H3 -8.2339 -6.6011 13.4321 H 1 CIKS 0.0000 29 H4 -7.5533 -3.6785 13.0133 H 1 CIKS 0.0000 30 H5 -8.5715 -5.1389 15.5408 H 1 CIKS 0.0000 31 H61 -6.9315 -3.2904 16.0498 H 1 CIKS 0.0000 32 H62 -8.0244 -2.1606 15.1628 H 1 CIKS 0.0000 33 H71 -13.6269 -4.0286 14.1857 H 1 CIKS 0.0000 34 H72 -12.7199 -5.2101 15.1523 H 1 CIKS 0.0000 35 H73 -12.2430 -3.4799 15.1504 H 1 CIKS 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 18 1 4 1 26 1 5 2 3 1 6 2 9 1 7 2 27 1 8 3 4 1 9 3 12 1 10 3 28 1 11 4 5 1 12 4 15 1 13 4 29 1 14 5 6 1 15 5 18 1 16 5 30 1 17 6 19 1 18 6 31 1 19 6 32 1 20 7 8 1 21 7 33 1 22 7 34 1 23 7 35 1 24 9 22 1 25 10 22 1 26 11 22 2 27 12 23 1 28 13 23 1 29 14 23 2 30 15 24 1 31 16 24 1 32 17 24 2 33 19 25 1 34 20 25 1 35 21 25 2 @SUBSTRUCTURE 1 CIKS 1 @COMMENT COMMENT METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE @MOLECULE CILDOQ 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -2.2277 7.2179 5.4061 S.2 1 UNCH -0.3800 2 O1 2.3361 2.7688 4.7940 O.3 1 UNCH -0.6500 3 O2 3.4683 3.3341 2.8975 O.2 1 UNCH -0.5700 4 O3 1.3581 6.7076 -0.7034 O.3 1 UNCH -0.6500 5 O4 2.3330 7.9619 0.8655 O.2 1 UNCH -0.5700 6 N1 -0.1199 5.8619 4.5531 N.3 1 UNCH -0.3680 7 N2 0.7003 4.7711 4.5146 N.2 1 UNCH -0.5120 8 N3 -1.5451 4.7389 5.9841 N.3 1 UNCH -0.8000 9 C1 -1.2583 5.8768 5.3095 C.2 1 UNCH 0.5000 10 C2 1.7466 4.8083 3.7349 C.2 1 UNCH 0.3890 11 C3 2.6269 3.5548 3.7437 C.2 1 UNCH 0.7200 12 C4 2.1707 5.9164 2.8056 C.3 1 UNCH 0.0610 13 C5 1.4861 5.7544 1.4544 C.3 1 UNCH 0.0610 14 C6 1.7897 6.9168 0.5535 C.2 1 UNCH 0.6590 15 H1 0.1028 6.7195 4.0564 H 1 UNCH 0.3700 16 H2 -1.0858 3.8936 5.6759 H 1 UNCH 0.3700 17 H3 -2.4423 4.6590 6.4446 H 1 UNCH 0.3700 18 H4 1.5944 3.1723 5.3005 H 1 UNCH 0.5000 19 H5 1.9469 6.8885 3.2561 H 1 UNCH 0.0000 20 H6 3.2601 5.8935 2.6840 H 1 UNCH 0.0000 21 H7 0.3991 5.6930 1.5773 H 1 UNCH 0.0000 22 H8 1.8325 4.8341 0.9708 H 1 UNCH 0.0000 23 H9 1.6060 7.5221 -1.1903 H 1 UNCH 0.5000 @BOND 1 1 9 2 2 2 11 1 3 2 18 1 4 3 11 2 5 4 14 1 6 4 23 1 7 5 14 2 8 6 7 1 9 6 9 1 10 6 15 1 11 7 10 2 12 8 9 1 13 8 16 1 14 8 17 1 15 10 11 1 16 10 12 1 17 12 13 1 18 12 19 1 19 12 20 1 20 13 14 1 21 13 21 1 22 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE @MOLECULE CILWUP11 9 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.7203 -4.0667 12.6176 N.2 1 CILW -0.3100 2 N2 -7.5674 -4.6271 12.8888 N.2 1 CILW 0.0000 3 N3 -7.2435 -4.9957 14.1037 N.2 1 CILW -0.3100 4 C2 -9.3439 -4.2161 14.9111 C.2 1 CILW -0.1500 5 C3 -9.5981 -3.8637 13.6173 C.2 1 CILW 0.1600 6 C1 -8.1218 -4.7925 15.1030 C.2 1 CILW 0.1600 7 H1 -7.7901 -5.1207 16.0815 H 1 CILW 0.1500 8 H2 -10.0479 -4.0532 15.7125 H 1 CILW 0.1500 9 H3 -10.5310 -3.3963 13.3232 H 1 CILW 0.1500 @BOND 1 1 5 1 2 1 2 2 3 2 3 1 4 3 6 2 5 4 8 1 6 4 6 1 7 4 5 2 8 5 9 1 9 6 7 1 @SUBSTRUCTURE 1 CILW 1 @COMMENT COMMENT 1,2,3-TRIAZINE (AT 100 DEG.K) @MOLECULE CIMRUL10 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -13.4439 -3.2781 15.6139 CL 1 UNCH -0.2273 2 O1 -9.7454 -6.1653 12.5666 O.2 1 UNCH -0.5700 3 O2 -11.7442 -2.8873 12.5236 O.2 1 UNCH -0.5700 4 O3 -10.1649 -2.3545 14.1148 O.3 1 UNCH -0.4300 5 N1 -9.9574 -5.1189 14.6022 N.3 1 UNCH -0.5790 6 C1 -11.2228 -4.4674 14.2672 C.3 1 UNCH 0.1490 7 C2 -12.3496 -4.5923 15.2819 C.3 1 UNCH 0.1273 8 C3 -12.4479 -5.3313 13.9913 C.3 1 UNCH -0.2000 9 C4 -9.2784 -5.8678 13.6594 C.2 1 UNCH 0.5438 10 C5 -7.8943 -6.2799 14.0221 C.2 1 UNCH 0.0862 11 C6 -6.9765 -6.5066 12.9887 C.2 1 UNCH -0.1500 12 C7 -5.6676 -6.8909 13.2841 C.2 1 UNCH -0.1500 13 C8 -5.2735 -7.0590 14.6109 C.2 1 UNCH -0.1500 14 C9 -6.1875 -6.8513 15.6441 C.2 1 UNCH -0.1500 15 C10 -7.4985 -6.4657 15.3536 C.2 1 UNCH -0.1500 16 C11 -11.0897 -3.1636 13.5191 C.2 1 UNCH 0.7200 17 C12 -10.0070 -1.0968 13.4589 C.3 1 UNCH 0.2800 18 H1 -12.3206 -6.4072 14.0016 H 1 UNCH 0.1000 19 H2 -13.1519 -4.9893 13.2404 H 1 UNCH 0.1000 20 H3 -12.1768 -5.1684 16.1818 H 1 UNCH 0.1000 21 H4 -9.4020 -4.6494 15.3094 H 1 UNCH 0.3700 22 H5 -7.2795 -6.3829 11.9504 H 1 UNCH 0.1500 23 H6 -4.9581 -7.0631 12.4783 H 1 UNCH 0.1500 24 H7 -4.2545 -7.3629 14.8391 H 1 UNCH 0.1500 25 H8 -5.8793 -7.0010 16.6763 H 1 UNCH 0.1500 26 H9 -8.1997 -6.3441 16.1739 H 1 UNCH 0.1500 27 H10 -10.9461 -0.5347 13.4748 H 1 UNCH 0.0000 28 H11 -9.2522 -0.5232 14.0039 H 1 UNCH 0.0000 29 H12 -9.6568 -1.2404 12.4319 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 2 9 2 3 3 16 2 4 4 16 1 5 4 17 1 6 5 6 1 7 5 9 am 8 5 21 1 9 6 7 1 10 6 8 1 11 6 16 1 12 7 8 1 13 7 20 1 14 8 18 1 15 8 19 1 16 9 10 1 17 10 11 2 18 10 15 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE @MOLECULE CINVIE 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2280 -6.5915 15.6371 O.2 1 UNCH -0.5700 2 O2 -9.5030 -7.0411 13.0602 O.3 1 UNCH -0.6800 3 O3 -11.8159 -4.7066 13.1233 O.3 1 UNCH -0.5200 4 O4 -11.1636 -5.1288 11.0668 O.2 1 UNCH -0.5200 5 O5 -9.9450 -2.2226 11.1893 O.3 1 UNCH -0.5200 6 O6 -11.0002 -1.5051 12.9793 O.2 1 UNCH -0.5200 7 O7 -11.3130 -3.2774 17.1165 O.3 1 UNCH -0.5200 8 O8 -9.6011 -4.5305 17.7086 O.2 1 UNCH -0.5200 9 N1 -10.9527 -4.8530 12.2508 N.2 1 UNCH 0.7998 10 N2 -10.1787 -2.2285 12.4048 N.2 1 UNCH 0.7998 11 N3 -10.3523 -4.0163 16.8722 N.2 1 UNCH 0.8356 12 C1 -9.8517 -5.6073 15.0058 C.2 1 UNCH 0.4946 13 C2 -9.1520 -5.7826 13.6462 C.3 1 UNCH 0.3410 14 C3 -9.5064 -4.6417 12.6683 C.3 1 UNCH 0.2402 15 C4 -9.3255 -3.2154 13.2675 C.3 1 UNCH 0.4734 16 C5 -9.7764 -3.1393 14.7301 C.2 1 UNCH -0.2882 17 C6 -10.0112 -4.2227 15.4906 C.2 1 UNCH 0.2188 18 C7 -7.8631 -2.7356 13.0740 C.3 1 UNCH -0.1950 19 C8 -7.4292 -1.3511 13.5217 C.3 1 UNCH -0.2000 20 C9 -6.8548 -2.5602 14.1958 C.3 1 UNCH -0.2000 21 C10 -7.6456 -5.8907 13.9144 C.3 1 UNCH 0.0000 22 H2 -9.6480 -7.6805 13.7918 H 1 UNCH 0.4000 23 H3 -8.9349 -4.7614 11.7372 H 1 UNCH 0.0000 24 H5 -9.8911 -2.1430 15.1622 H 1 UNCH 0.1500 25 H7 -7.4695 -3.0352 12.1024 H 1 UNCH 0.1000 26 H81 -8.1049 -0.7233 14.0934 H 1 UNCH 0.1000 27 H82 -6.7816 -0.7828 12.8593 H 1 UNCH 0.1000 28 H91 -5.8150 -2.7999 13.9885 H 1 UNCH 0.1000 29 H92 -7.1242 -2.7182 15.2339 H 1 UNCH 0.1000 30 H101 -7.4065 -6.8500 14.3907 H 1 UNCH 0.0000 31 H102 -7.2749 -5.1110 14.5812 H 1 UNCH 0.0000 32 H103 -7.0765 -5.8612 12.9787 H 1 UNCH 0.0000 @BOND 1 1 12 2 2 2 13 1 3 2 22 1 4 3 9 1 5 4 9 2 6 5 10 1 7 6 10 2 8 7 11 1 9 8 11 2 10 9 14 1 11 10 15 1 12 11 17 1 13 12 13 1 14 12 17 1 15 13 14 1 16 13 21 1 17 14 15 1 18 14 23 1 19 15 16 1 20 15 18 1 21 16 17 2 22 16 24 1 23 18 19 1 24 18 20 1 25 18 25 1 26 19 20 1 27 19 26 1 28 19 27 1 29 20 28 1 30 20 29 1 31 21 30 1 32 21 31 1 33 21 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5- @MOLECULE CIPVOM 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N11 -9.0801 -5.1422 14.1026 N.2 1 CIPV -0.1260 2 N21 -8.7295 -6.3096 14.4885 N.2 1 CIPV -0.0620 3 N31 -7.9438 -6.1873 15.6475 N.3 1 CIPV -0.3781 4 N41 -7.7532 -4.8728 15.8246 N.3 1 CIPV 0.7096 5 N51 -7.0931 -4.1209 16.6916 N.2 1 CIPV -0.7068 6 C61 -7.4174 -2.8779 16.2752 C.2 1 CIPV 0.1078 7 C71 -8.2969 -2.8941 15.1326 C.2 1 CIPV -0.0860 8 C711 -8.4725 -4.2347 14.8979 C.2 1 CIPV -0.0256 9 C311 -6.8863 -7.1483 15.8186 C.3 1 CIPV 0.3001 10 C611 -6.8772 -1.6902 16.9870 C.3 1 CIPV 0.1810 11 O721 -8.6345 -0.6122 14.7037 O.2 1 CIPV -0.5700 12 C731 -8.8596 -1.7795 14.4084 C.2 1 CIPV 0.8060 13 O741 -9.6565 -2.1682 13.3732 O.3 1 CIPV -0.4300 14 C751 -10.2359 -1.0900 12.6304 C.3 1 CIPV 0.2800 15 C761 -11.0880 -1.6823 11.5250 C.3 1 CIPV 0.0000 16 H311 -6.1177 -6.9909 15.0562 H 1 CIPV 0.0000 17 H321 -7.3005 -8.1561 15.7242 H 1 CIPV 0.0000 18 H331 -6.4506 -7.0353 16.8154 H 1 CIPV 0.0000 19 H611 -6.2840 -1.0736 16.3045 H 1 CIPV 0.0000 20 H621 -7.6937 -1.0817 17.3881 H 1 CIPV 0.0000 21 H631 -6.2330 -1.9823 17.8229 H 1 CIPV 0.0000 22 H751 -10.8603 -0.4787 13.2915 H 1 CIPV 0.0000 23 H752 -9.4426 -0.4721 12.1952 H 1 CIPV 0.0000 24 H761 -11.8733 -2.3204 11.9436 H 1 CIPV 0.0000 25 H762 -11.5542 -0.8944 10.9269 H 1 CIPV 0.0000 26 H763 -10.4816 -2.3139 10.8674 H 1 CIPV 0.0000 @BOND 1 1 8 1 2 1 2 2 3 2 3 1 4 3 9 1 5 3 4 1 6 4 8 1 7 4 5 1 8 5 6 2 9 6 10 1 10 6 7 1 11 7 12 1 12 7 8 2 13 9 18 1 14 9 17 1 15 9 16 1 16 10 21 1 17 10 20 1 18 10 19 1 19 11 12 2 20 12 13 1 21 13 14 1 22 14 23 1 23 14 22 1 24 14 15 1 25 15 26 1 26 15 25 1 27 15 24 1 @SUBSTRUCTURE 1 CIPV 1 @COMMENT COMMENT 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID @MOLECULE CIPYAB10 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.2079 -4.7721 14.2088 C.2 1 CHGB 0.0000 2 C2 -7.9411 -4.2519 14.4947 C.2 1 CHGB 0.0000 3 C3 -9.0326 -3.3905 14.3408 C.2 1 CHGB 0.0000 4 C4 -9.9945 -5.8094 13.9809 C.2 1 CHGB 0.1300 5 C5 -6.6548 -4.4381 14.7346 C.2 1 CHGB 0.1300 6 C6 -9.5323 -2.1670 14.3289 C.2 1 CHGB 0.1300 7 C7 -11.3775 -5.6241 13.7220 C.1 1 CHGB 0.4921 8 C8 -9.4712 -7.1286 13.9907 C.1 1 CHGB 0.4921 9 C9 -6.1050 -5.7463 14.7504 C.1 1 CHGB 0.4921 10 C10 -5.7988 -3.3333 14.9809 C.1 1 CHGB 0.4921 11 C11 -8.6991 -1.0441 14.5720 C.1 1 CHGB 0.4921 12 C12 -10.9116 -1.9526 14.0727 C.1 1 CHGB 0.4921 13 N1 -12.5051 -5.4598 13.5117 N.1 1 CHGB -0.5571 14 N2 -9.0322 -8.2009 14.0014 N.1 1 CHGB -0.5571 15 N3 -5.6678 -6.8194 14.7606 N.1 1 CHGB -0.5571 16 N4 -5.1099 -2.4231 15.1806 N.1 1 CHGB -0.5571 17 N5 -8.0086 -0.1353 14.7720 N.1 1 CHGB -0.5571 18 N6 -12.0395 -1.7904 13.8623 N.1 1 CHGB -0.5571 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 2 3 1 5 2 5 2 6 3 6 2 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 6 11 1 12 6 12 1 13 7 13 3 14 8 14 3 15 9 15 3 16 10 16 3 17 11 17 3 18 12 18 3 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR @MOLECULE CISMOG 14 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.8195 -5.9166 13.6410 S.3 1 UNCH 0.4414 2 N1 -10.3015 -6.5187 14.0102 N.2 1 UNCH -0.5095 3 N2 -11.5248 -4.2682 13.7127 N.2 1 UNCH -0.5095 4 C1 -9.5850 -5.4174 14.1845 C.2 1 UNCH 0.2888 5 C2 -10.2243 -4.1149 14.0290 C.2 1 UNCH 0.2888 6 C3 -9.5668 -2.8648 14.1890 C.2 1 UNCH -0.1500 7 H1 -10.1129 -1.9359 14.0562 H 1 UNCH 0.1500 8 C1B -8.1829 -5.4174 14.5256 C.2 1 UNCH 0.2888 9 C3B -8.2011 -2.8648 14.5212 C.2 1 UNCH -0.1500 10 N1B -7.4664 -6.5187 14.6998 N.2 1 UNCH -0.5095 11 C2B -7.5436 -4.1149 14.6811 C.2 1 UNCH 0.2888 12 H1B -7.6550 -1.9359 14.6540 H 1 UNCH 0.1500 13 S1B -5.9484 -5.9166 15.0691 S.3 1 UNCH 0.4414 14 N2B -6.2431 -4.2682 14.9974 N.2 1 UNCH -0.5095 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 6 9 2 10 8 10 2 11 8 11 1 12 9 11 1 13 9 12 1 14 10 13 1 15 11 14 2 16 13 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE @MOLECULE CISPOJ 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.7944 -3.2646 14.0049 C.2 1 CISP -0.1500 2 C2 -8.9611 -4.6413 14.2615 C.2 1 CISP -0.1516 3 C3 -8.3474 -5.6261 13.4809 C.2 1 CISP 0.0000 4 C4 -7.5353 -5.2114 12.4026 C.2 1 CISP 0.1330 5 C5 -7.3433 -3.8497 12.1202 C.2 1 CISP -0.1500 6 C6 -7.9750 -2.8937 12.9218 C.2 1 CISP 0.1330 7 C7 -8.7596 -6.8436 14.0711 C.2 1 CISP 0.1388 8 C8 -10.4757 -4.8461 16.2471 C.2 1 CISP 0.1105 9 N1 -10.7343 -3.5916 16.5349 N.2 1 CISP -0.3381 10 N2 -11.5707 -3.6376 17.6289 N.2 1 CISP 0.0000 11 N3 -11.8135 -4.8919 17.9953 N.2 1 CISP -0.4180 12 N4 -11.1266 -5.6494 17.1281 N.3 1 CISP 0.2996 13 N5 -9.6822 -5.3231 15.2287 N.3 1 CISP 0.6456 14 N6 -9.5596 -6.6687 15.1242 N.2 1 CISP -0.7068 15 N7 -6.8766 -6.2206 11.5801 N.2 1 CISP 0.9070 16 N8 -7.7807 -1.4648 12.6259 N.2 1 CISP 0.9070 17 O1 -7.4040 -7.3371 11.5005 O.3 1 CISP -0.5200 18 O2 -5.8307 -5.8878 11.0086 O.2 1 CISP -0.5200 19 O3 -7.1802 -1.1749 11.5826 O.3 1 CISP -0.5200 20 O4 -8.2290 -0.6437 13.4358 O.2 1 CISP -0.5200 21 H1 -9.2862 -2.5192 14.6289 H 1 CISP 0.1500 22 H5 -6.7101 -3.5479 11.2860 H 1 CISP 0.1500 23 H7 -8.5084 -7.8568 13.7756 H 1 CISP 0.1500 24 H4 -11.1426 -6.6613 17.1879 H 1 CISP 0.2700 @BOND 1 1 2 2 2 1 6 1 3 1 21 1 4 2 3 1 5 2 13 1 6 3 4 2 7 3 7 1 8 4 5 1 9 4 15 1 10 5 6 2 11 5 22 1 12 6 16 1 13 7 14 2 14 7 23 1 15 8 9 2 16 8 12 am 17 8 13 am 18 9 10 1 19 10 11 2 20 11 12 1 21 12 24 1 22 13 14 1 23 15 17 1 24 15 18 2 25 16 19 1 26 16 20 2 @SUBSTRUCTURE 1 CISP 1 @COMMENT COMMENT 4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE @MOLECULE CITDIS 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.0591 -4.5119 14.3631 C.2 1 UNCH 0.0825 2 C2 -7.7366 -4.0472 14.3008 C.2 1 UNCH 0.1770 3 CL2 -7.1760 -2.9049 15.4779 CL 1 UNCH -0.1770 4 C3 -6.8938 -4.5295 13.2909 C.2 1 UNCH 0.1770 5 CL3 -5.2517 -4.0145 13.1266 CL 1 UNCH -0.1770 6 C4 -7.3676 -5.4714 12.3691 C.2 1 UNCH -0.1500 7 H4 -6.7149 -5.8465 11.5831 H 1 UNCH 0.1500 8 C5 -8.6797 -5.9437 12.4533 C.2 1 UNCH -0.1500 9 H5 -9.0329 -6.6812 11.7359 H 1 UNCH 0.1500 10 C6 -9.5258 -5.4691 13.4544 C.2 1 UNCH 0.1770 11 CL6 -11.1312 -6.0931 13.5469 CL 1 UNCH -0.1770 12 O1 -9.9123 -4.0498 15.3736 O.3 1 UNCH -0.2325 13 C7 -10.6245 -2.9285 14.9658 C.2 1 UNCH 0.6590 14 O7 -10.5518 -2.3783 13.8750 O.2 1 UNCH -0.5700 15 C8 -11.5151 -2.4824 16.0859 C.3 1 UNCH 0.0610 16 H81 -10.9104 -2.2167 16.9565 H 1 UNCH 0.0000 17 H82 -12.0787 -1.5998 15.7703 H 1 UNCH 0.0000 18 H83 -12.2228 -3.2769 16.3352 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 10 1 3 1 12 1 4 2 3 1 5 2 4 1 6 4 5 1 7 4 6 2 8 6 7 1 9 6 8 1 10 8 9 1 11 8 10 2 12 10 11 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 15 17 1 18 15 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,6-TRICHLOROPHENYL ACETATE @MOLECULE CITNOI10 28 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.2664 -2.2342 13.2171 S.3 1 CITK -0.3710 2 O1 -5.8086 -1.8717 14.0312 O.2 1 CITK -0.5700 3 O2 -7.8200 -5.1637 15.8576 O.2 1 CITK -0.5700 4 N1 -7.4655 -5.1229 13.5956 N.3 1 CITK -0.7301 5 C1 -8.8481 -1.5703 15.8351 C.3 1 CITK 0.0000 6 C2 -8.6035 -0.9585 14.4662 C.3 1 CITK 0.2300 7 C3 -6.6515 -2.7192 13.7534 C.2 1 CITK 0.6500 8 C4 -6.3324 -4.2161 13.7122 C.3 1 CITK 0.3611 9 C5 -8.1623 -5.4942 14.7283 C.2 1 CITK 0.5438 10 C6 -9.4112 -6.2749 14.5123 C.2 1 CITK 0.0862 11 C7 -9.5903 -7.0923 13.3886 C.2 1 CITK -0.1500 12 C8 -10.7809 -7.8050 13.2270 C.2 1 CITK -0.1500 13 C9 -11.7894 -7.7096 14.1861 C.2 1 CITK -0.1500 14 C10 -11.6092 -6.9090 15.3134 C.2 1 CITK -0.1500 15 C11 -10.4209 -6.1959 15.4795 C.2 1 CITK -0.1500 16 H1 -7.9600 -5.1329 12.7126 H 1 CITK 0.3700 17 H2 -9.6826 -2.2795 15.8151 H 1 CITK 0.0000 18 H3 -7.9611 -2.0876 16.2147 H 1 CITK 0.0000 19 H4 -9.1007 -0.7830 16.5532 H 1 CITK 0.0000 20 H5 -7.7825 -0.2359 14.5049 H 1 CITK 0.0000 21 H6 -9.4991 -0.4139 14.1498 H 1 CITK 0.0000 22 H7 -5.7637 -4.4655 14.6143 H 1 CITK 0.0000 23 H8 -5.7003 -4.3935 12.8361 H 1 CITK 0.0000 24 H9 -8.8063 -7.2072 12.6458 H 1 CITK 0.1500 25 H10 -10.9196 -8.4433 12.3576 H 1 CITK 0.1500 26 H11 -12.7142 -8.2677 14.0598 H 1 CITK 0.1500 27 H12 -12.3915 -6.8422 16.0655 H 1 CITK 0.1500 28 H13 -10.2840 -5.5765 16.3638 H 1 CITK 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 2 4 3 9 2 5 4 8 1 6 4 9 am 7 4 16 1 8 5 6 1 9 5 17 1 10 5 18 1 11 5 19 1 12 6 20 1 13 6 21 1 14 7 8 1 15 8 22 1 16 8 23 1 17 9 10 1 18 10 11 2 19 10 15 1 20 11 12 1 21 11 24 1 22 12 13 2 23 12 25 1 24 13 14 1 25 13 26 1 26 14 15 2 27 14 27 1 28 15 28 1 @SUBSTRUCTURE 1 CITK 1 @COMMENT COMMENT N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* @MOLECULE CITPEA10 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.2448 -4.4527 12.0903 S.3 1 UNCH -0.3710 2 S2 -8.9033 -7.0775 11.3503 S.2 1 UNCH -0.3800 3 O1 -6.9226 -5.5294 14.9088 O.2 1 UNCH -0.5700 4 N1 -9.1866 -5.2068 14.8579 N.3 1 UNCH -0.7301 5 C1 -7.7434 -3.2566 11.9057 C.3 1 UNCH 0.0000 6 C2 -8.9611 -3.6439 11.0863 C.3 1 UNCH 0.2300 7 C3 -9.4614 -5.9907 12.5090 C.2 1 UNCH 0.4600 8 C4 -9.4588 -6.3646 14.0077 C.3 1 UNCH 0.3611 9 C5 -10.7952 -6.9924 14.4033 C.3 1 UNCH 0.0000 10 C6 -7.9008 -4.8520 15.2023 C.2 1 UNCH 0.5438 11 C7 -7.7330 -3.5890 15.9745 C.2 1 UNCH 0.0862 12 C8 -8.6287 -2.5164 15.8709 C.2 1 UNCH -0.1500 13 C9 -8.4159 -1.3535 16.6164 C.2 1 UNCH -0.1500 14 C10 -7.3094 -1.2538 17.4593 C.2 1 UNCH -0.1500 15 C11 -6.4066 -2.3115 17.5544 C.2 1 UNCH -0.1500 16 C12 -6.6145 -3.4743 16.8107 C.2 1 UNCH -0.1500 17 H1 -9.9556 -4.5824 15.0552 H 1 UNCH 0.3700 18 H2 -8.0120 -2.5938 12.7342 H 1 UNCH 0.0000 19 H3 -7.2267 -4.1327 12.3083 H 1 UNCH 0.0000 20 H4 -7.0283 -2.7190 11.2739 H 1 UNCH 0.0000 21 H5 -8.6745 -4.2736 10.2394 H 1 UNCH 0.0000 22 H6 -9.4072 -2.7366 10.6654 H 1 UNCH 0.0000 23 H7 -8.6681 -7.1045 14.1849 H 1 UNCH 0.0000 24 H8 -11.0155 -7.8753 13.7944 H 1 UNCH 0.0000 25 H9 -11.6250 -6.2877 14.2793 H 1 UNCH 0.0000 26 H10 -10.7802 -7.2998 15.4547 H 1 UNCH 0.0000 27 H11 -9.4785 -2.5483 15.1968 H 1 UNCH 0.1500 28 H12 -9.1087 -0.5193 16.5329 H 1 UNCH 0.1500 29 H13 -7.1449 -0.3468 18.0363 H 1 UNCH 0.1500 30 H14 -5.5384 -2.2313 18.2040 H 1 UNCH 0.1500 31 H15 -5.9024 -4.2942 16.8859 H 1 UNCH 0.1500 @BOND 1 1 6 1 2 1 7 1 3 2 7 2 4 3 10 2 5 4 8 1 6 4 10 am 7 4 17 1 8 5 6 1 9 5 18 1 10 5 19 1 11 5 20 1 12 6 21 1 13 6 22 1 14 7 8 1 15 8 9 1 16 8 23 1 17 9 24 1 18 9 25 1 19 9 26 1 20 10 11 1 21 11 12 2 22 11 16 1 23 12 13 1 24 12 27 1 25 13 14 2 26 13 28 1 27 14 15 1 28 14 29 1 29 15 16 2 30 15 30 1 31 16 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* @MOLECULE CITSED10 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 N12 -8.5812 -5.3902 15.2107 N.3 1 CITS -0.7544 2 C32 -9.1947 -4.9659 14.1285 C.2 1 CITS 0.5588 3 N22 -9.2732 -3.7019 13.7582 N.2 1 CITS -0.5374 4 O52 -8.6561 -2.7703 14.5864 O.3 1 CITS -0.1670 5 H52 -8.8162 -1.9036 14.1591 H 1 CITS 0.4000 6 H22 -9.7550 -3.3958 12.9135 H 1 CITS 0.4500 7 H32 -9.6703 -5.7029 13.4938 H 1 CITS 0.1500 8 H112 -8.1274 -4.7207 15.8227 H 1 CITS 0.4500 9 H122 -8.5464 -6.3735 15.4559 H 1 CITS 0.4500 @BOND 1 1 9 1 2 1 8 1 3 1 2 am 4 2 7 1 5 2 3 2 6 3 6 1 7 3 4 1 8 4 5 1 @SUBSTRUCTURE 1 CITS 1 @COMMENT COMMENT N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N @MOLECULE CIVCEP02 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.7018 -3.4307 11.7838 O.2 1 UNCH -0.5700 2 O2 -6.1600 -4.6461 13.2663 O.3 1 UNCH -0.2960 3 N1 -8.8326 -5.2705 12.8144 N.3 1 UNCH -0.4201 4 C1 -9.6572 -4.1682 12.7724 C.2 1 UNCH 0.6900 5 C2 -7.9180 -5.4953 11.7013 C.3 1 UNCH 0.3951 6 C3 -6.5496 -4.9085 11.9116 C.3 1 UNCH -0.0470 7 C4 -6.3202 -3.5029 12.4121 C.3 1 UNCH -0.0520 8 H1 -7.8114 -6.5739 11.5363 H 1 UNCH 0.0000 9 H2 -8.3374 -5.0834 10.7766 H 1 UNCH 0.0000 10 H3 -5.8127 -5.3337 11.2421 H 1 UNCH 0.1000 11 H4 -5.4209 -2.9863 12.0994 H 1 UNCH 0.1000 12 H5 -7.1621 -2.8485 12.5976 H 1 UNCH 0.1000 13 N1A -10.4464 -3.9512 13.8810 N.3 1 UNCH -0.4201 14 C1B -8.8136 -6.1684 13.8595 C.2 1 UNCH 0.6900 15 C1A -10.4869 -4.8000 14.9648 C.2 1 UNCH 0.6900 16 C2A -11.2708 -2.7488 13.9103 C.3 1 UNCH 0.3951 17 O1B -8.1201 -7.1890 13.8319 O.2 1 UNCH -0.5700 18 N1B -9.6324 -5.8804 14.9289 N.3 1 UNCH -0.4201 19 O1A -11.2651 -4.6131 15.9044 O.2 1 UNCH -0.5700 20 C3A -10.5557 -1.5348 14.4354 C.3 1 UNCH -0.0470 21 H1A -11.6249 -2.5313 12.8958 H 1 UNCH 0.0000 22 H2A -12.1666 -2.9180 14.5183 H 1 UNCH 0.0000 23 C2B -9.5849 -6.7554 16.0943 C.3 1 UNCH 0.3951 24 O2A -9.1228 -1.5580 14.3888 O.3 1 UNCH -0.2960 25 C4A -9.7219 -1.5456 15.6939 C.3 1 UNCH -0.0520 26 H3A -11.0599 -0.6142 14.1704 H 1 UNCH 0.1000 27 C3B -8.6295 -6.2955 17.1605 C.3 1 UNCH -0.0470 28 H1B -10.5873 -6.8243 16.5328 H 1 UNCH 0.0000 29 H2B -9.3109 -7.7729 15.7936 H 1 UNCH 0.0000 30 H4A -9.6449 -0.6298 16.2672 H 1 UNCH 0.1000 31 H5A -9.6508 -2.4459 16.2903 H 1 UNCH 0.1000 32 O2B -8.2661 -4.9086 17.1483 O.3 1 UNCH -0.2960 33 C4B -7.2172 -5.8488 16.8690 C.3 1 UNCH -0.0520 34 H3B -8.8250 -6.7633 18.1170 H 1 UNCH 0.1000 35 H4B -6.4640 -5.9945 17.6337 H 1 UNCH 0.1000 36 H5B -6.8325 -5.8901 15.8583 H 1 UNCH 0.1000 @BOND 1 1 4 2 2 2 6 1 3 2 7 1 4 3 4 am 5 3 5 1 6 3 14 am 7 4 13 am 8 5 6 1 9 5 8 1 10 5 9 1 11 6 7 1 12 6 10 1 13 7 11 1 14 7 12 1 15 13 15 am 16 13 16 1 17 14 17 2 18 14 18 am 19 15 18 am 20 15 19 2 21 16 20 1 22 16 21 1 23 16 22 1 24 18 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 23 27 1 29 23 28 1 30 23 29 1 31 24 25 1 32 25 30 1 33 25 31 1 34 27 32 1 35 27 33 1 36 27 34 1 37 32 33 1 38 33 35 1 39 33 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( @MOLECULE CIVLAU02 31 33 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.0598 -3.5751 15.3909 C.3 1 UNCH 0.0000 2 C2 -7.5593 -3.1794 15.0766 C.3 1 UNCH 0.0530 3 C3 -7.6129 -4.7317 14.7724 C.3 1 UNCH 0.0000 4 C4 -8.4072 -4.8073 16.1399 C.3 1 UNCH 0.0530 5 C5 -9.0008 -4.4547 14.0905 C.3 1 UNCH 0.5158 6 O1 -9.0075 -3.7695 12.8179 O.3 1 UNCH -0.5379 7 C6 -9.7037 -4.6036 11.8853 C.3 1 UNCH 0.2800 8 C7 -10.6648 -5.3789 12.7653 C.3 1 UNCH 0.2800 9 O2 -9.9236 -5.5613 13.9767 O.3 1 UNCH -0.5379 10 C8 -7.2004 -2.1757 13.9645 C.2 1 UNCH 0.6670 11 O3 -6.2345 -2.2799 13.2097 O.2 1 UNCH -0.5700 12 O4 -8.0687 -1.1200 13.9414 O.3 1 UNCH -0.4300 13 C9 -7.8067 -0.1726 12.9061 C.3 1 UNCH 0.2800 14 C10 -9.2587 -6.0343 16.5173 C.2 1 UNCH 0.6670 15 O5 -10.3454 -5.9849 17.0919 O.2 1 UNCH -0.5700 16 O6 -8.6376 -7.2022 16.1716 O.3 1 UNCH -0.4300 17 C11 -9.3968 -8.3749 16.4654 C.3 1 UNCH 0.2800 18 H1 -9.8500 -2.9324 15.7472 H 1 UNCH 0.0000 19 H2 -6.9642 -2.9139 15.9650 H 1 UNCH 0.0000 20 H3 -6.8036 -5.3658 14.4445 H 1 UNCH 0.0000 21 H4 -7.8127 -4.5334 17.0261 H 1 UNCH 0.0000 22 H5 -8.9707 -5.2633 11.4102 H 1 UNCH 0.0000 23 H6 -10.2098 -4.0020 11.1267 H 1 UNCH 0.0000 24 H7 -10.9544 -6.3413 12.3370 H 1 UNCH 0.0000 25 H8 -11.5580 -4.7918 13.0014 H 1 UNCH 0.0000 26 H9 -7.8632 -0.6510 11.9232 H 1 UNCH 0.0000 27 H10 -8.5745 0.6044 12.9562 H 1 UNCH 0.0000 28 H11 -6.8293 0.2966 13.0554 H 1 UNCH 0.0000 29 H12 -8.8277 -9.2420 16.1189 H 1 UNCH 0.0000 30 H13 -9.5506 -8.4706 17.5447 H 1 UNCH 0.0000 31 H14 -10.3545 -8.3564 15.9356 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 18 1 5 2 3 1 6 2 10 1 7 2 19 1 8 3 4 1 9 3 5 1 10 3 20 1 11 4 14 1 12 4 21 1 13 5 6 1 14 5 9 1 15 6 7 1 16 7 8 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 24 1 21 8 25 1 22 10 11 2 23 10 12 1 24 12 13 1 25 13 26 1 26 13 27 1 27 13 28 1 28 14 15 2 29 14 16 1 30 16 17 1 31 17 29 1 32 17 30 1 33 17 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'- @MOLECULE CIXWAH 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.8107 -3.7845 12.5500 O.3 1 CIXR -0.6800 2 O2 -10.1668 -2.8045 14.0839 O.3 1 CIXR -0.4300 3 O3 -11.3474 -3.4763 12.2788 O.2 1 CIXR -0.5700 4 O4 -10.3331 -5.0579 13.5385 O.3 1 CIXR -0.4300 5 C1 -9.7192 -4.4550 15.7828 C.3 1 CIXR 0.0000 6 C2 -9.4972 -5.4227 14.6473 C.3 1 CIXR 0.2800 7 C3 -8.0223 -5.4885 14.2278 C.3 1 CIXR 0.0000 8 C4 -7.4267 -4.1220 13.8779 C.3 1 CIXR 0.2800 9 C5 -7.8626 -3.0242 14.8516 C.3 1 CIXR 0.0000 10 C6 -9.3481 -3.1036 15.2247 C.3 1 CIXR 0.2800 11 C7 -10.6404 -3.7643 13.2358 C.2 1 CIXR 0.8700 12 H1 -7.4115 -2.9277 12.3180 H 1 CIXR 0.4000 13 H11 -10.7776 -4.4582 16.0700 H 1 CIXR 0.0000 14 H12 -9.1194 -4.7122 16.6621 H 1 CIXR 0.0000 15 H2 -9.8167 -6.4231 14.9602 H 1 CIXR 0.0000 16 H31 -7.9254 -6.1581 13.3646 H 1 CIXR 0.0000 17 H32 -7.4473 -5.9196 15.0566 H 1 CIXR 0.0000 18 H4 -6.3334 -4.1965 13.8725 H 1 CIXR 0.0000 19 H51 -7.6561 -2.0417 14.4107 H 1 CIXR 0.0000 20 H52 -7.2696 -3.1130 15.7702 H 1 CIXR 0.0000 21 H6 -9.5637 -2.3335 15.9737 H 1 CIXR 0.0000 @BOND 1 1 8 1 2 1 12 1 3 2 10 1 4 2 11 1 5 3 11 2 6 4 6 1 7 4 11 1 8 5 6 1 9 5 10 1 10 5 13 1 11 5 14 1 12 6 7 1 13 6 15 1 14 7 8 1 15 7 16 1 16 7 17 1 17 8 9 1 18 8 18 1 19 9 10 1 20 9 19 1 21 9 20 1 22 10 21 1 @SUBSTRUCTURE 1 CIXR 1 @COMMENT COMMENT ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE @MOLECULE CIYNUT 14 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.9480 -6.4271 11.8278 S.3 1 CHGB 0.4414 2 O1 -9.4929 -6.1403 16.2661 O.2 1 CHGB -0.5700 3 N1 -9.3417 -4.8764 11.7184 N.2 1 CHGB -0.5095 4 N2 -9.9037 -6.6364 13.4827 N.2 1 CHGB -0.5095 5 C1 -9.4120 -5.4925 13.9792 C.2 1 CHGB 0.2028 6 C2 -9.0935 -4.4950 12.9793 C.2 1 CHGB 0.2028 7 C3 -9.2231 -5.2955 15.4193 C.2 1 CHGB 0.7420 8 C3B -8.5450 -3.1719 13.2906 C.2 1 CHGB 0.7420 9 C2B -8.6746 -3.9724 15.7306 C.2 1 CHGB 0.2028 10 O1B -8.2752 -2.3271 12.4438 O.2 1 CHGB -0.5700 11 C1B -8.3561 -2.9749 14.7307 C.2 1 CHGB 0.2028 12 N1B -8.4264 -3.5910 16.9915 N.2 1 CHGB -0.5095 13 N2B -7.8644 -1.8310 15.2272 N.2 1 CHGB -0.5095 14 S1B -7.8201 -2.0403 16.8821 S.3 1 CHGB 0.4414 @BOND 1 1 3 1 2 1 4 1 3 2 7 2 4 3 6 2 5 4 5 2 6 5 6 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 11 1 13 9 12 2 14 11 13 2 15 12 14 1 16 13 14 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE @MOLECULE CIZFIA 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.4153 -1.7576 15.1058 S.2 1 UNCH 0.3595 2 O8 -9.8820 -5.2202 15.9432 O.3 1 UNCH -0.4300 3 O12 -6.9242 -1.6317 15.2553 O.2 1 UNCH -0.5000 4 O13 -10.3666 -3.1510 16.6329 O.2 1 UNCH -0.5700 5 N6 -8.8166 -3.3886 14.9351 N.3 1 UNCH -0.4131 6 C2 -8.7666 -1.3123 13.3435 C.3 1 UNCH 0.3317 7 C3 -8.1999 -2.3266 12.3792 C.2 1 UNCH -0.2882 8 C4 -7.8591 -3.5886 12.6948 C.2 1 UNCH -0.2882 9 C5 -8.0363 -4.2403 14.0518 C.3 1 UNCH 0.4383 10 C7 -9.7047 -3.8663 15.8841 C.2 1 UNCH 0.7800 11 C9 -8.9928 -6.1204 15.2656 C.3 1 UNCH 0.2800 12 C10 -8.7021 -5.5959 13.8773 C.3 1 UNCH 0.0000 13 C11 -10.2646 -1.1175 13.1427 C.3 1 UNCH 0.0000 14 C14 -9.6678 -7.4839 15.2150 C.3 1 UNCH 0.0000 15 H2 -8.2559 -0.3555 13.1853 H 1 UNCH 0.0000 16 H3 -8.0252 -1.9732 11.3652 H 1 UNCH 0.1500 17 H4 -7.4071 -4.2069 11.9209 H 1 UNCH 0.1500 18 H5 -7.0484 -4.3762 14.5110 H 1 UNCH 0.0000 19 H9 -8.0759 -6.2038 15.8619 H 1 UNCH 0.0000 20 H101 -8.0529 -6.2841 13.3232 H 1 UNCH 0.0000 21 H102 -9.6388 -5.4884 13.3132 H 1 UNCH 0.0000 22 H111 -10.8248 -2.0437 13.3147 H 1 UNCH 0.0000 23 H112 -10.4805 -0.7824 12.1221 H 1 UNCH 0.0000 24 H113 -10.6577 -0.3616 13.8317 H 1 UNCH 0.0000 25 H141 -9.0314 -8.2250 14.7220 H 1 UNCH 0.0000 26 H142 -9.8930 -7.8355 16.2277 H 1 UNCH 0.0000 27 H143 -10.6238 -7.4302 14.6823 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 5 1 3 1 6 1 4 2 10 1 5 2 11 1 6 4 10 2 7 5 9 1 8 5 10 am 9 6 7 1 10 6 13 1 11 6 15 1 12 7 8 2 13 7 16 1 14 8 9 1 15 8 17 1 16 9 12 1 17 9 18 1 18 11 12 1 19 11 14 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI @MOLECULE CIZJAW 48 48 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -7.7960 -3.9260 15.2621 SI 1 CIZJ 0.3870 2 SI3 -9.8403 -3.9488 13.6172 SI 1 CIZJ 0.3870 3 SI20 -7.6023 -1.5021 12.8948 SI 1 CIZJ 0.3545 4 SI40 -9.3484 -6.9412 15.1403 SI 1 CIZJ 0.3545 5 CL2 -9.4196 -1.4634 15.1529 CL 1 CIZJ -0.2900 6 CL4 -10.4211 -4.5830 16.4408 CL 1 CIZJ -0.2900 7 C2 -8.5721 -2.6186 14.1156 C.3 1 CIZJ -0.0490 8 C4 -9.3443 -5.0238 15.1085 C.3 1 CIZJ -0.0490 9 C11 -6.3091 -4.7150 14.5072 C.3 1 CIZJ -0.0805 10 C12 -7.4097 -3.3486 16.9611 C.3 1 CIZJ -0.0805 11 C21 -6.4265 -0.4200 13.8676 C.3 1 CIZJ -0.0805 12 C22 -6.6097 -2.5047 11.6750 C.3 1 CIZJ -0.0805 13 C23 -8.8187 -0.4466 11.9428 C.3 1 CIZJ -0.0805 14 C31 -9.4105 -4.7495 12.0118 C.3 1 CIZJ -0.0805 15 C32 -11.5903 -3.3951 13.5974 C.3 1 CIZJ -0.0805 16 C41 -8.2649 -7.6606 13.8036 C.3 1 CIZJ -0.0805 17 C42 -8.7061 -7.5206 16.7991 C.3 1 CIZJ -0.0805 18 C43 -11.0983 -7.5472 14.8743 C.3 1 CIZJ -0.0805 19 H1 -5.4728 -4.0101 14.4622 H 1 CIZJ 0.0000 20 H2 -5.9729 -5.5679 15.1054 H 1 CIZJ 0.0000 21 H3 -6.4917 -5.0755 13.4919 H 1 CIZJ 0.0000 22 H4 -7.0909 -4.1837 17.5935 H 1 CIZJ 0.0000 23 H5 -6.5898 -2.6228 16.9491 H 1 CIZJ 0.0000 24 H6 -8.2532 -2.8694 17.4657 H 1 CIZJ 0.0000 25 H7 -5.8274 0.1974 13.1912 H 1 CIZJ 0.0000 26 H8 -6.9648 0.2512 14.5429 H 1 CIZJ 0.0000 27 H9 -5.7403 -1.0272 14.4654 H 1 CIZJ 0.0000 28 H10 -7.2461 -3.1456 11.0612 H 1 CIZJ 0.0000 29 H11 -6.0698 -1.8378 10.9948 H 1 CIZJ 0.0000 30 H12 -5.8654 -3.1303 12.1722 H 1 CIZJ 0.0000 31 H13 -8.2946 0.1699 11.2061 H 1 CIZJ 0.0000 32 H14 -9.5412 -1.0696 11.4072 H 1 CIZJ 0.0000 33 H15 -9.3722 0.2244 12.6059 H 1 CIZJ 0.0000 34 H16 -10.0551 -5.6133 11.8208 H 1 CIZJ 0.0000 35 H17 -9.5550 -4.0556 11.1777 H 1 CIZJ 0.0000 36 H18 -8.3748 -5.0965 11.9767 H 1 CIZJ 0.0000 37 H19 -11.7638 -2.6805 12.7861 H 1 CIZJ 0.0000 38 H20 -12.2649 -4.2414 13.4305 H 1 CIZJ 0.0000 39 H21 -11.9092 -2.9101 14.5241 H 1 CIZJ 0.0000 40 H22 -8.2902 -8.7543 13.8502 H 1 CIZJ 0.0000 41 H23 -8.6030 -7.3720 12.8061 H 1 CIZJ 0.0000 42 H24 -7.2222 -7.3566 13.9170 H 1 CIZJ 0.0000 43 H25 -9.3551 -7.1943 17.6167 H 1 CIZJ 0.0000 44 H26 -8.6559 -8.6134 16.8287 H 1 CIZJ 0.0000 45 H27 -7.7003 -7.1326 16.9860 H 1 CIZJ 0.0000 46 H28 -11.1232 -8.6409 14.8436 H 1 CIZJ 0.0000 47 H29 -11.7625 -7.2211 15.6798 H 1 CIZJ 0.0000 48 H30 -11.5013 -7.1750 13.9277 H 1 CIZJ 0.0000 @BOND 1 1 10 1 2 1 9 1 3 1 8 1 4 1 7 1 5 2 15 1 6 2 14 1 7 2 8 1 8 2 7 1 9 3 13 1 10 3 12 1 11 3 11 1 12 3 7 1 13 4 18 1 14 4 17 1 15 4 16 1 16 4 8 1 17 5 7 1 18 6 8 1 19 9 21 1 20 9 20 1 21 9 19 1 22 10 24 1 23 10 23 1 24 10 22 1 25 11 27 1 26 11 26 1 27 11 25 1 28 12 30 1 29 12 29 1 30 12 28 1 31 13 33 1 32 13 32 1 33 13 31 1 34 14 36 1 35 14 35 1 36 14 34 1 37 15 39 1 38 15 38 1 39 15 37 1 40 16 42 1 41 16 41 1 42 16 40 1 43 17 45 1 44 17 44 1 45 17 43 1 46 18 48 1 47 18 47 1 48 18 46 1 @SUBSTRUCTURE 1 CIZJ 1 @COMMENT COMMENT CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY @MOLECULE CIZWUD 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -8.9260 -4.4260 14.4977 C.2 1 CIZW 0.2820 2 C3 -7.5826 -4.7391 14.6764 C.2 1 CIZW -0.1500 3 C4 -7.1239 -5.9526 14.1729 C.2 1 CIZW -0.1500 4 C5 -8.0113 -6.8011 13.5166 C.2 1 CIZW -0.1500 5 C6 -9.3333 -6.4043 13.3860 C.2 1 CIZW 0.1600 6 C7 -11.1412 -1.7942 15.2823 C.1 1 CIZW 0.6631 7 N1 -9.8161 -5.2357 13.8605 N.2 1 CIZW -0.6200 8 N2 -9.4724 -3.1518 15.0101 N.2 1 CIZW 0.8680 9 N3 -10.7080 -2.9582 14.7976 N.2 1 CIZW -0.3130 10 N4 -11.5748 -0.7955 15.6825 N.1 1 CIZW -0.5571 11 O1 -8.6809 -2.3471 15.6200 O.3 1 CIZW -0.6330 12 H3 -6.9057 -4.0640 15.1913 H 1 CIZW 0.1500 13 H4 -6.0810 -6.2355 14.2913 H 1 CIZW 0.1500 14 H5 -7.6788 -7.7526 13.1149 H 1 CIZW 0.1500 15 H6 -10.0585 -7.0367 12.8807 H 1 CIZW 0.1500 @BOND 1 1 8 1 2 1 7 1 3 1 2 2 4 2 12 1 5 2 3 1 6 3 13 1 7 3 4 2 8 4 14 1 9 4 5 1 10 5 15 1 11 5 7 2 12 6 10 3 13 6 9 1 14 8 11 1 15 8 9 2 @SUBSTRUCTURE 1 CIZW 1 @COMMENT COMMENT 2-PYRIDINE-ONN-AZOXYCYANIDE @MOLECULE CIZYEP 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.3946 -1.6394 13.0681 S.3 1 UNCH -0.3310 2 C1 -10.2275 -2.4964 12.6264 C.1 1 UNCH 0.4921 3 C2 -9.4937 -3.2677 13.5893 C.2 1 UNCH 0.0366 4 C3 -8.1773 -3.0335 13.8717 C.2 1 UNCH 0.2010 5 C7 -10.2761 -4.3210 14.2856 C.2 1 UNCH 0.0284 6 C8 -10.4768 -4.2643 15.6736 C.2 1 UNCH -0.1500 7 C9 -11.2279 -5.2457 16.3233 C.2 1 UNCH -0.1500 8 C10 -11.7927 -6.2893 15.5928 C.2 1 UNCH -0.1500 9 C11 -11.6098 -6.3526 14.2126 C.2 1 UNCH -0.1500 10 C12 -10.8584 -5.3725 13.5602 C.2 1 UNCH -0.1500 11 C4 -6.4349 -2.5401 11.8278 C.3 1 UNCH 0.2300 12 C5 -7.3062 -5.2631 14.6420 C.3 1 UNCH 0.3691 13 C6 -6.3640 -3.2118 15.6033 C.3 1 UNCH 0.3691 14 N2 -7.4169 -3.8074 14.7778 N.3 1 UNCH -0.8382 15 N1 -10.8416 -1.9111 11.8325 N.1 1 UNCH -0.5571 16 H8 -10.0424 -3.4549 16.2574 H 1 UNCH 0.1500 17 H9 -11.3745 -5.1923 17.3991 H 1 UNCH 0.1500 18 H10 -12.3811 -7.0506 16.0988 H 1 UNCH 0.1500 19 H11 -12.0576 -7.1626 13.6421 H 1 UNCH 0.1500 20 H12 -10.7320 -5.4390 12.4814 H 1 UNCH 0.1500 21 H41 -7.0951 -3.1273 11.1835 H 1 UNCH 0.0000 22 H42 -5.8885 -1.8254 11.2067 H 1 UNCH 0.0000 23 H43 -5.7126 -3.2062 12.3074 H 1 UNCH 0.0000 24 H51 -7.8070 -5.6369 13.7432 H 1 UNCH 0.0000 25 H52 -6.2547 -5.5622 14.5632 H 1 UNCH 0.0000 26 H53 -7.7370 -5.7561 15.5190 H 1 UNCH 0.0000 27 H61 -6.6672 -2.2295 15.9815 H 1 UNCH 0.0000 28 H62 -6.1608 -3.8412 16.4770 H 1 UNCH 0.0000 29 H63 -5.4347 -3.1072 15.0337 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 11 1 3 2 3 1 4 2 15 3 5 3 4 2 6 3 5 1 7 4 14 1 8 5 6 2 9 5 10 1 10 6 7 1 11 6 16 1 12 7 8 2 13 7 17 1 14 8 9 1 15 8 18 1 16 9 10 2 17 9 19 1 18 10 20 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 14 1 23 12 24 1 24 12 25 1 25 12 26 1 26 13 14 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE @MOLECULE CIZZUG 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.0608 -4.0330 14.8926 S.3 1 CIZZ -0.0800 2 C2 -8.4469 -4.1199 14.3276 C.2 1 CIZZ 0.4421 3 N3 -7.5213 -4.1684 15.2663 N.2 1 CIZZ -0.5653 4 C4 -8.1194 -4.1432 16.5143 C.2 1 CIZZ 0.0772 5 C5 -9.4901 -4.0708 16.4879 C.2 1 CIZZ 0.1200 6 N6 -10.3686 -4.0285 17.6117 N.2 1 CIZZ 0.9600 7 O7 -11.5858 -3.9567 17.4054 O.3 1 CIZZ -0.5200 8 O8 -9.8306 -4.0668 18.7266 O.2 1 CIZZ -0.5200 9 N9 -8.1431 -4.1277 12.9842 N.3 1 CIZZ -0.4241 10 C10 -9.0645 -4.1421 11.9304 C.2 1 CIZZ 0.6900 11 N11 -8.3390 -4.1875 10.7400 N.3 1 CIZZ -0.7301 12 C12 -6.9477 -3.9458 10.9857 C.3 1 CIZZ 0.3001 13 C13 -6.7942 -4.2256 12.4709 C.3 1 CIZZ 0.3001 14 O14 -10.2826 -4.1080 11.9410 O.2 1 CIZZ -0.5700 15 H4 -7.4988 -4.1795 17.4028 H 1 CIZZ 0.1500 16 H11 -8.8267 -4.0060 9.8715 H 1 CIZZ 0.3700 17 H121 -6.3280 -4.5883 10.3558 H 1 CIZZ 0.0000 18 H122 -6.7435 -2.8956 10.7533 H 1 CIZZ 0.0000 19 H131 -6.4334 -5.2454 12.6459 H 1 CIZZ 0.0000 20 H132 -6.1259 -3.5089 12.9582 H 1 CIZZ 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 9 am 5 3 4 1 6 4 5 2 7 4 15 1 8 5 6 1 9 6 7 1 10 6 8 2 11 9 10 am 12 9 13 1 13 10 11 am 14 10 14 2 15 11 12 1 16 11 16 1 17 12 13 1 18 12 17 1 19 12 18 1 20 13 19 1 21 13 20 1 @SUBSTRUCTURE 1 CIZZ 1 @COMMENT COMMENT 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE @MOLECULE COBKIN01 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2733 -4.6182 13.8940 O.3 1 UNCH -0.1800 2 O2 -6.4585 -7.3650 14.7610 O.2 1 UNCH -0.5700 3 O3 -7.4828 -3.8424 14.9761 O.3 1 UNCH -0.4300 4 O4 -8.5562 -4.9409 16.6939 O.2 1 UNCH -0.5700 5 N1 -9.4870 -5.8025 13.5648 N.3 1 UNCH -0.4160 6 N2 -6.9616 -6.6126 12.6844 N.3 1 UNCH -0.8000 7 C1 -8.3809 -5.9864 14.5608 C.3 1 UNCH 0.1580 8 C2 -9.6821 -6.7681 14.6341 C.3 1 UNCH -0.0420 9 C3 -7.1884 -6.7068 14.0307 C.2 1 UNCH 0.6300 10 C4 -8.1555 -4.8887 15.5376 C.2 1 UNCH 0.7200 11 C5 -7.2469 -2.7238 15.8410 C.3 1 UNCH 0.2800 12 C6 -8.4363 -1.7822 15.8088 C.3 1 UNCH 0.0000 13 C7 -10.4889 -3.8840 12.6945 C.3 1 UNCH 0.2800 14 H1 -7.6825 -6.2273 12.0869 H 1 UNCH 0.3700 15 H2 -6.2426 -7.1979 12.2829 H 1 UNCH 0.3700 16 H3 -10.3894 -6.5264 15.4193 H 1 UNCH 0.1000 17 H4 -9.6682 -7.8121 14.3465 H 1 UNCH 0.1000 18 H5 -9.5343 -3.5639 12.2646 H 1 UNCH 0.0000 19 H6 -11.0489 -4.4858 11.9715 H 1 UNCH 0.0000 20 H7 -11.0764 -2.9947 12.9380 H 1 UNCH 0.0000 21 H8 -7.0184 -3.0483 16.8626 H 1 UNCH 0.0000 22 H9 -6.3589 -2.2076 15.4619 H 1 UNCH 0.0000 23 H10 -8.6500 -1.4681 14.7818 H 1 UNCH 0.0000 24 H11 -8.2447 -0.8940 16.4174 H 1 UNCH 0.0000 25 H12 -9.3384 -2.2755 16.1843 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 13 1 3 2 9 2 4 3 10 1 5 3 11 1 6 4 10 2 7 5 7 1 8 5 8 1 9 6 9 am 10 6 14 1 11 6 15 1 12 7 8 1 13 7 9 1 14 7 10 1 15 8 16 1 16 8 17 1 17 11 12 1 18 11 21 1 19 11 22 1 20 12 23 1 21 12 24 1 22 12 25 1 23 13 18 1 24 13 19 1 25 13 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO @MOLECULE COCXUN 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.8396 -3.3864 13.4172 C.2 1 COCX 0.3494 2 C2 -8.4824 -3.8075 12.9716 C.2 1 COCX -0.1356 3 C3 -7.6460 -4.4968 13.7505 C.2 1 COCX -0.1356 4 C4 -7.9904 -4.9102 15.1391 C.2 1 COCX 0.3494 5 C5 -9.7420 -4.8589 16.9207 C.2 1 COCX -0.1500 6 C6 -11.0007 -4.4960 17.4018 C.2 1 COCX -0.1500 7 C7 -11.8722 -3.7778 16.5903 C.2 1 COCX -0.1500 8 C8 -11.4852 -3.4224 15.2975 C.2 1 COCX -0.1500 9 C9 -10.2191 -3.7833 14.8035 C.2 1 COCX 0.0862 10 C10 -9.3428 -4.5055 15.6196 C.2 1 COCX 0.0862 11 C11 -10.3891 -2.3448 11.4622 C.1 1 COCX 0.6631 12 C12 -6.0041 -5.9583 15.5454 C.1 1 COCX 0.6631 13 N1 -10.0984 -2.0343 10.3846 N.1 1 COCX -0.5571 14 N2 -10.6956 -2.7173 12.7090 N.2 1 COCX -0.5560 15 N3 -4.9526 -6.2748 15.1763 N.1 1 COCX -0.5571 16 N4 -7.2229 -5.5790 15.9427 N.2 1 COCX -0.5560 17 H2 -8.1641 -3.5398 11.9687 H 1 COCX 0.1500 18 H3 -6.6708 -4.7703 13.3592 H 1 COCX 0.1500 19 H5 -9.0778 -5.4209 17.5750 H 1 COCX 0.1500 20 H6 -11.2988 -4.7749 18.4102 H 1 COCX 0.1500 21 H7 -12.8543 -3.4932 16.9618 H 1 COCX 0.1500 22 H8 -12.1850 -2.8603 14.6816 H 1 COCX 0.1500 @BOND 1 1 14 2 2 1 9 1 3 1 2 1 4 2 17 1 5 2 3 2 6 3 18 1 7 3 4 1 8 4 16 2 9 4 10 1 10 5 19 1 11 5 10 1 12 5 6 2 13 6 20 1 14 6 7 1 15 7 21 1 16 7 8 2 17 8 22 1 18 8 9 1 19 9 10 2 20 11 14 1 21 11 13 3 22 12 16 1 23 12 15 3 @SUBSTRUCTURE 1 COCX 1 @COMMENT COMMENT N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE @MOLECULE COGDEH 23 26 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.8470 -5.9114 17.7786 N.2 1 COGD -0.3381 2 N2 -8.8310 -6.1660 18.6722 N.2 1 COGD 0.0000 3 N3 -7.6633 -5.7390 18.2096 N.2 1 COGD -0.4180 4 N4 -7.9344 -5.2077 17.0121 N.3 1 COGD 0.7716 5 N5 -6.9825 -4.6603 16.2223 N.2 1 COGD -0.6520 6 N6 -9.8253 -4.8474 15.5837 N.2 1 COGD -0.5760 7 C1 -9.2901 -5.3148 16.7444 C.2 1 COGD 0.3125 8 C2 -7.4796 -4.2082 15.1072 C.2 1 COGD 0.4356 9 C3 -8.9721 -4.3017 14.7621 C.2 1 COGD 0.3638 10 C4 -6.5856 -3.5736 14.1160 C.2 1 COGD -0.1356 11 C5 -7.0602 -3.0982 12.9606 C.2 1 COGD -0.1784 12 C6 -8.4769 -3.1719 12.6020 C.2 1 COGD 0.0284 13 C7 -9.4192 -3.7515 13.4617 C.2 1 COGD 0.0862 14 C8 -8.9081 -2.6537 11.3737 C.2 1 COGD -0.1500 15 C9 -10.2565 -2.7142 11.0124 C.2 1 COGD -0.1500 16 C10 -11.1868 -3.2923 11.8733 C.2 1 COGD -0.1500 17 C11 -10.7714 -3.8118 13.0987 C.2 1 COGD -0.1500 18 H4 -5.5329 -3.5131 14.3707 H 1 COGD 0.1500 19 H5 -6.3790 -2.6363 12.2504 H 1 COGD 0.1500 20 H8 -8.2021 -2.1969 10.6829 H 1 COGD 0.1500 21 H9 -10.5814 -2.3091 10.0564 H 1 COGD 0.1500 22 H10 -12.2363 -3.3389 11.5911 H 1 COGD 0.1500 23 H11 -11.5071 -4.2611 13.7632 H 1 COGD 0.1500 @BOND 1 1 7 2 2 1 2 1 3 2 3 2 4 3 4 1 5 4 7 am 6 4 5 1 7 5 8 2 8 6 9 2 9 6 7 am 10 8 10 1 11 8 9 1 12 9 13 1 13 10 18 1 14 10 11 2 15 11 19 1 16 11 12 1 17 12 14 1 18 12 13 2 19 13 17 1 20 14 20 1 21 14 15 2 22 15 21 1 23 15 16 1 24 16 22 1 25 16 17 2 26 17 23 1 @SUBSTRUCTURE 1 COGD 1 @COMMENT COMMENT NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE @MOLECULE COGYAY 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -7.5022 -1.0292 11.6230 CL 1 COGH -0.1230 2 N1 -10.0706 -3.6881 12.7757 N.2 1 COGH -0.7068 3 N2 -8.9954 -3.8133 13.6091 N.3 1 COGH 0.8590 4 N3 -7.9605 -2.9597 13.3761 N.2 1 COGH -0.7068 5 C4 -8.4106 -2.2584 12.3376 C.2 1 COGH 0.4118 6 C5 -9.6843 -2.6945 11.9713 C.2 1 COGH 0.1388 7 C6 -8.9595 -4.7739 14.6534 C.2 1 COGH -0.0230 8 C7 -7.8341 -4.8669 15.4852 C.2 1 COGH -0.1500 9 C8 -7.8030 -5.8134 16.5114 C.2 1 COGH -0.1500 10 C9 -8.8887 -6.6661 16.7104 C.2 1 COGH -0.1500 11 C10 -10.0097 -6.5767 15.8852 C.2 1 COGH -0.1500 12 C11 -10.0492 -5.6331 14.8566 C.2 1 COGH -0.1500 13 H1 -10.3345 -2.3490 11.1805 H 1 COGH 0.1500 14 H2 -6.9762 -4.2113 15.3474 H 1 COGH 0.1500 15 H3 -6.9305 -5.8853 17.1563 H 1 COGH 0.1500 16 H4 -8.8611 -7.4019 17.5104 H 1 COGH 0.1500 17 H5 -10.8545 -7.2428 16.0427 H 1 COGH 0.1500 18 H6 -10.9334 -5.5800 14.2242 H 1 COGH 0.1500 @BOND 1 1 5 1 2 2 3 1 3 2 6 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 13 1 9 7 8 2 10 7 12 1 11 8 9 1 12 8 14 1 13 9 10 2 14 9 15 1 15 10 11 1 16 10 16 1 17 11 12 2 18 11 17 1 19 12 18 1 @SUBSTRUCTURE 1 COGH 1 @COMMENT COMMENT 2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE @MOLECULE COHKOZ 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.2992 -2.2928 14.0617 S.3 1 UNCH 0.1807 2 O9 -10.6583 -4.0781 15.9912 O.3 1 UNCH -0.4300 3 N2 -8.1078 -2.1634 12.8931 N.2 1 UNCH -0.5095 4 N4 -7.9944 -4.4165 13.6068 N.2 1 UNCH -0.5653 5 N7 -5.6033 -3.7707 11.1208 N.1 1 UNCH -0.5571 6 N11 -9.4309 -6.0008 15.5360 N.2 1 UNCH -0.8500 7 C3 -7.5452 -3.3714 12.8033 C.2 1 UNCH 0.5350 8 C5 -8.9751 -3.9464 14.3588 C.2 1 UNCH 0.2931 9 C6 -6.4722 -3.5858 11.8714 C.1 1 UNCH 0.5381 10 C8 -9.6871 -4.7517 15.3223 C.2 1 UNCH 0.6850 11 C10 -11.3924 -4.8369 16.9586 C.3 1 UNCH 0.2800 12 H11 -8.6595 -6.2799 14.9115 H 1 UNCH 0.4000 13 H101 -12.1328 -4.1731 17.4138 H 1 UNCH 0.0000 14 H102 -11.9217 -5.6644 16.4761 H 1 UNCH 0.0000 15 H103 -10.7260 -5.2018 17.7463 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 8 1 3 2 10 1 4 2 11 1 5 3 7 2 6 4 7 am 7 4 8 2 8 5 9 3 9 6 10 2 10 6 12 1 11 7 9 1 12 8 10 1 13 11 13 1 14 11 14 1 15 11 15 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE @MOLECULE COJFIQ 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.8081 -5.5748 13.6429 N.2 1 COJF -0.1790 2 C2 -7.6263 -6.0940 14.0128 C.2 1 COJF 0.5210 3 N3 -6.7090 -5.4675 14.7809 N.2 1 COJF -0.5790 4 C4 -7.1238 -4.2140 15.1317 C.2 1 COJF 0.6190 5 C5 -8.3326 -3.6245 14.7774 C.2 1 COJF 0.3090 6 C6 -9.2558 -4.3477 13.9913 C.2 1 COJF 0.5020 7 N6 -10.4844 -3.9580 13.4726 N.3 1 COJF -0.8382 8 N7 -8.2996 -2.3641 15.3687 N.2 1 COJF -0.7000 9 C8 -7.1435 -2.1887 16.0331 C.2 1 COJF 0.6500 10 N9 -6.4382 -3.3124 15.8866 N.3 1 COJF -0.7000 11 C10 -11.6397 -4.7211 13.9795 C.3 1 COJF 0.3691 12 C11 -10.7542 -2.5226 13.3282 C.3 1 COJF 0.3691 13 H1 -9.4065 -6.1141 13.0153 H 1 COJF 0.4570 14 H7 -9.0291 -1.6527 15.3375 H 1 COJF 0.4500 15 H8 -6.8453 -1.3027 16.5857 H 1 COJF 0.1500 16 H9 -5.5138 -3.4808 16.2811 H 1 COJF 0.4500 17 H10 -11.8105 -4.5057 15.0403 H 1 COJF 0.0000 18 H11 -12.5443 -4.4548 13.4221 H 1 COJF 0.0000 19 H12 -11.4915 -5.7994 13.8580 H 1 COJF 0.0000 20 H13 -9.9064 -2.0067 12.8642 H 1 COJF 0.0000 21 H14 -11.6201 -2.3695 12.6748 H 1 COJF 0.0000 22 H15 -10.9742 -2.0614 14.2968 H 1 COJF 0.0000 23 H2 -7.3865 -7.0932 13.6538 H 1 COJF 0.1500 @BOND 1 1 13 1 2 1 6 2 3 1 2 am 4 2 23 1 5 2 3 2 6 3 4 1 7 4 10 1 8 4 5 2 9 5 8 1 10 5 6 1 11 6 7 am 12 7 12 1 13 7 11 1 14 8 14 1 15 8 9 2 16 9 15 1 17 9 10 am 18 10 16 1 19 11 19 1 20 11 18 1 21 11 17 1 22 12 22 1 23 12 21 1 24 12 20 1 @SUBSTRUCTURE 1 COJF 1 @COMMENT COMMENT N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE @MOLECULE COKDEL 25 24 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.4142 -2.5749 12.8727 S.2 1 COKD 0.3585 2 O1 -8.0402 -2.5799 12.2715 O.2 1 COKD -0.5000 3 O2 -9.4315 -3.6972 14.0286 O.3 1 COKD -0.3320 4 C1 -10.4886 -3.5430 11.7847 C.3 1 COKD 0.1935 5 C2 -8.5569 -3.4558 15.1377 C.3 1 COKD 0.4800 6 C3 -9.3302 -2.7803 16.2046 C.1 1 COKD -0.2000 7 C4 -9.9596 -2.2226 17.0626 C.1 1 COKD -0.1770 8 C5 -7.9479 -4.8170 15.6045 C.3 1 COKD 0.0000 9 C6 -7.1461 -5.4355 14.4379 C.3 1 COKD 0.0000 10 C7 -6.9829 -4.6075 16.7881 C.3 1 COKD 0.0000 11 C8 -9.0389 -5.8266 16.0148 C.3 1 COKD 0.0000 12 H2 -7.7237 -2.7996 14.8469 H 1 COKD 0.0000 13 H4 -10.5180 -1.7284 17.8241 H 1 COKD 0.1770 14 H11 -11.4662 -3.6650 12.2571 H 1 COKD 0.0000 15 H12 -10.6051 -3.0061 10.8405 H 1 COKD 0.0000 16 H13 -10.0394 -4.5211 11.5956 H 1 COKD 0.0000 17 H61 -6.6619 -6.3706 14.7421 H 1 COKD 0.0000 18 H62 -7.7894 -5.6648 13.5813 H 1 COKD 0.0000 19 H63 -6.3610 -4.7525 14.0943 H 1 COKD 0.0000 20 H71 -7.5046 -4.2422 17.6789 H 1 COKD 0.0000 21 H72 -6.4890 -5.5461 17.0649 H 1 COKD 0.0000 22 H73 -6.2002 -3.8836 16.5351 H 1 COKD 0.0000 23 H81 -9.7368 -6.0217 15.1933 H 1 COKD 0.0000 24 H82 -8.5954 -6.7870 16.3026 H 1 COKD 0.0000 25 H83 -9.6197 -5.4689 16.8714 H 1 COKD 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 4 15 1 7 4 16 1 8 5 6 1 9 5 8 1 10 5 12 1 11 6 7 3 12 7 13 1 13 8 9 1 14 8 10 1 15 8 11 1 16 9 17 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 @SUBSTRUCTURE 1 COKD 1 @COMMENT COMMENT (3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE @MOLECULE COKROJ 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 -11.7755 -6.9576 14.0971 H 1 CHGB 0.1500 2 H2 -10.0564 -7.5763 10.7657 H 1 CHGB 0.0000 3 H3 -9.5396 -8.9517 11.7613 H 1 CHGB 0.0000 4 H4 -11.2448 -8.4728 11.7259 H 1 CHGB 0.0000 5 H5 -6.8322 -3.7730 15.0166 H 1 CHGB 0.1500 6 H6 -6.1318 -1.8760 13.5944 H 1 CHGB 0.1500 7 H7 -9.9046 0.0674 14.3418 H 1 CHGB 0.1500 8 H8 -10.5932 -1.8368 15.7655 H 1 CHGB 0.1500 9 H9 -6.5644 0.4208 12.9832 H 1 CHGB 0.4000 10 H10 -8.0357 1.1907 13.2876 H 1 CHGB 0.4000 11 O1 -8.7343 -6.6509 12.9391 O.3 1 CHGB -0.0191 12 N1 -8.6709 -5.8276 14.0458 N.2 1 CHGB -0.4097 13 C1 -9.8803 -5.8711 14.6169 C.2 1 CHGB -0.0172 14 C2 -10.7441 -6.7224 13.8853 C.2 1 CHGB -0.1500 15 C3 -9.9786 -7.1860 12.8464 C.2 1 CHGB -0.0400 16 C4 -10.2180 -8.0942 11.7161 C.3 1 CHGB 0.1800 17 N2 -10.2726 -5.1939 15.7479 N.3 1 CHGB -0.2341 18 C5 -8.7456 -2.9055 15.4818 C.2 1 CHGB -0.0090 19 C6 -7.4876 -2.9166 14.8831 C.2 1 CHGB -0.1500 20 C7 -7.0973 -1.8359 14.0881 C.2 1 CHGB -0.1500 21 C8 -7.9310 -0.7216 13.9383 C.2 1 CHGB 0.1000 22 C9 -9.2112 -0.7513 14.5038 C.2 1 CHGB -0.1500 23 C10 -9.6138 -1.8288 15.2969 C.2 1 CHGB -0.1500 24 N3 -7.5705 0.3178 13.0638 N.3 1 CHGB -0.9000 25 O2 -9.9077 -3.5366 17.6514 O.2 1 CHGB -0.6500 26 O3 -7.9901 -4.8830 16.9665 O.2 1 CHGB -0.6500 27 S1 -9.2582 -4.2738 16.5615 S.1 1 CHGB 0.8491 @BOND 1 1 14 1 2 2 16 1 3 3 16 1 4 4 16 1 5 5 19 1 6 6 20 1 7 7 22 1 8 8 23 1 9 9 24 1 10 10 24 1 11 11 15 1 12 11 12 1 13 12 13 2 14 13 17 am 15 13 14 1 16 14 15 2 17 15 16 1 18 17 27 1 19 18 27 1 20 18 23 1 21 18 19 2 22 19 20 1 23 20 21 2 24 21 24 1 25 21 22 1 26 22 23 2 27 25 27 2 28 26 27 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE @MOLECULE COLZUY 44 46 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -10.1443 -5.9215 13.9723 P 1 COLZ 0.0551 2 C1 -7.4708 -6.3066 15.5891 C.3 1 COLZ 0.0000 3 C2 -7.4608 -6.3720 14.0562 C.3 1 COLZ 0.2700 4 N1 -8.5694 -5.6359 13.4687 N.3 1 COLZ -0.6510 5 C3 -8.2971 -4.9471 12.2099 C.3 1 COLZ 0.2700 6 C4 -7.3664 -3.6979 12.2907 C.3 1 COLZ 0.2700 7 N2 -9.9927 -5.9932 15.6572 N.3 1 COLZ -0.6510 8 C5 -8.8219 -6.6832 16.2085 C.3 1 COLZ 0.2700 9 C6 -10.3750 -7.6834 13.5363 C.3 1 COLZ 0.1669 10 N2B -7.7757 -2.4998 13.0527 N.3 1 COLZ -0.6510 11 C4B -10.4020 -4.7952 16.4191 C.3 1 COLZ 0.2700 12 P1B -7.6241 -2.5715 14.7376 P 1 COLZ 0.0551 13 C5B -8.9465 -1.8098 12.5014 C.3 1 COLZ 0.2700 14 C3B -9.4713 -3.5459 16.5000 C.3 1 COLZ 0.2700 15 N1B -9.1990 -2.8571 15.2412 N.3 1 COLZ -0.6510 16 C6B -7.3934 -0.8097 15.1736 C.3 1 COLZ 0.1669 17 C1B -10.2976 -2.1864 13.1208 C.3 1 COLZ 0.0000 18 C2B -10.3076 -2.1210 14.6537 C.3 1 COLZ 0.2700 19 H1 -6.7033 -6.9890 15.9748 H 1 COLZ 0.0000 20 H2 -7.1744 -5.3082 15.9199 H 1 COLZ 0.0000 21 H3 -6.4939 -5.9797 13.7202 H 1 COLZ 0.0000 22 H4 -7.4811 -7.4187 13.7277 H 1 COLZ 0.0000 23 H5 -7.8412 -5.6635 11.5124 H 1 COLZ 0.0000 24 H6 -9.2249 -4.6379 11.7116 H 1 COLZ 0.0000 25 H7 -6.3723 -4.0174 12.6328 H 1 COLZ 0.0000 26 H8 -7.1849 -3.3758 11.2553 H 1 COLZ 0.0000 27 H9 -8.9655 -7.7647 16.0832 H 1 COLZ 0.0000 28 H10 -8.7660 -6.5437 17.2960 H 1 COLZ 0.0000 29 H11 -9.6048 -8.3476 13.9362 H 1 COLZ 0.0000 30 H12 -11.3416 -8.0375 13.9085 H 1 COLZ 0.0000 31 H13 -10.3806 -7.8022 12.4480 H 1 COLZ 0.0000 32 H14 -11.3961 -4.4757 16.0770 H 1 COLZ 0.0000 33 H15 -10.5835 -5.1173 17.4545 H 1 COLZ 0.0000 34 H16 -8.8029 -0.7283 12.6267 H 1 COLZ 0.0000 35 H17 -9.0024 -1.9493 11.4139 H 1 COLZ 0.0000 36 H18 -9.9272 -2.8295 17.1974 H 1 COLZ 0.0000 37 H19 -8.5435 -3.8551 16.9983 H 1 COLZ 0.0000 38 H20 -8.1635 -0.1454 14.7737 H 1 COLZ 0.0000 39 H21 -7.3878 -0.6908 16.2618 H 1 COLZ 0.0000 40 H22 -6.4268 -0.4555 14.8014 H 1 COLZ 0.0000 41 H23 -11.0650 -1.5040 12.7351 H 1 COLZ 0.0000 42 H24 -10.5940 -3.1848 12.7900 H 1 COLZ 0.0000 43 H25 -11.2745 -2.5134 14.9897 H 1 COLZ 0.0000 44 H26 -10.2873 -1.0743 14.9821 H 1 COLZ 0.0000 @BOND 1 1 9 1 2 1 7 1 3 1 4 1 4 2 20 1 5 2 19 1 6 2 8 1 7 2 3 1 8 3 22 1 9 3 21 1 10 3 4 1 11 4 5 1 12 5 24 1 13 5 23 1 14 5 6 1 15 6 26 1 16 6 25 1 17 6 10 1 18 7 11 1 19 7 8 1 20 8 28 1 21 8 27 1 22 9 31 1 23 9 30 1 24 9 29 1 25 10 13 1 26 10 12 1 27 11 33 1 28 11 32 1 29 11 14 1 30 12 16 1 31 12 15 1 32 13 35 1 33 13 34 1 34 13 17 1 35 14 37 1 36 14 36 1 37 14 15 1 38 15 18 1 39 16 40 1 40 16 39 1 41 16 38 1 42 17 42 1 43 17 41 1 44 17 18 1 45 18 44 1 46 18 43 1 @SUBSTRUCTURE 1 COLZ 1 @COMMENT COMMENT N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE @MOLECULE COMDIR 23 25 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -6.0409 -6.1219 12.2892 BR 1 UNCH -0.1100 2 BR2 -8.6569 -1.8387 15.5228 BR 1 UNCH -0.2300 3 O1 -9.5091 -2.3850 12.4427 O.2 1 UNCH -0.5700 4 O2 -7.5248 -6.7012 14.9028 O.2 1 UNCH -0.5700 5 C1 -8.9646 -3.2321 13.1503 C.2 1 UNCH 0.4946 6 C2 -7.8898 -4.0407 12.5510 C.2 1 UNCH -0.1356 7 C3 -7.3788 -5.1245 13.1394 C.2 1 UNCH 0.1244 8 C4 -7.8684 -5.6031 14.4632 C.2 1 UNCH 0.4946 9 C5 -8.7664 -4.7135 15.2900 C.3 1 UNCH 0.0610 10 C6 -9.3283 -3.4481 14.6041 C.3 1 UNCH 0.2910 11 C7 -10.8585 -3.5792 14.8192 C.3 1 UNCH 0.1382 12 C8 -11.3516 -4.7339 13.9676 C.2 1 UNCH -0.2882 13 C9 -10.8542 -5.8586 14.5015 C.2 1 UNCH -0.2882 14 C10 -10.0570 -5.4610 15.7248 C.3 1 UNCH 0.1382 15 C11 -10.9266 -4.2851 16.1828 C.3 1 UNCH 0.0000 16 H2 -7.5583 -3.7103 11.5717 H 1 UNCH 0.1500 17 H7 -11.4586 -2.6707 14.7439 H 1 UNCH 0.0000 18 H10 -9.9290 -6.2539 16.4634 H 1 UNCH 0.0000 19 H5 -8.1923 -4.4555 16.1903 H 1 UNCH 0.0000 20 H8 -11.9548 -4.6467 13.0746 H 1 UNCH 0.1500 21 H9 -10.9812 -6.8667 14.1318 H 1 UNCH 0.1500 22 H11 -11.9444 -4.5796 16.4714 H 1 UNCH 0.0000 23 H11_ -10.4845 -3.7144 17.0059 H 1 UNCH 0.0000 @BOND 1 1 7 1 2 2 10 1 3 3 5 2 4 4 8 2 5 5 6 1 6 5 10 1 7 6 7 2 8 6 16 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 9 19 1 14 10 11 1 15 11 12 1 16 11 15 1 17 11 17 1 18 12 13 2 19 12 20 1 20 13 14 1 21 13 21 1 22 14 15 1 23 14 18 1 24 15 22 1 25 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE @MOLECULE COMKAQ 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.3319 -4.6906 13.6369 C.2 1 UNCH 0.6670 2 O1 -11.3782 -5.1670 14.0503 O.2 1 UNCH -0.5700 3 O2 -10.2486 -3.4430 13.0837 O.3 1 UNCH -0.4300 4 C2 -8.9346 -3.2196 12.5427 C.3 1 UNCH 0.2800 5 C3 -7.9734 -4.2387 13.1302 C.3 1 UNCH 0.0000 6 C4 -7.5239 -4.0323 14.5960 C.3 1 UNCH 0.0000 7 C5 -8.0954 -5.4316 14.9192 C.3 1 UNCH 0.1810 8 C6 -8.9317 -5.3308 13.6268 C.3 1 UNCH 0.0530 9 C7 -8.8105 -5.5422 16.1697 C.1 1 UNCH 0.3761 10 N1 -9.3517 -5.6261 17.1916 N.1 1 UNCH -0.5571 11 H1 -9.0035 -3.3229 11.4545 H 1 UNCH 0.0000 12 H2 -8.6267 -2.1947 12.7716 H 1 UNCH 0.0000 13 H3 -7.1775 -4.5826 12.4619 H 1 UNCH 0.0000 14 H4 -6.4432 -3.9321 14.7367 H 1 UNCH 0.0000 15 H5 -8.0185 -3.1973 15.1074 H 1 UNCH 0.0000 16 H6 -7.3232 -6.2091 14.8292 H 1 UNCH 0.0000 17 H7 -8.9171 -6.2461 13.0229 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 8 1 4 3 4 1 5 4 5 1 6 4 11 1 7 4 12 1 8 5 6 1 9 5 8 1 10 5 13 1 11 6 7 1 12 6 14 1 13 6 15 1 14 7 8 1 15 7 9 1 16 7 16 1 17 8 17 1 18 9 10 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI @MOLECULE COMWOQ 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -10.0346 -5.7925 13.8515 N.3 1 COMW 0.0332 2 C2 -10.8888 -5.1048 14.6725 C.2 1 COMW -0.3016 3 C3 -10.2710 -3.9263 15.0508 C.2 1 COMW -0.0860 4 C4 -7.9037 -3.0036 14.4163 C.2 1 COMW -0.1500 5 C5 -6.7548 -3.3024 13.6752 C.2 1 COMW -0.1500 6 C6 -6.6691 -4.4857 12.9465 C.2 1 COMW -0.1500 7 C7 -7.7242 -5.4025 12.9360 C.2 1 COMW -0.1500 8 C8 -8.8661 -5.0877 13.6829 C.2 1 COMW -0.1516 9 C9 -8.9844 -3.9105 14.4242 C.2 1 COMW 0.0000 10 C10 -10.8629 -2.9281 15.9224 C.2 1 COMW 0.5960 11 O11 -10.3120 -1.8834 16.2562 O.2 1 COMW -0.5700 12 H12 -10.2263 -6.6893 13.4259 H 1 COMW 0.2700 13 H13 -11.8607 -5.5138 14.9155 H 1 COMW 0.1500 14 H14 -7.9614 -2.0770 14.9823 H 1 COMW 0.1500 15 H15 -5.9239 -2.6013 13.6713 H 1 COMW 0.1500 16 H16 -5.7678 -4.7001 12.3767 H 1 COMW 0.1500 17 H17 -7.6526 -6.3233 12.3665 H 1 COMW 0.1500 18 H18 -11.8772 -3.1647 16.2863 H 1 COMW 0.0600 @BOND 1 1 12 1 2 1 8 1 3 1 2 1 4 2 13 1 5 2 3 2 6 3 10 1 7 3 9 1 8 4 14 1 9 4 9 1 10 4 5 2 11 5 15 1 12 5 6 1 13 6 16 1 14 6 7 2 15 7 17 1 16 7 8 1 17 8 9 2 18 10 18 1 19 10 11 2 @SUBSTRUCTURE 1 COMW 1 @COMMENT COMMENT 1H-INDOLE-3-CARBOXALDEHYDE @MOLECULE COMWUW 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8331 -2.3825 13.3404 N.3 1 COMW 0.0332 2 N11 -9.0178 -5.0036 16.8355 N.3 1 COMW -0.8100 3 C2 -8.2891 -2.3282 14.6296 C.2 1 COMW -0.3016 4 C3 -8.9785 -3.4975 14.8993 C.2 1 COMW -0.1810 5 C4 -9.4391 -5.5512 13.3413 C.2 1 COMW -0.1500 6 C5 -9.2163 -6.0436 12.0504 C.2 1 COMW -0.1500 7 C6 -8.5004 -5.2945 11.1200 C.2 1 COMW -0.1500 8 C7 -7.9852 -4.0375 11.4507 C.2 1 COMW -0.1500 9 C8 -8.2175 -3.5613 12.7469 C.2 1 COMW -0.1516 10 C9 -8.9338 -4.2847 13.7008 C.2 1 COMW 0.0000 11 C10 -9.6640 -3.8507 16.1856 C.3 1 COMW 0.4510 12 C12 -9.8527 -5.4842 17.9367 C.3 1 COMW 0.2700 13 C13 -7.6825 -4.6676 17.3346 C.3 1 COMW 0.2700 14 H14 -7.2948 -1.6616 12.8812 H 1 COMW 0.2700 15 H15 -8.0861 -1.4652 15.2491 H 1 COMW 0.1500 16 H16 -9.9881 -6.1444 14.0669 H 1 COMW 0.1500 17 H17 -9.6034 -7.0216 11.7768 H 1 COMW 0.1500 18 H18 -8.3359 -5.6941 10.1221 H 1 COMW 0.1500 19 H19 -7.4249 -3.4582 10.7246 H 1 COMW 0.1500 20 H20 -10.7060 -4.0962 15.9402 H 1 COMW 0.0000 21 H21 -9.6936 -2.9827 16.8574 H 1 COMW 0.0000 22 H22 -7.0031 -4.4026 16.5180 H 1 COMW 0.0000 23 H23 -7.2312 -5.5343 17.8316 H 1 COMW 0.0000 24 H24 -7.7052 -3.8381 18.0508 H 1 COMW 0.0000 25 H25 -9.4043 -6.3684 18.4036 H 1 COMW 0.0000 26 H26 -10.8371 -5.7940 17.5682 H 1 COMW 0.0000 27 H27 -9.9977 -4.7214 18.7104 H 1 COMW 0.0000 @BOND 1 1 14 1 2 1 9 1 3 1 3 1 4 2 13 1 5 2 12 1 6 2 11 1 7 3 15 1 8 3 4 2 9 4 11 1 10 4 10 1 11 5 16 1 12 5 10 1 13 5 6 2 14 6 17 1 15 6 7 1 16 7 18 1 17 7 8 2 18 8 19 1 19 8 9 1 20 9 10 2 21 11 21 1 22 11 20 1 23 12 27 1 24 12 26 1 25 12 25 1 26 13 24 1 27 13 23 1 28 13 22 1 @SUBSTRUCTURE 1 COMW 1 @COMMENT COMMENT N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE @MOLECULE CONBAI 36 38 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.1263 -5.5427 13.4816 N.3 1 UNCH -0.5851 2 C1 -9.3048 -5.1890 12.0779 C.3 1 UNCH 0.3001 3 C2 -10.2758 -5.8984 14.1778 C.2 1 UNCH 0.6900 4 O2 -11.3852 -5.7905 13.6544 O.2 1 UNCH -0.5700 5 N3 -10.1074 -6.3797 15.4740 N.3 1 UNCH -0.4201 6 C3 -11.3093 -6.7935 16.1817 C.3 1 UNCH 0.3001 7 C4 -8.8949 -6.5978 16.1477 C.2 1 UNCH 0.5770 8 O4 -8.8596 -7.2199 17.2185 O.2 1 UNCH -0.5700 9 C5 -7.6225 -6.0469 15.4698 C.3 1 UNCH 0.3510 10 F5 -6.5841 -6.8843 15.7509 F 1 UNCH -0.2980 11 C6 -7.7441 -5.7516 13.9642 C.3 1 UNCH 0.2250 12 N1_ -7.2131 -3.2582 13.4985 N.3 1 UNCH -0.5851 13 C1_ -6.4012 -2.9135 12.3393 C.3 1 UNCH 0.3001 14 C2_ -8.1407 -2.3229 13.9354 C.2 1 UNCH 0.6900 15 O2_ -8.3195 -1.2705 13.3219 O.2 1 UNCH -0.5700 16 N3_ -8.8486 -2.6362 15.0931 N.3 1 UNCH -0.4201 17 C3_ -9.9281 -1.7340 15.4597 C.3 1 UNCH 0.3001 18 C4_ -8.5031 -3.6119 16.0378 C.2 1 UNCH 0.5770 19 O4_ -9.1339 -3.7327 17.0970 O.2 1 UNCH -0.5700 20 C5_ -7.3052 -4.5290 15.6877 C.3 1 UNCH 0.3510 21 F5_ -6.3029 -4.2661 16.5680 F 1 UNCH -0.2980 22 C6_ -6.8693 -4.4961 14.2193 C.3 1 UNCH 0.2250 23 H11 -9.8925 -4.2683 12.0151 H 1 UNCH 0.0000 24 H12 -9.8445 -5.9929 11.5672 H 1 UNCH 0.0000 25 H13 -8.3388 -5.0445 11.5883 H 1 UNCH 0.0000 26 H31 -11.4450 -7.8686 16.0266 H 1 UNCH 0.0000 27 H32 -12.1967 -6.2672 15.8188 H 1 UNCH 0.0000 28 H33 -11.2119 -6.6005 17.2548 H 1 UNCH 0.0000 29 H6 -7.2418 -6.5033 13.3422 H 1 UNCH 0.0000 30 H14 -5.5965 -2.2480 12.6647 H 1 UNCH 0.0000 31 H15 -7.0071 -2.4036 11.5845 H 1 UNCH 0.0000 32 H16 -5.9773 -3.8199 11.8978 H 1 UNCH 0.0000 33 H34 -10.3728 -1.2652 14.5769 H 1 UNCH 0.0000 34 H35 -9.5204 -0.9551 16.1119 H 1 UNCH 0.0000 35 H36 -10.7155 -2.2705 15.9979 H 1 UNCH 0.0000 36 H6_ -5.7955 -4.7142 14.1218 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 am 3 1 11 1 4 2 23 1 5 2 24 1 6 2 25 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 7 am 11 6 26 1 12 6 27 1 13 6 28 1 14 7 8 2 15 7 9 1 16 9 10 1 17 9 11 1 18 9 20 1 19 11 22 1 20 11 29 1 21 12 13 1 22 12 14 am 23 12 22 1 24 13 30 1 25 13 31 1 26 13 32 1 27 14 15 2 28 14 16 am 29 16 17 1 30 16 18 am 31 17 33 1 32 17 34 1 33 17 35 1 34 18 19 2 35 18 20 1 36 20 21 1 37 20 22 1 38 22 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY @MOLECULE CONFAM 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.6283 -2.7626 15.5257 S.2 1 CONF -0.3800 2 C1 -8.3319 -4.1387 14.9376 C.2 1 CONF 0.5900 3 C2 -9.6475 -3.0339 13.2093 C.3 1 CONF 0.2800 4 O1 -9.2148 -4.2103 13.9168 O.3 1 CONF -0.4300 5 N1 -8.0779 -5.3666 15.4448 N.3 1 CONF -0.8000 6 H1 -8.8001 -2.5485 12.7164 H 1 CONF 0.0000 7 H2 -10.1676 -2.3487 13.8851 H 1 CONF 0.0000 8 H3 -10.3535 -3.3544 12.4379 H 1 CONF 0.0000 9 H4 -8.5331 -6.1775 15.0507 H 1 CONF 0.3700 10 H5 -7.4349 -5.4778 16.2162 H 1 CONF 0.3700 @BOND 1 1 2 2 2 2 5 1 3 2 4 1 4 3 8 1 5 3 7 1 6 3 6 1 7 3 4 1 8 5 10 1 9 5 9 1 @SUBSTRUCTURE 1 CONF 1 @COMMENT COMMENT O-METHYL-THIOCARBAMATE (AT -150 DEG.C) @MOLECULE CONLIA 27 27 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.6643 -3.7868 15.2998 N.3 1 CONL -1.0120 2 N2 -8.4570 -4.9679 13.5524 N.3 1 CONL -1.0120 3 C1 -10.6370 -4.7005 14.5537 C.3 1 CONL 0.5030 4 C2 -9.7394 -5.7376 13.8943 C.3 1 CONL 0.5030 5 C3 -8.4039 -3.7782 14.4792 C.3 1 CONL 1.0060 6 C5 -9.3905 -4.3145 16.7097 C.3 1 CONL 0.5030 7 C6 -10.2427 -2.3800 15.4333 C.3 1 CONL 0.5030 8 C7 -8.4896 -4.5028 12.0933 C.3 1 CONL 0.5030 9 C8 -7.2305 -5.8587 13.7304 C.3 1 CONL 0.5030 10 H1 -11.1507 -4.0971 13.7970 H 1 CONL 0.0000 11 H2 -11.3645 -5.1217 15.2537 H 1 CONL 0.0000 12 H3 -9.4782 -6.5322 14.6016 H 1 CONL 0.0000 13 H4 -10.1655 -6.1773 12.9875 H 1 CONL 0.0000 14 H5 -8.3611 -2.8584 13.8848 H 1 CONL 0.0000 15 H6 -7.5292 -3.8416 15.1366 H 1 CONL 0.0000 16 H9 -10.3377 -4.3431 17.2563 H 1 CONL 0.0000 17 H10 -8.6852 -3.6371 17.2003 H 1 CONL 0.0000 18 H11 -8.9638 -5.3181 16.6317 H 1 CONL 0.0000 19 H12 -9.5073 -1.7538 15.9469 H 1 CONL 0.0000 20 H13 -11.1704 -2.4448 16.0092 H 1 CONL 0.0000 21 H14 -10.4434 -1.9889 14.4313 H 1 CONL 0.0000 22 H15 -9.3764 -3.8785 11.9498 H 1 CONL 0.0000 23 H16 -8.5362 -5.3871 11.4510 H 1 CONL 0.0000 24 H17 -7.5785 -3.9307 11.8940 H 1 CONL 0.0000 25 H18 -7.1852 -6.1807 14.7750 H 1 CONL 0.0000 26 H19 -6.3413 -5.2762 13.4718 H 1 CONL 0.0000 27 H20 -7.3356 -6.7229 13.0682 H 1 CONL 0.0000 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 4 1 6 2 5 1 7 2 8 1 8 2 9 1 9 3 4 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 9 27 1 @SUBSTRUCTURE 1 CONL 1 @COMMENT COMMENT 1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH @MOLECULE CORDOC 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.5146 -2.8636 12.6363 S.1 1 CORD 1.0896 2 CL1 -7.4354 -0.8477 13.0733 CL 1 CORD -0.2900 3 C1 -9.3762 -2.1504 11.0111 C.3 1 CORD 0.1052 4 C2 -7.9674 -2.5082 13.4631 C.3 1 CORD 0.4562 5 C3 -8.1279 -2.6723 14.9598 C.2 1 CORD 0.4228 6 C4 -8.4391 -4.0170 15.5250 C.2 1 CORD 0.0862 7 C5 -7.9836 -5.2039 14.9405 C.2 1 CORD -0.1500 8 C6 -8.2969 -6.4340 15.5258 C.2 1 CORD -0.1500 9 C7 -9.0523 -6.4835 16.6967 C.2 1 CORD -0.1500 10 C8 -9.4948 -5.3039 17.2910 C.2 1 CORD -0.1500 11 C9 -9.1861 -4.0734 16.7100 C.2 1 CORD -0.1500 12 O1 -9.5731 -4.3011 12.4247 O.2 1 CORD -0.6500 13 O2 -10.6051 -2.1862 13.3115 O.2 1 CORD -0.6500 14 O3 -7.9792 -1.7511 15.7649 O.2 1 CORD -0.5700 15 H11 -9.4206 -1.0628 11.0777 H 1 CORD 0.0000 16 H12 -10.2215 -2.5075 10.4178 H 1 CORD 0.0000 17 H13 -8.4424 -2.4848 10.5552 H 1 CORD 0.0000 18 H21 -7.1970 -3.1765 13.0740 H 1 CORD 0.0000 19 H51 -7.3841 -5.2114 14.0360 H 1 CORD 0.1500 20 H61 -7.9527 -7.3579 15.0664 H 1 CORD 0.1500 21 H71 -9.2958 -7.4429 17.1471 H 1 CORD 0.1500 22 H81 -10.0811 -5.3402 18.2060 H 1 CORD 0.1500 23 H91 -9.5359 -3.1574 17.1840 H 1 CORD 0.1500 @BOND 1 1 3 1 2 1 4 1 3 1 12 2 4 1 13 2 5 2 4 1 6 3 15 1 7 3 16 1 8 3 17 1 9 4 5 1 10 4 18 1 11 5 6 1 12 5 14 2 13 6 7 2 14 6 11 1 15 7 8 1 16 7 19 1 17 8 9 2 18 8 20 1 19 9 10 1 20 9 21 1 21 10 11 2 22 10 22 1 23 11 23 1 @SUBSTRUCTURE 1 CORD 1 @COMMENT COMMENT 2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE @MOLECULE CORWUB10 8 7 1 0 0 SMALL USER_CHARGES @ATOM 1 S13 -9.0005 -2.6310 13.2990 S.2 1 CORW -0.7500 2 S23 -11.0948 -4.1948 14.7416 S.3 1 CORW -0.7500 3 C13 -9.4865 -3.9382 14.2560 C.2 1 CORW 0.7960 4 N13 -8.6773 -4.8833 14.7194 N.3 1 CORW -0.7260 5 C23 -7.3374 -4.9633 14.5084 C.2 1 CORW 0.5700 6 O13 -6.6536 -5.8732 14.9734 O.2 1 CORW -0.5700 7 H13 -9.0556 -5.6277 15.2844 H 1 CORW 0.3700 8 H23 -6.8835 -4.1714 13.8972 H 1 CORW 0.0600 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 7 1 5 4 5 am 6 5 8 1 7 5 6 2 @SUBSTRUCTURE 1 CORW 1 @COMMENT COMMENT POTASSIUM N-FORMYL-DITHIOCARBAMATE @MOLECULE COSFAR 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.6779 -6.1310 12.8376 S.3 1 UNCH -0.2425 2 O1 -5.4159 -4.9290 13.4900 O.2 1 UNCH -0.5700 3 N1 -7.4076 -4.0009 14.2955 N.3 1 UNCH -0.4771 4 C1 -10.4469 -5.7531 13.3236 C.2 1 UNCH -0.1500 5 C2 -11.4490 -4.9945 13.9315 C.2 1 UNCH -0.1500 6 C3 -11.1211 -3.8623 14.6916 C.2 1 UNCH -0.1500 7 C4 -9.7873 -3.4740 14.8537 C.2 1 UNCH -0.1500 8 C5 -8.7964 -4.2336 14.2460 C.2 1 UNCH 0.1170 9 C6 -9.1290 -5.3589 13.4911 C.2 1 UNCH 0.1015 10 C7 -6.6322 -4.9156 13.5975 C.2 1 UNCH 0.7710 11 C8 -6.8285 -2.8953 15.0168 C.3 1 UNCH 0.3001 12 H1 -10.6976 -6.6299 12.7348 H 1 UNCH 0.1500 13 H2 -12.4915 -5.2833 13.8151 H 1 UNCH 0.1500 14 H3 -11.9135 -3.2813 15.1592 H 1 UNCH 0.1500 15 H4 -9.5529 -2.5956 15.4449 H 1 UNCH 0.1500 16 H11 -7.2100 -1.9551 14.6074 H 1 UNCH 0.0000 17 H22 -7.0914 -2.9753 16.0759 H 1 UNCH 0.0000 18 H33 -5.7384 -2.8978 14.9271 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 1 10 1 3 2 10 2 4 3 8 1 5 3 10 am 6 3 11 1 7 4 5 2 8 4 9 1 9 4 12 1 10 5 6 1 11 5 13 1 12 6 7 2 13 6 14 1 14 7 8 1 15 7 15 1 16 8 9 2 17 11 16 1 18 11 17 1 19 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-2(3H)-BENZOTHIAZOLONE @MOLECULE COSSEI 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.3118 -6.0396 15.8364 S.2 1 CHGB -0.7500 2 S2 -10.9511 -4.0620 18.0481 S.3 1 CHGB -0.7500 3 C1 -10.7381 -4.5712 16.4406 C.2 1 CHGB 0.7960 4 N1 -10.0893 -3.6614 15.7160 N.3 1 CHGB -0.9661 5 C2 -9.5491 -3.8465 14.3757 C.3 1 CHGB 0.3001 6 H1 -9.7532 -2.8390 16.1970 H 1 CHGB 0.3700 7 H21 -9.3899 -2.8359 13.9837 H 1 CHGB 0.0000 8 H22 -10.3028 -4.3000 13.7226 H 1 CHGB 0.0000 9 C2A -8.2189 -4.6209 14.3343 C.3 1 CHGB 0.3001 10 N1A -7.6787 -4.8060 12.9940 N.3 1 CHGB -0.9661 11 H21A -8.3781 -5.6315 14.7263 H 1 CHGB 0.0000 12 H22A -7.4652 -4.1674 14.9874 H 1 CHGB 0.0000 13 C1A -7.0299 -3.8962 12.2694 C.2 1 CHGB 0.7960 14 H1A -8.0148 -5.6284 12.5130 H 1 CHGB 0.3700 15 S1A -6.4562 -2.4278 12.8736 S.2 1 CHGB -0.7500 16 S2A -6.8169 -4.4054 10.6619 S.3 1 CHGB -0.7500 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 1 6 5 9 1 7 5 8 1 8 5 7 1 9 9 12 1 10 9 11 1 11 9 10 1 12 10 14 1 13 10 13 1 14 13 16 1 15 13 15 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE @MOLECULE COSWIQ 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.6891 -4.1628 14.9279 N.2 1 COSW -0.6210 2 C2 -9.9662 -4.1709 15.0839 C.2 1 COSW 0.5856 3 C3 -10.9406 -3.0855 15.3261 C.2 1 COSW -0.1356 4 C4 -11.1339 -2.0929 14.4443 C.2 1 COSW -0.1500 5 C5 -10.4168 -1.9016 13.1918 C.2 1 COSW 0.0650 6 C6 -9.0742 -1.8324 13.0979 C.2 1 COSW -0.1500 7 C7 -8.1411 -1.9307 14.2033 C.2 1 COSW -0.1500 8 C8 -8.0093 -2.9766 15.0417 C.2 1 COSW 0.1710 9 O9 -10.6950 -5.3205 15.0468 O.3 1 COSW -0.4300 10 C10 -9.9599 -6.5219 14.7902 C.3 1 COSW 0.2800 11 C11 -11.2080 -1.6888 12.0180 C.1 1 COSW 0.4921 12 N12 -11.8494 -1.5003 11.0692 N.1 1 COSW -0.5571 13 C13 -7.0049 -2.9352 16.0988 C.2 1 COSW -0.1500 14 C14 -6.7505 -3.9115 16.9821 C.2 1 COSW -0.3000 15 H3 -11.5509 -3.1827 16.2158 H 1 COSW 0.1500 16 H4 -11.9236 -1.3709 14.6475 H 1 COSW 0.1500 17 H6 -8.6079 -1.6238 12.1351 H 1 COSW 0.1500 18 H7 -7.4891 -1.0662 14.3119 H 1 COSW 0.1500 19 H101 -10.6702 -7.3531 14.7731 H 1 COSW 0.0000 20 H102 -9.2339 -6.7045 15.5885 H 1 COSW 0.0000 21 H103 -9.4667 -6.4695 13.8146 H 1 COSW 0.0000 22 H13 -6.4128 -2.0251 16.1717 H 1 COSW 0.1500 23 H1 -7.2938 -4.8512 16.9705 H 1 COSW 0.1500 24 H2 -5.9793 -3.7905 17.7352 H 1 COSW 0.1500 @BOND 1 1 8 1 2 1 2 2 3 2 9 1 4 2 3 1 5 3 15 1 6 3 4 2 7 4 16 1 8 4 5 1 9 5 11 1 10 5 6 2 11 6 17 1 12 6 7 1 13 7 18 1 14 7 8 2 15 8 13 1 16 9 10 1 17 10 21 1 18 10 20 1 19 10 19 1 20 11 12 3 21 13 22 1 22 13 14 2 23 14 24 1 24 14 23 1 @SUBSTRUCTURE 1 COSW 1 @COMMENT COMMENT 5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE @MOLECULE COTMON 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.2413 -4.9357 17.6085 N.3 1 UNCH -0.7290 2 N2 -7.4607 -3.5685 17.3342 N.3 1 UNCH -0.4210 3 C3 -8.0826 -3.1469 16.1608 C.2 1 UNCH 0.5000 4 N4 -8.4273 -4.2111 15.3613 N.3 1 UNCH -0.5470 5 C5 -9.0550 -4.3498 14.1119 C.2 1 UNCH 0.1170 6 C6 -9.2160 -5.6641 13.6447 C.2 1 UNCH -0.1500 7 C7 -9.8271 -5.9247 12.4140 C.2 1 UNCH -0.1500 8 C8 -10.2844 -4.8672 11.6368 C.2 1 UNCH 0.1770 9 C9 -10.1336 -3.5585 12.0834 C.2 1 UNCH -0.1500 10 C10 -9.5205 -3.3021 13.3176 C.2 1 UNCH -0.1500 11 CL1 -11.0371 -5.1775 10.1223 CL 1 UNCH -0.1770 12 S1 -8.2848 -1.5088 15.9515 S.2 1 UNCH -0.3800 13 H11 -7.6912 -5.1558 18.5023 H 1 UNCH 0.3600 14 H21 -6.2373 -5.0708 17.7624 H 1 UNCH 0.3600 15 H2 -7.1711 -2.8395 17.9870 H 1 UNCH 0.3700 16 H4 -8.1397 -5.0688 15.8279 H 1 UNCH 0.3700 17 H6 -8.8656 -6.5068 14.2364 H 1 UNCH 0.1500 18 H7 -9.9404 -6.9501 12.0736 H 1 UNCH 0.1500 19 H9 -10.4888 -2.7263 11.4810 H 1 UNCH 0.1500 20 H10 -9.4302 -2.2656 13.6141 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 3 1 5 2 15 1 6 3 4 1 7 3 12 2 8 4 5 1 9 4 16 1 10 5 6 2 11 5 10 1 12 6 7 1 13 6 17 1 14 7 8 2 15 7 18 1 16 8 9 1 17 8 11 1 18 9 10 2 19 9 19 1 20 10 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT @MOLECULE COTPEG 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.1160 0.6908 9.6405 O.2 1 CHGB -0.9000 2 O2 0.9445 2.4104 10.6840 O.3 1 CHGB -0.9000 3 O3 -0.9089 -0.1660 12.0973 O.2 1 CHGB -0.5700 4 O4 0.7478 2.7972 15.8180 O.2 1 CHGB -0.5700 5 O5 -0.4010 1.2263 16.8905 O.3 1 CHGB -0.6500 6 C1 0.2368 1.3526 10.6658 C.2 1 CHGB 0.9470 7 C2 -0.2198 0.8543 12.0435 C.2 1 CHGB 0.3620 8 C3 0.2018 1.6443 13.2603 C.3 1 CHGB 0.0610 9 C4 -0.3359 1.0116 14.5367 C.3 1 CHGB 0.0610 10 C5 0.0736 1.7838 15.7560 C.2 1 CHGB 0.6590 11 H5 -0.0624 1.8236 17.5882 H 1 CHGB 0.5000 12 H31 1.2966 1.6803 13.2906 H 1 CHGB 0.0000 13 H32 -0.1761 2.6679 13.1597 H 1 CHGB 0.0000 14 H41 -1.4310 0.9768 14.5055 H 1 CHGB 0.0000 15 H42 0.0434 -0.0120 14.6365 H 1 CHGB 0.0000 @BOND 1 1 6 2 2 2 6 1 3 3 7 2 4 4 10 2 5 5 10 1 6 5 11 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 12 1 11 8 13 1 12 9 10 1 13 9 14 1 14 9 15 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM HYDROGEN ALPHA-KETOGLUTARATE @MOLECULE COTRIM 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O11 -8.0525 -4.7451 8.6962 O.3 1 COTR -0.7500 2 O21 -10.6218 -3.5928 14.2765 O.3 1 COTR -0.6330 3 N11 -8.3634 -4.5724 9.9114 N.2 1 COTR 0.5710 4 N21 -9.4321 -3.9831 14.0195 N.2 1 COTR 0.8680 5 N31 -8.5254 -4.2151 14.8847 N.2 1 COTR -0.3860 6 C21 -9.6324 -4.1511 10.2675 C.2 1 COTR -0.0605 7 C31 -9.9895 -3.9565 11.6028 C.2 1 COTR -0.1500 8 C41 -9.0477 -4.1908 12.6112 C.2 1 COTR -0.0280 9 C51 -7.7606 -4.6172 12.2645 C.2 1 COTR -0.1500 10 C61 -7.4398 -4.8011 10.9179 C.2 1 COTR -0.0605 11 C71 -8.8510 -4.0293 16.2372 C.2 1 COTR 0.1790 12 C81 -8.6218 -2.7963 16.8569 C.2 1 COTR -0.1500 13 C91 -8.9071 -2.6222 18.2128 C.2 1 COTR -0.1500 14 C101 -9.4130 -3.6848 18.9600 C.2 1 COTR -0.1500 15 C111 -9.6306 -4.9214 18.3544 C.2 1 COTR -0.1500 16 C121 -9.3449 -5.0940 16.9985 C.2 1 COTR -0.1500 17 H21 -10.2865 -3.9973 9.4226 H 1 COTR 0.1500 18 H31 -10.9986 -3.6243 11.8401 H 1 COTR 0.1500 19 H51 -6.9980 -4.8109 13.0151 H 1 COTR 0.1500 20 H61 -6.4786 -5.1263 10.5487 H 1 COTR 0.1500 21 H81 -8.2247 -1.9641 16.2821 H 1 COTR 0.1500 22 H91 -8.7356 -1.6581 18.6848 H 1 COTR 0.1500 23 H101 -9.6378 -3.5490 20.0152 H 1 COTR 0.1500 24 H111 -10.0236 -5.7508 18.9369 H 1 COTR 0.1500 25 H121 -9.5142 -6.0618 16.5345 H 1 COTR 0.1500 @BOND 1 1 3 1 2 2 4 1 3 3 10 2 4 3 6 1 5 4 8 1 6 4 5 2 7 5 11 1 8 6 17 1 9 6 7 2 10 7 18 1 11 7 8 1 12 8 9 2 13 9 19 1 14 9 10 1 15 10 20 1 16 11 16 1 17 11 12 2 18 12 21 1 19 12 13 1 20 13 22 1 21 13 14 2 22 14 23 1 23 14 15 1 24 15 24 1 25 15 16 2 26 16 25 1 @SUBSTRUCTURE 1 COTR 1 @COMMENT COMMENT 4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE @MOLECULE COVHUQ 17 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.9633 -2.6554 19.0299 C.3 1 UNCH 0.2300 2 C3 -8.9967 -3.9952 16.8763 C.2 1 UNCH 0.8520 3 O3 -10.0207 -4.6417 17.0475 O.2 1 UNCH -0.5700 4 S2 -8.5521 -2.6403 17.9049 S.3 1 UNCH -0.3710 5 S4 -7.8253 -4.3196 15.6047 S.3 1 UNCH -0.1410 6 S5 -8.8523 -5.5898 14.3586 S.3 1 UNCH 0.0000 7 H11 -9.8489 -1.8504 19.7608 H 1 UNCH 0.0000 8 H12 -10.8954 -2.4934 18.4817 H 1 UNCH 0.0000 9 H13 -10.0169 -3.6053 19.5689 H 1 UNCH 0.0000 10 S4B -9.9155 -4.3612 13.1013 S.3 1 UNCH -0.1410 11 C3B -8.7539 -4.0146 11.8266 C.2 1 UNCH 0.8520 12 O3B -7.7115 -4.6328 11.6611 O.2 1 UNCH -0.5700 13 S2B -9.2374 -2.6826 10.7858 S.3 1 UNCH -0.3710 14 C1B -7.8262 -2.6670 9.6608 C.3 1 UNCH 0.2300 15 H11B -7.9638 -1.8723 8.9226 H 1 UNCH 0.0000 16 H12B -6.8992 -2.4730 10.2074 H 1 UNCH 0.0000 17 H13B -7.7450 -3.6198 9.1304 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 1 7 2 5 1 8 5 6 1 9 6 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 14 17 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C) @MOLECULE COVMAB 32 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N2 -8.1665 -3.0748 13.2311 N.2 1 UNCH -0.6960 2 C1 -8.2264 -4.0658 14.0432 C.2 1 UNCH 0.3900 3 C3 -6.8605 -2.7562 12.6239 C.3 1 UNCH 0.2460 4 C4 -6.3575 -3.9247 11.7674 C.3 1 UNCH 0.0000 5 C5 -5.8375 -2.3724 13.7001 C.3 1 UNCH 0.0000 6 C6 -7.1022 -1.5414 11.7132 C.3 1 UNCH 0.0000 7 H11 -7.3865 -4.7151 14.3388 H 1 UNCH 0.0600 8 H41 -6.1242 -4.8052 12.3754 H 1 UNCH 0.0000 9 H42 -5.4454 -3.6516 11.2250 H 1 UNCH 0.0000 10 H43 -7.1110 -4.2265 11.0310 H 1 UNCH 0.0000 11 H51 -6.2208 -1.5691 14.3396 H 1 UNCH 0.0000 12 H52 -5.5928 -3.2188 14.3505 H 1 UNCH 0.0000 13 H53 -4.9010 -2.0267 13.2481 H 1 UNCH 0.0000 14 H61 -6.1799 -1.2269 11.2125 H 1 UNCH 0.0000 15 H62 -7.4831 -0.6881 12.2865 H 1 UNCH 0.0000 16 H63 -7.8454 -1.7694 10.9402 H 1 UNCH 0.0000 17 C1B -9.5416 -4.4016 14.6668 C.2 1 UNCH 0.3900 18 N2B -9.6015 -5.3926 15.4788 N.2 1 UNCH -0.6960 19 H11B -10.3815 -3.7522 14.3712 H 1 UNCH 0.0600 20 C3B -10.9075 -5.7112 16.0861 C.3 1 UNCH 0.2460 21 C4B -11.4105 -4.5427 16.9426 C.3 1 UNCH 0.0000 22 C5B -11.9305 -6.0950 15.0099 C.3 1 UNCH 0.0000 23 C6B -10.6658 -6.9260 16.9967 C.3 1 UNCH 0.0000 24 H41B -11.6438 -3.6622 16.3346 H 1 UNCH 0.0000 25 H42B -12.3226 -4.8158 17.4850 H 1 UNCH 0.0000 26 H43B -10.6570 -4.2409 17.6790 H 1 UNCH 0.0000 27 H51B -11.5472 -6.8983 14.3704 H 1 UNCH 0.0000 28 H52B -12.1752 -5.2486 14.3595 H 1 UNCH 0.0000 29 H53B -12.8670 -6.4407 15.4618 H 1 UNCH 0.0000 30 H61B -11.5881 -7.2405 17.4975 H 1 UNCH 0.0000 31 H62B -10.2849 -7.7793 16.4235 H 1 UNCH 0.0000 32 H63B -9.9226 -6.6980 17.7698 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 1 3 2 7 1 4 2 17 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 17 18 2 18 17 19 1 19 18 20 1 20 20 21 1 21 20 22 1 22 20 23 1 23 21 24 1 24 21 25 1 25 21 26 1 26 22 27 1 27 22 28 1 28 22 29 1 29 23 30 1 30 23 31 1 31 23 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K) @MOLECULE COVXIU 33 34 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.8158 -4.0415 17.6460 C.2 1 COVX 0.1000 2 C2 -9.7901 -3.1938 17.2145 C.2 1 COVX -0.1500 3 C3 -9.7495 -2.7343 15.8954 C.2 1 COVX -0.1500 4 C4 -10.7149 -3.1701 14.9869 C.2 1 COVX -0.0090 5 C5 -11.7186 -4.0540 15.3889 C.2 1 COVX -0.1500 6 C6 -11.7478 -4.5049 16.7112 C.2 1 COVX -0.1500 7 N7 -10.7812 -4.5878 18.9345 N.3 1 COVX -0.9000 8 S8 -10.6979 -2.5767 13.3134 S.1 1 COVX 1.4470 9 O9 -12.0766 -2.2783 12.9746 O.2 1 COVX -0.6500 10 O10 -9.6835 -1.5528 13.1755 O.2 1 COVX -0.6500 11 N11 -10.2897 -3.9118 12.4164 N.3 1 COVX -0.7570 12 C12 -8.9437 -4.2448 12.3394 C.2 1 COVX 0.8190 13 N13 -8.5932 -4.7506 11.1537 N.2 1 COVX -0.6200 14 C14 -7.3356 -5.2277 11.0668 C.2 1 COVX 0.1665 15 C15 -6.4720 -5.2383 12.1469 C.2 1 COVX -0.1500 16 C16 -6.9626 -4.7387 13.3388 C.2 1 COVX 0.1665 17 N17 -8.2137 -4.2552 13.4539 N.2 1 COVX -0.6200 18 C18 -6.8927 -5.7687 9.7407 C.3 1 COVX 0.1435 19 C19 -6.1059 -4.7306 14.5684 C.3 1 COVX 0.1435 20 H2 -9.0118 -2.8808 17.9054 H 1 COVX 0.1500 21 H3 -8.9544 -2.0623 15.5814 H 1 COVX 0.1500 22 H5 -12.4675 -4.4013 14.6816 H 1 COVX 0.1500 23 H6 -12.5105 -5.2202 17.0080 H 1 COVX 0.1500 24 H71 -10.3155 -3.9972 19.6165 H 1 COVX 0.4000 25 H72 -11.6836 -4.9162 19.2640 H 1 COVX 0.4000 26 H11 -10.7674 -3.9697 11.5256 H 1 COVX 0.4200 27 H15 -5.4644 -5.6274 12.0660 H 1 COVX 0.1500 28 H181 -7.6895 -5.6753 8.9958 H 1 COVX 0.0000 29 H182 -6.6338 -6.8281 9.8320 H 1 COVX 0.0000 30 H183 -6.0211 -5.2149 9.3781 H 1 COVX 0.0000 31 H191 -5.8208 -5.7525 14.8372 H 1 COVX 0.0000 32 H192 -6.6436 -4.2927 15.4157 H 1 COVX 0.0000 33 H193 -5.2021 -4.1380 14.3961 H 1 COVX 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 20 1 6 3 4 2 7 3 21 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 22 1 12 6 23 1 13 7 24 1 14 7 25 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 am 19 11 26 1 20 12 13 2 21 12 17 am 22 13 14 1 23 14 15 2 24 14 18 1 25 15 16 1 26 15 27 1 27 16 17 2 28 16 19 1 29 18 28 1 30 18 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @SUBSTRUCTURE 1 COVX 1 @COMMENT COMMENT N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV @MOLECULE COWTIR 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -6.8484 -5.8109 14.4133 P 1 UNCH 1.1712 2 O1 -6.1732 -4.5857 13.5935 O.3 1 UNCH -0.7712 3 O2 -6.6922 -7.0578 13.6075 O.3 1 UNCH -0.9500 4 O3 -6.3880 -5.6282 15.8428 O.3 1 UNCH -0.9500 5 O12 -7.9155 -2.6917 13.6066 O.3 1 UNCH -0.5325 6 N1 -8.7816 -4.3569 15.7970 N.3 1 UNCH -0.9060 7 C1 -8.6926 -5.2646 14.5582 C.3 1 UNCH 0.6465 8 C2 -10.0374 -4.3320 16.5612 C.3 1 UNCH 0.5030 9 C3 -10.0420 -3.0719 17.4188 C.3 1 UNCH 0.0000 10 C4 -10.1450 -5.5806 17.4274 C.3 1 UNCH 0.0000 11 C11 -9.2983 -4.6241 13.3368 C.2 1 UNCH -0.1435 12 C12 -8.9023 -3.3482 12.9246 C.2 1 UNCH 0.0825 13 C13 -9.4930 -2.7114 11.8408 C.2 1 UNCH -0.1500 14 C14 -10.4874 -3.3713 11.1226 C.2 1 UNCH -0.1500 15 C15 -10.8813 -4.6568 11.4959 C.2 1 UNCH -0.1500 16 C16 -10.2916 -5.2815 12.5982 C.2 1 UNCH -0.1500 17 H1 -5.2343 -4.8457 13.4741 H 1 UNCH 0.5000 18 H2 -9.2082 -6.1928 14.8251 H 1 UNCH 0.0000 19 H3 -8.4730 -3.4321 15.4620 H 1 UNCH 0.4500 20 H4 -7.9505 -4.6990 16.3456 H 1 UNCH 0.4500 21 H5 -10.8639 -4.2859 15.8440 H 1 UNCH 0.0000 22 H6 -10.9679 -3.0032 17.9996 H 1 UNCH 0.0000 23 H7 -9.9738 -2.1734 16.7956 H 1 UNCH 0.0000 24 H8 -9.2010 -3.0604 18.1211 H 1 UNCH 0.0000 25 H9 -11.0582 -5.5503 18.0316 H 1 UNCH 0.0000 26 H10 -10.1865 -6.4907 16.8214 H 1 UNCH 0.0000 27 H11 -9.2938 -5.6695 18.1116 H 1 UNCH 0.0000 28 H12 -7.0864 -3.2092 13.4271 H 1 UNCH 0.4500 29 H13 -9.1727 -1.7160 11.5466 H 1 UNCH 0.1500 30 H14 -10.9467 -2.8897 10.2628 H 1 UNCH 0.1500 31 H15 -11.6454 -5.1763 10.9217 H 1 UNCH 0.1500 32 H16 -10.6097 -6.2883 12.8638 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 7 1 5 2 17 1 6 5 12 1 7 5 28 1 8 6 7 1 9 6 8 1 10 6 19 1 11 6 20 1 12 7 11 1 13 7 18 1 14 8 9 1 15 8 10 1 16 8 21 1 17 9 22 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 12 2 24 11 16 1 25 12 13 1 26 13 14 2 27 13 29 1 28 14 15 1 29 14 30 1 30 15 16 2 31 15 31 1 32 16 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE @MOLECULE COXBAS 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -9.0816 -4.9316 14.0833 P 1 COXB 1.2424 2 S1 -7.1441 -3.6364 15.9660 S.3 1 COXB -0.4600 3 S2 -8.8178 -1.1620 16.1611 S.3 1 COXB -0.4600 4 S3 -8.0466 -2.1911 13.4517 S.3 1 COXB -0.4600 5 O1 -10.3871 -4.5386 14.7148 O.2 1 COXB -0.7000 6 O2 -9.2213 -5.1837 12.4893 O.3 1 COXB -0.5512 7 O3 -8.5645 -6.3715 14.6117 O.3 1 COXB -0.5512 8 C1 -7.7189 -3.7745 14.2591 C.3 1 COXB 0.4600 9 C2 -8.5659 -2.8448 16.7477 C.3 1 COXB 0.4600 10 C3 -9.3689 -1.5306 14.4880 C.3 1 COXB 0.4600 11 C4 -10.3738 -5.8791 12.0531 C.3 1 COXB 0.2800 12 C5 -7.3890 -6.9470 14.0788 C.3 1 COXB 0.2800 13 H1 -6.8778 -4.1996 13.7039 H 1 COXB 0.0000 14 H21 -8.3411 -2.7792 17.8168 H 1 COXB 0.0000 15 H22 -9.4748 -3.4422 16.6687 H 1 COXB 0.0000 16 H32 -10.2593 -2.1597 14.4852 H 1 COXB 0.0000 17 H41 -10.2645 -6.1048 10.9894 H 1 COXB 0.0000 18 H42 -11.2603 -5.2551 12.1931 H 1 COXB 0.0000 19 H43 -10.4858 -6.8168 12.6043 H 1 COXB 0.0000 20 H51 -7.3924 -8.0162 14.3056 H 1 COXB 0.0000 21 H52 -6.5089 -6.4962 14.5430 H 1 COXB 0.0000 22 H53 -7.3415 -6.8211 12.9944 H 1 COXB 0.0000 23 H2 -9.6736 -0.5805 14.0383 H 1 COXB 0.0000 @BOND 1 1 8 1 2 1 7 1 3 1 6 1 4 1 5 2 5 2 9 1 6 2 8 1 7 3 10 1 8 3 9 1 9 4 10 1 10 4 8 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 15 1 15 9 14 1 16 10 23 1 17 10 16 1 18 11 19 1 19 11 18 1 20 11 17 1 21 12 22 1 22 12 21 1 23 12 20 1 @SUBSTRUCTURE 1 COXB 1 @COMMENT COMMENT 2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE @MOLECULE COXZEU 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.6966 -6.0052 13.0219 S.3 1 COXZ -0.3710 2 S2 -6.6464 -5.9781 15.1873 S.2 1 COXZ -0.3800 3 N1 -8.5594 -4.0917 14.9105 N.2 1 COXZ -0.6610 4 N2 -7.4023 -2.7284 13.3142 N.3 1 COXZ -0.8500 5 N3 -8.7779 -1.8201 14.7890 N.3 1 COXZ -0.8500 6 C1 -8.2414 -2.9799 14.3454 C.2 1 COXZ 0.5500 7 C2 -7.9730 -5.2447 14.4544 C.2 1 COXZ 0.7320 8 C3 -10.4375 -5.8864 13.4878 C.3 1 COXZ 0.2300 9 H1 -10.6031 -6.3257 14.4753 H 1 COXZ 0.0000 10 H2 -11.0413 -6.4347 12.7596 H 1 COXZ 0.0000 11 H3 -10.7689 -4.8447 13.4918 H 1 COXZ 0.0000 12 H4 -7.1324 -3.5347 12.7601 H 1 COXZ 0.4000 13 H5 -8.0839 -1.0879 14.8903 H 1 COXZ 0.4000 14 H6 -7.7253 -1.9753 12.7164 H 1 COXZ 0.4000 15 H7 -9.2631 -1.9658 15.6700 H 1 COXZ 0.4000 @BOND 1 1 8 1 2 1 7 1 3 2 7 2 4 3 7 1 5 3 6 2 6 4 14 1 7 4 12 1 8 4 6 am 9 5 15 1 10 5 13 1 11 5 6 am 12 8 11 1 13 8 10 1 14 8 9 1 @SUBSTRUCTURE 1 COXZ 1 @COMMENT COMMENT TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER @MOLECULE COYMOS 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.2993 -7.2391 15.0374 O.2 1 COYK -0.5700 2 O2 -11.3692 -7.2079 13.0262 O.2 1 COYK -0.5700 3 N1 -7.6642 -6.2966 13.0768 N.3 1 COYK -0.8000 4 N2 -11.1488 -5.1613 12.0754 N.3 1 COYK -0.8000 5 N3 -9.7851 -4.2222 14.3239 N.3 1 COYK -0.4380 6 C1 -8.5514 -6.4896 14.1009 C.2 1 COYK 0.6300 7 C2 -10.8323 -6.1083 13.0132 C.2 1 COYK 0.6300 8 C3 -10.3621 -5.1148 15.3212 C.3 1 COYK -0.0310 9 C4 -9.8176 -5.7013 14.0361 C.3 1 COYK 0.1690 10 C5 -8.5670 -3.5400 14.5730 C.2 1 COYK 0.1000 11 C6 -8.3306 -2.3883 13.8030 C.2 1 COYK -0.1500 12 C7 -7.1646 -1.6340 13.9574 C.2 1 COYK -0.1500 13 C8 -6.2112 -2.0168 14.8946 C.2 1 COYK -0.1500 14 C9 -6.4289 -3.1474 15.6766 C.2 1 COYK -0.1500 15 C10 -7.5988 -3.8997 15.5202 C.2 1 COYK -0.1500 16 H11 -6.7470 -6.7081 13.1860 H 1 COYK 0.3700 17 H21 -7.7611 -5.5097 12.4493 H 1 COYK 0.3700 18 H12 -10.9026 -4.1973 12.2664 H 1 COYK 0.3700 19 H22 -11.9556 -5.3488 11.4955 H 1 COYK 0.3700 20 H13 -11.4339 -5.0049 15.4265 H 1 COYK 0.1000 21 H23 -9.8244 -5.2679 16.2450 H 1 COYK 0.1000 22 H6 -9.0703 -2.0683 13.0726 H 1 COYK 0.1500 23 H7 -7.0066 -0.7465 13.3503 H 1 COYK 0.1500 24 H8 -5.3035 -1.4324 15.0215 H 1 COYK 0.1500 25 H9 -5.6897 -3.4480 16.4154 H 1 COYK 0.1500 26 H10 -7.7201 -4.7720 16.1566 H 1 COYK 0.1500 @BOND 1 1 6 2 2 2 7 2 3 3 6 am 4 3 16 1 5 3 17 1 6 4 7 am 7 4 18 1 8 4 19 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 9 1 13 7 9 1 14 8 9 1 15 8 20 1 16 8 21 1 17 10 11 2 18 10 15 1 19 11 12 1 20 11 22 1 21 12 13 2 22 12 23 1 23 13 14 1 24 13 24 1 25 14 15 2 26 14 25 1 27 15 26 1 @SUBSTRUCTURE 1 COYK 1 @COMMENT COMMENT 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) @MOLECULE COYNAF 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N2 -7.2187 -1.6103 15.1818 N.3 1 UNCH -0.7290 2 N1 -7.8880 -2.7932 14.8402 N.3 1 UNCH -0.1110 3 O1 -9.7191 -2.6666 16.3067 O.2 1 UNCH -0.5700 4 O2 -6.3365 -3.7240 13.3414 O.2 1 UNCH -0.5700 5 C1 -9.0698 -3.1917 15.4213 C.2 1 UNCH 0.5438 6 C2 -9.4068 -4.4673 14.7856 C.2 1 UNCH 0.0862 7 C3 -10.4977 -5.2934 14.9739 C.2 1 UNCH -0.1500 8 C4 -10.5430 -6.4724 14.2228 C.2 1 UNCH -0.1500 9 C5 -9.5101 -6.7952 13.3174 C.2 1 UNCH -0.1500 10 C6 -8.4128 -5.9451 13.1462 C.2 1 UNCH -0.1500 11 C7 -8.3911 -4.7847 13.8953 C.2 1 UNCH 0.0862 12 C8 -7.3908 -3.7165 13.9494 C.2 1 UNCH 0.5438 13 H5 -6.2149 -1.7925 15.1118 H 1 UNCH 0.3600 14 H6 -7.4175 -1.4165 16.1660 H 1 UNCH 0.3600 15 H1 -11.2843 -5.0355 15.6759 H 1 UNCH 0.1500 16 H2 -11.3855 -7.1526 14.3379 H 1 UNCH 0.1500 17 H3 -9.5695 -7.7203 12.7459 H 1 UNCH 0.1500 18 H4 -7.6104 -6.1839 12.4553 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 5 am 5 2 12 am 6 3 5 2 7 4 12 2 8 5 6 1 9 6 7 2 10 6 11 1 11 7 8 1 12 7 15 1 13 8 9 2 14 8 16 1 15 9 10 1 16 9 17 1 17 10 11 2 18 10 18 1 19 11 12 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-AMINOPHTHALIMIDE @MOLECULE COYVIV 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 S11 -10.0967 -4.9462 16.7055 S.3 1 UNCH -0.0800 2 C21 -10.7713 -3.3661 16.7481 C.2 1 UNCH 0.4621 3 N31 -10.0089 -2.4472 16.1975 N.2 1 UNCH -0.3381 4 N41 -8.8349 -2.9667 15.6967 N.2 1 UNCH -0.3381 5 C51 -8.7544 -4.2693 15.8776 C.2 1 UNCH 0.3251 6 C61 -7.6535 -5.1045 15.4045 C.2 1 UNCH 0.0530 7 C71 -6.8352 -5.7562 16.3451 C.2 1 UNCH -0.1500 8 C81 -5.7436 -6.5268 15.9365 C.2 1 UNCH -0.1500 9 C91 -5.4485 -6.6571 14.5823 C.2 1 UNCH -0.1500 10 C101 -6.2439 -6.0181 13.6324 C.2 1 UNCH -0.1500 11 C111 -7.3381 -5.2393 14.0407 C.2 1 UNCH -0.0090 12 N121 -11.9800 -3.1298 17.2953 N.3 1 UNCH -0.8840 13 S131 -8.3627 -4.5017 12.7813 S.1 1 UNCH 1.4470 14 O141 -9.7376 -4.8018 13.1126 O.2 1 UNCH -0.6500 15 O151 -7.8096 -4.8664 11.4940 O.2 1 UNCH -0.6500 16 N161 -8.1221 -2.8528 12.9860 N.3 1 UNCH -0.9137 17 C171 -6.7780 -2.3109 12.8231 C.3 1 UNCH 0.3557 18 H1 -12.6307 -3.9071 17.3117 H 1 UNCH 0.4000 19 H2 -12.4144 -2.2592 17.0053 H 1 UNCH 0.4000 20 H3 -7.0346 -5.6583 17.4116 H 1 UNCH 0.1500 21 H4 -5.1217 -7.0238 16.6781 H 1 UNCH 0.1500 22 H5 -4.6012 -7.2611 14.2646 H 1 UNCH 0.1500 23 H6 -6.0088 -6.1406 12.5763 H 1 UNCH 0.1500 24 H7 -8.6729 -2.4737 13.7668 H 1 UNCH 0.4200 25 H8 -6.2891 -2.7068 11.9296 H 1 UNCH 0.0000 26 H9 -6.1690 -2.5213 13.7060 H 1 UNCH 0.0000 27 H10 -6.8472 -1.2247 12.7130 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 12 am 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 2 9 6 11 1 10 7 8 1 11 7 20 1 12 8 9 2 13 8 21 1 14 9 10 1 15 9 22 1 16 10 11 2 17 10 23 1 18 11 13 1 19 12 18 1 20 12 19 1 21 13 14 2 22 13 15 2 23 13 16 1 24 16 17 1 25 16 24 1 26 17 25 1 27 17 26 1 28 17 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI @MOLECULE CUBTUO 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -10.6191 -2.8339 13.7075 N.2 1 CUBT -0.7000 2 N2 -12.6178 -2.1111 13.8978 N.3 1 CUBT -0.7000 3 C1 -8.8833 -4.4704 15.3274 C.2 1 CUBT -0.1435 4 C2 -8.6192 -5.5726 14.4741 C.2 1 CUBT -0.1435 5 C3 -7.2973 -5.7862 14.0154 C.2 1 CUBT -0.1435 6 C4 -6.2841 -4.8801 14.3654 C.2 1 CUBT -0.1500 7 C5 -6.5531 -3.7888 15.1831 C.2 1 CUBT -0.1500 8 C6 -7.8409 -3.5870 15.6645 C.2 1 CUBT -0.1500 9 C7 -10.2682 -4.1628 15.8588 C.3 1 CUBT 0.3115 10 C8 -11.0747 -3.3196 14.9334 C.2 1 CUBT 0.1820 11 C9 -11.5527 -2.1085 13.0925 C.2 1 CUBT 0.6500 12 C10 -12.3610 -2.8437 15.0361 C.2 1 CUBT 0.2000 13 C11 -9.7130 -6.5527 14.1200 C.3 1 CUBT 0.1435 14 C12 -6.9283 -6.9644 13.1499 C.3 1 CUBT 0.1435 15 H1 -5.2643 -5.0325 14.0138 H 1 CUBT 0.1500 16 H2 -5.7508 -3.1074 15.4579 H 1 CUBT 0.1500 17 H3 -9.6861 -3.0169 13.3349 H 1 CUBT 0.4500 18 H4 -11.4648 -1.6157 12.1312 H 1 CUBT 0.1500 19 H5 -13.4925 -1.6337 13.6892 H 1 CUBT 0.4500 20 H6 -13.1364 -2.9310 15.7780 H 1 CUBT 0.1500 21 H7 -10.8153 -5.0872 16.0744 H 1 CUBT 0.0000 22 H8 -10.1882 -3.6337 16.8169 H 1 CUBT 0.0000 23 H9 -10.6637 -6.0413 13.9429 H 1 CUBT 0.0000 24 H10 -9.4999 -7.0976 13.1962 H 1 CUBT 0.0000 25 H11 -9.8391 -7.2763 14.9313 H 1 CUBT 0.0000 26 H12 -7.2546 -7.8995 13.6163 H 1 CUBT 0.0000 27 H13 -7.3860 -6.8641 12.1608 H 1 CUBT 0.0000 28 H14 -5.8444 -7.0374 13.0092 H 1 CUBT 0.0000 29 H15 -8.0209 -2.7347 16.3181 H 1 CUBT 0.1500 @BOND 1 1 10 1 2 1 11 2 3 1 17 1 4 2 11 am 5 2 12 1 6 2 19 1 7 3 4 2 8 3 8 1 9 3 9 1 10 4 5 1 11 4 13 1 12 5 6 2 13 5 14 1 14 6 7 1 15 6 15 1 16 7 8 2 17 7 16 1 18 8 29 1 19 9 10 1 20 9 21 1 21 9 22 1 22 10 12 2 23 11 18 1 24 12 20 1 25 13 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 CUBT 1 @COMMENT COMMENT 4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA @MOLECULE CUCDAF 27 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.7839 -3.1845 11.6432 O.3 1 CUCD -0.6800 2 O2 -6.3716 -3.0543 13.4209 O.3 1 CUCD -0.2960 3 O3 -6.6777 -4.8767 16.3435 O.2 1 CUCD -0.5700 4 C1 -8.5001 -4.1246 12.6767 C.3 1 CUCD 0.5185 5 C2 -6.9972 -4.1733 12.7749 C.3 1 CUCD -0.0470 6 C3 -6.3252 -4.3315 14.0971 C.3 1 CUCD 0.0480 7 C4 -7.1495 -4.4178 15.3120 C.2 1 CUCD 0.4838 8 C5 -9.1890 -3.6509 16.4484 C.2 1 CUCD -0.1500 9 C6 -10.4788 -3.1416 16.4581 C.2 1 CUCD -0.1500 10 C7 -11.1335 -2.9109 15.2534 C.2 1 CUCD -0.1500 11 C8 -10.5229 -3.2026 14.0163 C.2 1 CUCD -0.1435 12 C9 -9.1965 -3.7197 13.9862 C.2 1 CUCD -0.1435 13 C10 -8.5492 -3.9277 15.2312 C.2 1 CUCD 0.0862 14 C11 -9.0002 -5.5063 12.2280 C.3 1 CUCD 0.0000 15 C12 -11.3279 -2.8932 12.7775 C.3 1 CUCD 0.1435 16 H2 -6.5155 -4.5582 11.8854 H 1 CUCD 0.1000 17 H3 -5.3692 -4.8391 14.1298 H 1 CUCD 0.1000 18 H5 -8.6742 -3.8196 17.3928 H 1 CUCD 0.1500 19 H6 -10.9711 -2.9171 17.4009 H 1 CUCD 0.1500 20 H7 -12.1422 -2.5003 15.2828 H 1 CUCD 0.1500 21 H101 -8.4657 -2.3232 11.9710 H 1 CUCD 0.4000 22 H111 -10.0843 -5.5305 12.0835 H 1 CUCD 0.0000 23 H112 -8.5565 -5.7871 11.2652 H 1 CUCD 0.0000 24 H113 -8.7423 -6.2831 12.9571 H 1 CUCD 0.0000 25 H121 -10.9658 -1.9701 12.3146 H 1 CUCD 0.0000 26 H122 -11.2951 -3.7104 12.0545 H 1 CUCD 0.0000 27 H123 -12.3868 -2.7458 13.0193 H 1 CUCD 0.0000 @BOND 1 1 21 1 2 1 4 1 3 2 6 1 4 2 5 1 5 3 7 2 6 4 14 1 7 4 12 1 8 4 5 1 9 5 16 1 10 5 6 1 11 6 17 1 12 6 7 1 13 7 13 1 14 8 18 1 15 8 13 1 16 8 9 2 17 9 19 1 18 9 10 1 19 10 20 1 20 10 11 2 21 11 15 1 22 11 12 1 23 12 13 2 24 14 24 1 25 14 23 1 26 14 22 1 27 15 27 1 28 15 26 1 29 15 25 1 @SUBSTRUCTURE 1 CUCD 1 @COMMENT COMMENT 4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N @MOLECULE CUCHOX 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O2 -7.2906 -6.5785 14.6543 O.3 1 UNCH -0.6800 2 C10 -10.4237 -2.3170 12.5584 C.3 1 UNCH 0.0610 3 O3 -7.9036 -2.4068 14.6100 O.2 1 UNCH -0.5700 4 C2 -9.9230 -5.3344 12.6592 C.2 1 UNCH 0.5090 5 O4 -11.3915 -2.7537 14.7114 O.2 1 UNCH -0.5700 6 C1 -10.0047 -4.4735 13.8697 C.3 1 UNCH 0.0000 7 C3 -8.6632 -6.1598 12.6744 C.3 1 UNCH 0.0610 8 C7 -8.0775 -3.4254 15.2674 C.2 1 UNCH 0.5090 9 C4 -7.7914 -5.5529 13.7976 C.3 1 UNCH 0.3750 10 C5 -8.6856 -4.6262 14.6187 C.3 1 UNCH -0.0950 11 C9 -10.6720 -3.1364 13.7935 C.2 1 UNCH 0.5090 12 C6 -9.9691 -5.1807 15.2172 C.3 1 UNCH -0.2000 13 C11 -6.5793 -4.8439 13.1904 C.3 1 UNCH 0.0000 14 O1 -10.7991 -5.3858 11.8121 O.2 1 UNCH -0.5700 15 C8 -7.7112 -3.5557 16.7164 C.3 1 UNCH 0.0610 16 H2 -8.0205 -7.1567 14.9333 H 1 UNCH 0.4000 17 H61 -10.4158 -4.6738 16.0687 H 1 UNCH 0.1000 18 H62 -10.1427 -6.2506 15.2401 H 1 UNCH 0.1000 19 H31 -8.9305 -7.2014 12.8800 H 1 UNCH 0.0000 20 H32 -8.1845 -6.1003 11.6922 H 1 UNCH 0.0000 21 H111 -5.9131 -4.4562 13.9695 H 1 UNCH 0.0000 22 H112 -5.9771 -5.5445 12.6001 H 1 UNCH 0.0000 23 H113 -6.8766 -4.0123 12.5430 H 1 UNCH 0.0000 24 H101 -10.4912 -1.2552 12.8111 H 1 UNCH 0.0000 25 H102 -11.1737 -2.5598 11.8021 H 1 UNCH 0.0000 26 H103 -9.4228 -2.5090 12.1631 H 1 UNCH 0.0000 27 H81 -6.9100 -2.8500 16.9521 H 1 UNCH 0.0000 28 H82 -7.3509 -4.5661 16.9268 H 1 UNCH 0.0000 29 H83 -8.5840 -3.3359 17.3356 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 24 1 5 2 25 1 6 2 26 1 7 3 8 2 8 4 6 1 9 4 7 1 10 4 14 2 11 5 11 2 12 6 10 1 13 6 11 1 14 6 12 1 15 7 9 1 16 7 19 1 17 7 20 1 18 8 10 1 19 8 15 1 20 9 10 1 21 9 13 1 22 10 12 1 23 12 17 1 24 12 18 1 25 13 21 1 26 13 22 1 27 13 23 1 28 15 27 1 29 15 28 1 30 15 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL @MOLECULE CUCHUD 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.5310 -4.6799 13.8457 S.3 1 UNCH -0.1575 2 C2 -8.6857 -2.9513 13.9657 C.2 1 UNCH -0.0956 3 C3 -8.3376 -2.0110 14.9187 C.2 1 UNCH 0.3062 4 N4 -8.7063 -0.7349 14.5195 N.2 1 UNCH -0.5653 5 C5 -9.2745 -0.9021 13.3473 C.2 1 UNCH 0.0365 6 N6 -9.2826 -2.2182 12.9665 N.3 1 UNCH 0.0476 7 C7 -9.1761 -5.1791 15.4425 C.2 1 UNCH 0.4115 8 N8 -10.1265 -4.3815 15.9980 N.2 1 UNCH -0.6200 9 C9 -10.5989 -4.7323 17.2135 C.2 1 UNCH 0.1600 10 C10 -10.1809 -5.8547 17.9079 C.2 1 UNCH -0.1500 11 C11 -9.2193 -6.6737 17.3245 C.2 1 UNCH -0.1500 12 C12 -8.7081 -6.3361 16.0739 C.2 1 UNCH 0.0825 13 N13 -7.6603 -2.1988 16.1787 N.2 1 UNCH 0.9610 14 O14 -6.8354 -3.1225 16.2524 O.3 1 UNCH -0.5200 15 O15 -7.9334 -1.4110 17.0966 O.2 1 UNCH -0.5200 16 C16 -9.8518 -2.7062 11.7323 C.3 1 UNCH 0.2556 17 O17 -7.7635 -7.1338 15.4894 O.3 1 UNCH -0.5325 18 H5 -9.6941 -0.1118 12.7367 H 1 UNCH 0.1500 19 H9 -11.3464 -4.0625 17.6305 H 1 UNCH 0.1500 20 H10 -10.5954 -6.0854 18.8834 H 1 UNCH 0.1500 21 H11 -8.8833 -7.5604 17.8523 H 1 UNCH 0.1500 22 H161 -9.0667 -3.2026 11.1564 H 1 UNCH 0.0000 23 H162 -10.6627 -3.3993 11.9701 H 1 UNCH 0.0000 24 H163 -10.2488 -1.8662 11.1559 H 1 UNCH 0.0000 25 H17 -7.4542 -7.7895 16.1354 H 1 UNCH 0.4500 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 13 1 7 4 5 2 8 5 6 am 9 5 18 1 10 6 16 1 11 7 8 2 12 7 12 1 13 8 9 1 14 9 10 2 15 9 19 1 16 10 11 1 17 10 20 1 18 11 12 2 19 11 21 1 20 12 17 1 21 13 14 1 22 13 15 2 23 16 22 1 24 16 23 1 25 16 24 1 26 17 25 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT @MOLECULE CUDJAM 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.6070 -3.0047 11.7942 O.2 1 UNCH -0.5700 2 O2 -10.4307 -7.0939 13.7275 O.3 1 UNCH -0.3370 3 O3 -9.2187 -2.5202 17.0680 O.3 1 UNCH -0.3370 4 N1 -8.6920 -5.0189 13.6910 N.3 1 UNCH -0.3880 5 N2 -8.8996 -3.5352 16.1580 N.2 1 UNCH -0.5130 6 N3 -10.6838 -6.0516 14.6291 N.2 1 UNCH -0.5130 7 N4 -6.6364 -2.9570 14.0701 N.3 1 UNCH -0.8000 8 C1 -9.9678 -3.9729 15.5504 C.2 1 UNCH 0.3890 9 C2 -9.7914 -5.1071 14.5343 C.2 1 UNCH 0.5000 10 C3 -8.8506 -5.1344 12.2502 C.3 1 UNCH -0.0310 11 C4 -8.5398 -3.7993 12.8905 C.3 1 UNCH 0.0690 12 C5 -11.3702 -3.4733 15.7707 C.3 1 UNCH 0.0610 13 C6 -7.1790 -3.2297 12.8504 C.2 1 UNCH 0.6300 14 H2 -11.0980 -7.7588 13.9794 H 1 UNCH 0.4000 15 H3 -8.3725 -2.3634 17.5280 H 1 UNCH 0.4000 16 H14 -5.6719 -2.6619 14.1134 H 1 UNCH 0.3700 17 H24 -7.1024 -3.2605 14.9215 H 1 UNCH 0.3700 18 H13 -9.8555 -5.3170 11.8976 H 1 UNCH 0.1000 19 H23 -8.0513 -5.6855 11.7755 H 1 UNCH 0.1000 20 H4 -9.3505 -3.0819 12.9306 H 1 UNCH 0.1000 21 H15 -12.0031 -3.7115 14.9114 H 1 UNCH 0.0000 22 H25 -11.7837 -3.9477 16.6646 H 1 UNCH 0.0000 23 H35 -11.3778 -2.3878 15.8990 H 1 UNCH 0.0000 @BOND 1 1 13 2 2 2 6 1 3 2 14 1 4 3 5 1 5 3 15 1 6 4 9 am 7 4 10 1 8 4 11 1 9 5 8 2 10 6 9 2 11 7 13 am 12 7 16 1 13 7 17 1 14 8 9 1 15 8 12 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 13 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME @MOLECULE CUDNEU 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.4067 -6.2596 13.6657 SI 1 UNCH 0.3220 2 O1 -9.0065 -4.4194 15.9097 O.3 1 UNCH -0.5600 3 O2 -9.9670 -3.7540 12.3324 O.3 1 UNCH -0.6800 4 C1 -9.9981 -7.1998 13.3526 C.3 1 UNCH -0.0805 5 C2 -7.3432 -7.1339 14.9430 C.3 1 UNCH -0.0805 6 C3 -7.4527 -6.0417 12.0663 C.3 1 UNCH -0.0805 7 C4 -8.8829 -4.3786 14.4605 C.3 1 UNCH 0.1995 8 C5 -7.6593 -3.4483 14.1945 C.3 1 UNCH 0.0000 9 C6 -7.9295 -2.0124 14.6552 C.3 1 UNCH 0.0000 10 C7 -9.1904 -1.4378 14.0165 C.3 1 UNCH 0.0000 11 C8 -10.4051 -2.3425 14.2287 C.3 1 UNCH 0.0000 12 C9 -10.1415 -3.7794 13.7522 C.3 1 UNCH 0.2800 13 C10 -10.1464 -5.0622 16.4569 C.3 1 UNCH 0.2800 14 H1 -10.7534 -3.3308 11.9462 H 1 UNCH 0.4000 15 H11 -9.7786 -8.1907 12.9433 H 1 UNCH 0.0000 16 H12 -10.6276 -6.6700 12.6318 H 1 UNCH 0.0000 17 H13 -10.5723 -7.3364 14.2722 H 1 UNCH 0.0000 18 H21 -7.8920 -7.2738 15.8785 H 1 UNCH 0.0000 19 H22 -6.4422 -6.5518 15.1573 H 1 UNCH 0.0000 20 H23 -7.0362 -8.1181 14.5769 H 1 UNCH 0.0000 21 H31 -7.2352 -7.0160 11.6181 H 1 UNCH 0.0000 22 H32 -8.0256 -5.4569 11.3415 H 1 UNCH 0.0000 23 H33 -6.5002 -5.5340 12.2439 H 1 UNCH 0.0000 24 H51 -7.4042 -3.4265 13.1283 H 1 UNCH 0.0000 25 H52 -6.7776 -3.8190 14.7328 H 1 UNCH 0.0000 26 H61 -7.0707 -1.3804 14.4012 H 1 UNCH 0.0000 27 H62 -8.0276 -1.9841 15.7471 H 1 UNCH 0.0000 28 H71 -9.3948 -0.4461 14.4360 H 1 UNCH 0.0000 29 H72 -9.0206 -1.2957 12.9422 H 1 UNCH 0.0000 30 H81 -11.2529 -1.9177 13.6779 H 1 UNCH 0.0000 31 H82 -10.6772 -2.3394 15.2902 H 1 UNCH 0.0000 32 H91 -11.0277 -4.3904 13.9534 H 1 UNCH 0.0000 33 H101 -10.1937 -6.1133 16.1706 H 1 UNCH 0.0000 34 H102 -10.0606 -5.0196 17.5467 H 1 UNCH 0.0000 35 H103 -11.0698 -4.5492 16.1797 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 7 1 6 2 13 1 7 3 12 1 8 3 14 1 9 4 15 1 10 4 16 1 11 4 17 1 12 5 18 1 13 5 19 1 14 5 20 1 15 6 21 1 16 6 22 1 17 6 23 1 18 7 8 1 19 7 12 1 20 8 9 1 21 8 24 1 22 8 25 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 11 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL @MOLECULE CUDPAS 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.6500 -7.0282 14.6685 N.2 1 CUDP -0.6200 2 C2 -8.4295 -6.1672 15.6857 C.2 1 CUDP 0.1600 3 C3 -8.4616 -4.7920 15.5489 C.2 1 CUDP -0.1500 4 C4 -8.7204 -4.2531 14.2851 C.2 1 CUDP 0.0862 5 C5 -8.9198 -5.1097 13.2036 C.2 1 CUDP 0.0825 6 C6 -8.8790 -6.4748 13.4528 C.2 1 CUDP 0.1600 7 O7 -9.1333 -4.7224 11.9116 O.3 1 CUDP -0.5325 8 C8 -8.8081 -2.7918 14.1699 C.2 1 CUDP 0.5288 9 N9 -8.0140 -1.8188 14.5078 N.2 1 CUDP -0.8000 10 O10 -6.8082 -2.1949 15.0372 O.3 1 CUDP -0.6500 11 N11 -10.0274 -2.2522 13.5585 N.2 1 CUDP 0.8750 12 O12 -11.0231 -2.1167 14.2902 O.3 1 CUDP -0.5200 13 O13 -10.0028 -2.0935 12.3224 O.2 1 CUDP -0.5200 14 H1 -8.2205 -6.6240 16.6483 H 1 CUDP 0.1500 15 H2 -8.2759 -4.1425 16.3998 H 1 CUDP 0.1500 16 H3 -9.0291 -7.1852 12.6451 H 1 CUDP 0.1500 17 H4 -8.9776 -3.7617 11.8043 H 1 CUDP 0.4500 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 14 1 5 3 4 2 6 3 15 1 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 1 11 6 16 1 12 7 17 1 13 8 9 2 14 8 11 am 15 9 10 1 16 11 12 1 17 11 13 2 @SUBSTRUCTURE 1 CUDP 1 @COMMENT COMMENT FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE @MOLECULE CUDPOG 25 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -11.5579 -5.0093 15.1031 S.2 1 UNCH -0.3800 2 N1 -8.9937 -3.9752 15.2997 N.3 1 UNCH -0.4771 3 N3 -10.3882 -3.5872 17.0521 N.2 1 UNCH -0.2110 4 N4 -9.3545 -2.9199 17.2995 N.2 1 UNCH -0.2460 5 C2 -10.2680 -4.2061 15.8216 C.2 1 UNCH 0.6510 6 C5 -8.4150 -2.9689 16.1520 C.3 1 UNCH 0.5461 7 C6 -7.0442 -3.3307 16.7317 C.3 1 UNCH 0.0000 8 C7 -8.4364 -1.5515 15.5587 C.3 1 UNCH 0.0000 9 C8 -8.3188 -4.6386 14.2335 C.2 1 UNCH 0.1170 10 C9 -8.6139 -5.9683 13.8972 C.2 1 UNCH -0.1500 11 C10 -7.9421 -6.6337 12.8639 C.2 1 UNCH -0.1500 12 C11 -6.9452 -5.9849 12.1482 C.2 1 UNCH -0.1500 13 C12 -6.6156 -4.6764 12.4759 C.2 1 UNCH -0.1500 14 C13 -7.2906 -4.0164 13.5115 C.2 1 UNCH -0.1500 15 H9 -9.3396 -6.5498 14.4571 H 1 UNCH 0.1500 16 H10 -8.1974 -7.6647 12.6309 H 1 UNCH 0.1500 17 H11 -6.4234 -6.4989 11.3455 H 1 UNCH 0.1500 18 H12 -5.8331 -4.1607 11.9245 H 1 UNCH 0.1500 19 H13 -6.9910 -2.9952 13.7042 H 1 UNCH 0.1500 20 H61 -8.2183 -0.8042 16.3313 H 1 UNCH 0.0000 21 H62 -9.4227 -1.3107 15.1445 H 1 UNCH 0.0000 22 H63 -7.7031 -1.4084 14.7635 H 1 UNCH 0.0000 23 H71 -6.7517 -2.6224 17.5158 H 1 UNCH 0.0000 24 H72 -7.0595 -4.3290 17.1848 H 1 UNCH 0.0000 25 H73 -6.2558 -3.3215 15.9740 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 5 1 3 2 6 1 4 2 9 1 5 3 4 2 6 3 5 1 7 4 6 1 8 6 7 1 9 6 8 1 10 7 23 1 11 7 24 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 22 1 16 9 10 2 17 9 14 1 18 10 11 1 19 10 15 1 20 11 12 2 21 11 16 1 22 12 13 1 23 12 17 1 24 13 14 2 25 13 18 1 26 14 19 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE @MOLECULE CUDREY 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.4713 -5.3089 13.5870 S.3 1 CUDR -0.1330 2 N1 -8.3073 -3.5699 15.0514 N.2 1 CUDR -0.6830 3 N2 -10.6252 -3.6557 15.3492 N.3 1 CUDR -0.7320 4 C1 -9.5138 -4.0647 14.7780 C.2 1 CUDR 0.8250 5 C2 -7.2967 -4.1672 14.3175 C.2 1 CUDR 0.1830 6 C3 -7.7611 -5.1417 13.4662 C.2 1 CUDR -0.1100 7 H1 -8.1714 -2.8292 15.7340 H 1 CUDR 0.4500 8 H2 -6.2605 -3.8663 14.4343 H 1 CUDR 0.1500 9 H3 -7.1937 -5.7616 12.7834 H 1 CUDR 0.1500 10 H4 -10.6100 -2.9245 16.0425 H 1 CUDR 0.4500 11 H5 -11.4816 -4.1094 15.0576 H 1 CUDR 0.4500 @BOND 1 1 6 1 2 1 4 1 3 2 7 1 4 2 5 1 5 2 4 2 6 3 11 1 7 3 10 1 8 3 4 am 9 5 8 1 10 5 6 2 11 6 9 1 @SUBSTRUCTURE 1 CUDR 1 @COMMENT COMMENT 2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C) @MOLECULE CUFFAK 37 41 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -12.1032 -1.4750 18.5715 O.3 1 UNCH -0.5325 2 C17 -6.6832 -7.2554 15.8273 C.2 1 UNCH -0.1500 3 O2 -6.9161 -0.4794 10.8681 O.3 1 UNCH -0.5325 4 C18 -6.3547 -5.9427 16.2064 C.2 1 UNCH -0.1500 5 O3 -8.9625 -1.3701 15.0092 O.3 1 UNCH -0.1650 6 C19 -7.1477 -4.8625 15.8054 C.2 1 UNCH -0.1500 7 O4 -10.1804 -5.0998 13.7439 O.3 1 UNCH -0.4300 8 C20 -9.7832 -6.4011 13.8501 C.2 1 UNCH 0.6338 9 O5 -10.3299 -7.3669 13.3573 O.2 1 UNCH -0.5700 10 H1 -11.8463 -0.5382 18.5828 H 1 UNCH 0.4500 11 C1 -9.8492 -2.1128 15.7517 C.2 1 UNCH 0.0825 12 H2 -6.6850 -0.9104 10.0287 H 1 UNCH 0.4500 13 C2 -10.5116 -1.4264 16.7736 C.2 1 UNCH -0.1500 14 H3 -10.3041 -0.3725 16.9284 H 1 UNCH 0.1500 15 C3 -11.4296 -2.1034 17.5668 C.2 1 UNCH 0.0825 16 H4 -12.4127 -3.9685 17.9831 H 1 UNCH 0.1500 17 C4 -11.6905 -3.4509 17.3572 C.2 1 UNCH -0.1500 18 H5 -11.2366 -5.1933 16.1980 H 1 UNCH 0.1500 19 C5 -11.0207 -4.1367 16.3422 C.2 1 UNCH -0.1500 20 H6 -8.3418 -4.6729 11.8634 H 1 UNCH 0.1500 21 C6 -10.0858 -3.4738 15.5252 C.2 1 UNCH -0.1435 22 H7 -7.3026 -3.0705 10.3293 H 1 UNCH 0.1500 23 C7 -9.2915 -4.1907 14.4505 C.3 1 UNCH 0.7105 24 H8 -7.8197 0.0696 13.2217 H 1 UNCH 0.1500 25 C8 -8.6939 -3.2238 13.4457 C.2 1 UNCH -0.1435 26 H9 -8.0790 -8.5098 14.7400 H 1 UNCH 0.1500 27 C9 -8.2378 -3.6363 12.1786 C.2 1 UNCH -0.1500 28 H10 -6.0545 -8.0828 16.1496 H 1 UNCH 0.1500 29 C10 -7.6433 -2.7260 11.3011 C.2 1 UNCH -0.1500 30 H11 -5.4732 -5.7659 16.8198 H 1 UNCH 0.1500 31 C11 -7.4954 -1.4001 11.6896 C.2 1 UNCH 0.0825 32 H12 -6.8886 -3.8496 16.1024 H 1 UNCH 0.1500 33 C12 -7.9376 -0.9710 12.9339 C.2 1 UNCH -0.1500 34 C13 -8.5431 -1.8795 13.8041 C.2 1 UNCH 0.0825 35 C14 -8.2665 -5.1192 15.0246 C.2 1 UNCH -0.1435 36 C15 -8.5752 -6.4143 14.6608 C.2 1 UNCH 0.0862 37 C16 -7.8096 -7.5026 15.0421 C.2 1 UNCH -0.1500 @BOND 1 1 10 1 2 1 15 1 3 2 4 2 4 2 28 1 5 2 37 1 6 3 12 1 7 3 31 1 8 4 6 1 9 4 30 1 10 5 11 1 11 5 34 1 12 6 32 1 13 6 35 2 14 7 8 1 15 7 23 1 16 8 9 2 17 8 36 1 18 11 13 2 19 11 21 1 20 13 14 1 21 13 15 1 22 15 17 2 23 16 17 1 24 17 19 1 25 18 19 1 26 19 21 2 27 20 27 1 28 21 23 1 29 22 29 1 30 23 25 1 31 23 35 1 32 24 33 1 33 25 27 2 34 25 34 1 35 26 37 1 36 27 29 1 37 29 31 2 38 31 33 1 39 33 34 2 40 35 36 1 41 36 37 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT FLUORESCIN METHANOL @MOLECULE CUGBEL 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.5820 -4.4342 15.5876 C.2 1 UNCH 0.1857 2 C2 -9.0482 -3.6074 14.6675 C.2 1 UNCH 0.0650 3 C3 -7.6549 -3.8119 14.2499 C.2 1 UNCH -0.1382 4 C4 -7.0807 -2.9182 13.1698 C.3 1 UNCH 0.1382 5 C5 -5.7498 -3.4166 12.5984 C.3 1 UNCH 0.0000 6 C6 -4.8212 -3.8986 13.7044 C.3 1 UNCH 0.0000 7 C7 -5.4632 -5.0377 14.4966 C.3 1 UNCH 0.1382 8 C8 -6.9084 -4.7821 14.8238 C.2 1 UNCH -0.1238 9 C9 -7.5167 -5.6643 15.8681 C.2 1 UNCH 0.6156 10 N10 -8.8289 -5.4163 16.1671 N.3 1 UNCH -0.5390 11 O11 -10.8623 -4.3111 16.0725 O.3 1 UNCH -0.3567 12 C12 -11.7393 -5.2835 15.4914 C.3 1 UNCH 0.2800 13 C13 -13.1448 -5.0069 15.9907 C.3 1 UNCH 0.0000 14 C14 -9.8325 -2.5519 14.1110 C.1 1 UNCH 0.4921 15 N15 -10.4540 -1.6968 13.6308 N.1 1 UNCH -0.5571 16 O16 -6.8841 -6.5570 16.4194 O.2 1 UNCH -0.5700 17 H4 -6.9353 -1.9138 13.5881 H 1 UNCH 0.0000 18 H41 -7.7829 -2.8249 12.3325 H 1 UNCH 0.0000 19 H5 -5.2708 -2.6128 12.0280 H 1 UNCH 0.0000 20 H51 -5.9365 -4.2381 11.8949 H 1 UNCH 0.0000 21 H6 -3.8697 -4.2361 13.2783 H 1 UNCH 0.0000 22 H61 -4.5908 -3.0635 14.3783 H 1 UNCH 0.0000 23 H7 -5.3963 -5.9664 13.9163 H 1 UNCH 0.0000 24 H71 -4.8822 -5.1870 15.4144 H 1 UNCH 0.0000 25 H10 -9.2377 -5.9834 16.8977 H 1 UNCH 0.3700 26 H12 -11.7185 -5.2097 14.3973 H 1 UNCH 0.0000 27 H121 -11.4362 -6.2935 15.7912 H 1 UNCH 0.0000 28 H13 -13.1837 -5.0634 17.0835 H 1 UNCH 0.0000 29 H131 -13.4605 -3.9960 15.7120 H 1 UNCH 0.0000 30 H132 -13.8553 -5.7263 15.5741 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 10 1 3 1 11 1 4 2 3 1 5 2 14 1 6 3 4 1 7 3 8 2 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 21 1 16 6 22 1 17 7 8 1 18 7 23 1 19 7 24 1 20 8 9 1 21 9 10 am 22 9 16 2 23 10 25 1 24 11 12 1 25 12 13 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 31 14 15 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI @MOLECULE CUGGOA 23 22 1 0 0 SMALL USER_CHARGES @ATOM 1 CL2 1.7634 0.1396 9.2881 CL 1 CUGG -0.2900 2 CL4 5.6551 -1.1064 6.5856 CL 1 CUGG -0.1400 3 CL5 4.7804 1.9558 7.9592 CL 1 CUGG -0.2900 4 CL61 3.5357 0.4359 3.9632 CL 1 CUGG -0.2900 5 CL62 5.9475 1.7980 4.9128 CL 1 CUGG -0.2900 6 O11 1.1058 -0.0820 5.9128 O.2 1 CUGG -0.5700 7 O12 -0.4862 -1.0085 7.1506 O.3 1 CUGG -0.6500 8 O61 2.7152 3.3045 5.8126 O.3 1 CUGG -0.5200 9 O62 3.7699 3.4592 3.9042 O.2 1 CUGG -0.5200 10 N6 3.5146 2.8690 4.9687 N.2 1 CUGG 0.7998 11 C1 0.8093 -0.7087 6.9211 C.2 1 CUGG 0.6590 12 C2 1.7781 -1.1484 8.0356 C.3 1 CUGG 0.4892 13 C3 3.1998 -1.3358 7.5175 C.2 1 CUGG -0.2882 14 C4 4.0776 -0.4599 6.9778 C.2 1 CUGG 0.0018 15 C5 3.8774 1.0267 6.6800 C.3 1 CUGG 0.4282 16 C6 4.2003 1.5170 5.2393 C.3 1 CUGG 0.8202 17 C7 1.2954 -2.4477 8.6972 C.3 1 CUGG 0.0000 18 H1 -0.9777 -0.6097 6.4003 H 1 CUGG 0.5000 19 H2 3.5596 -2.3607 7.6344 H 1 CUGG 0.1500 20 H3 2.8357 1.2572 6.9030 H 1 CUGG 0.0000 21 H4 1.2060 -3.2539 7.9589 H 1 CUGG 0.0000 22 H5 1.9875 -2.7860 9.4781 H 1 CUGG 0.0000 23 H6 0.3106 -2.3302 9.1648 H 1 CUGG 0.0000 @BOND 1 1 12 1 2 2 14 1 3 3 15 1 4 4 16 1 5 5 16 1 6 6 11 2 7 7 18 1 8 7 11 1 9 8 10 1 10 9 10 2 11 10 16 1 12 11 12 1 13 12 17 1 14 12 13 1 15 13 19 1 16 13 14 2 17 14 15 1 18 15 20 1 19 15 16 1 20 17 23 1 21 17 22 1 22 17 21 1 @SUBSTRUCTURE 1 CUGG 1 @COMMENT COMMENT (E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E @MOLECULE CUGLOF 28 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.8273 -3.6231 13.4854 C.3 1 UNCH 0.0000 2 C2 -7.9780 -4.4559 14.5550 C.3 1 UNCH 0.0000 3 C3 -7.9167 -2.9444 14.9363 C.3 1 UNCH 0.0000 4 C4 -9.3115 -2.4843 14.4324 C.3 1 UNCH 0.0000 5 C5 -10.2551 -3.0246 15.5363 C.3 1 UNCH 0.0000 6 C6 -10.3958 -4.3258 14.7534 C.3 1 UNCH 0.0000 7 C7 -9.1461 -4.8608 15.4886 C.3 1 UNCH 0.2410 8 C8 -9.3231 -3.7399 16.5478 C.3 1 UNCH 0.0000 9 C9 -8.5838 -4.4371 13.1452 C.3 1 UNCH 0.4804 10 C10 -8.0366 -2.9346 16.4574 C.3 1 UNCH 0.0000 11 N1 -8.8625 -5.7820 12.5786 N.2 1 UNCH 0.7998 12 N2 -7.6997 -3.7992 12.1289 N.2 1 UNCH 0.7998 13 N3 -9.1494 -6.2560 15.9868 N.2 1 UNCH 0.7990 14 O1 -8.0927 -6.6995 12.8876 O.3 1 UNCH -0.5200 15 O2 -9.8617 -5.9026 11.8590 O.2 1 UNCH -0.5200 16 O3 -6.4833 -4.0155 12.2087 O.3 1 UNCH -0.5200 17 O4 -8.2312 -3.0600 11.2899 O.2 1 UNCH -0.5200 18 O5 -9.9862 -7.0254 15.5058 O.3 1 UNCH -0.5200 19 O6 -8.3071 -6.5437 16.8430 O.2 1 UNCH -0.5200 20 H1 -10.5602 -3.3346 12.7294 H 1 UNCH 0.0000 21 H2 -7.0398 -4.9921 14.7214 H 1 UNCH 0.0000 22 H3 -7.0781 -2.3885 14.5131 H 1 UNCH 0.0000 23 H4 -9.4381 -1.4452 14.1284 H 1 UNCH 0.0000 24 H5 -11.1441 -2.4745 15.8338 H 1 UNCH 0.0000 25 H6 -11.3506 -4.8462 14.7587 H 1 UNCH 0.0000 26 H7 -9.7567 -3.9972 17.5147 H 1 UNCH 0.0000 27 H8 -7.1959 -3.4339 16.9487 H 1 UNCH 0.0000 28 H9 -8.1566 -1.9255 16.8643 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 1 20 1 5 2 3 1 6 2 7 1 7 2 9 1 8 2 21 1 9 3 4 1 10 3 10 1 11 3 22 1 12 4 5 1 13 4 23 1 14 5 6 1 15 5 8 1 16 5 24 1 17 6 7 1 18 6 25 1 19 7 8 1 20 7 13 1 21 8 10 1 22 8 26 1 23 9 11 1 24 9 12 1 25 10 27 1 26 10 28 1 27 11 14 1 28 11 15 2 29 12 16 1 30 12 17 2 31 13 18 1 32 13 19 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE @MOLECULE CUJYUB10 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.9639 -6.3149 14.4015 S.3 1 CUJY -0.3710 2 O1 -11.6433 -4.7291 12.6864 O.3 1 CUJY -0.3370 3 C1 -7.4970 -4.3324 14.7922 C.2 1 CUJY -0.1500 4 C2 -6.4854 -3.6119 15.4130 C.2 1 CUJY -0.1500 5 C3 -6.7947 -2.4117 16.0318 C.2 1 CUJY -0.1500 6 C4 -8.1070 -1.9561 16.0245 C.2 1 CUJY 0.2110 7 C5 -10.4721 -2.1293 15.4930 C.3 1 CUJY 0.4880 8 C6 -8.8134 -3.8491 14.8086 C.2 1 CUJY 0.4472 9 C7 -9.8974 -4.5839 14.0969 C.2 1 CUJY 0.5048 10 C8 -11.5468 -6.4264 15.2652 C.3 1 CUJY 0.2300 11 N1 -9.0965 -2.6675 15.4311 N.2 1 CUJY -0.2100 12 N2 -10.6964 -3.9157 13.3175 N.2 1 CUJY -0.5130 13 H1 -12.0317 -4.1515 12.0001 H 1 CUJY 0.4000 14 H2 -7.2468 -5.2600 14.2791 H 1 CUJY 0.1500 15 H3 -5.4599 -3.9801 15.4022 H 1 CUJY 0.1500 16 H4 -6.0134 -1.8282 16.5159 H 1 CUJY 0.1500 17 H5 -8.3735 -1.0140 16.4979 H 1 CUJY 0.1500 18 H6 -11.1676 -2.9385 15.7271 H 1 CUJY 0.0000 19 H7 -10.6916 -1.6483 14.5372 H 1 CUJY 0.0000 20 H8 -10.5358 -1.3888 16.2956 H 1 CUJY 0.0000 21 H9 -11.6618 -7.4351 15.6712 H 1 CUJY 0.0000 22 H10 -11.5795 -5.7142 16.0942 H 1 CUJY 0.0000 23 H11 -12.3836 -6.2331 14.5906 H 1 CUJY 0.0000 @BOND 1 1 10 1 2 1 9 1 3 2 13 1 4 2 12 1 5 3 14 1 6 3 8 1 7 3 4 2 8 4 15 1 9 4 5 1 10 5 16 1 11 5 6 2 12 6 17 1 13 6 11 1 14 7 20 1 15 7 19 1 16 7 18 1 17 7 11 1 18 8 11 2 19 8 9 1 20 9 12 2 21 10 23 1 22 10 22 1 23 10 21 1 @SUBSTRUCTURE 1 CUJY 1 @COMMENT COMMENT 2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL @MOLECULE CULGEV10 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.3294 -3.2410 17.1700 S.1 1 CUKC 1.3328 2 N1 -8.4894 -3.3657 15.4742 N.3 1 CUKC -0.4520 3 O1 -9.6336 -3.2333 17.8034 O.2 1 CUKC -0.6500 4 O2 -7.3158 -4.1902 17.5844 O.2 1 CUKC -0.6500 5 O3 -9.8269 -3.0057 15.1563 O.3 1 CUKC -0.0650 6 C1 -9.4520 -4.3955 15.0546 C.3 1 CUKC 0.3110 7 C2 -9.3412 -4.9887 13.6780 C.2 1 CUKC -0.0320 8 C3 -10.4078 -4.9241 12.7646 C.2 1 CUKC -0.1500 9 C4 -10.3102 -5.4896 11.4904 C.2 1 CUKC -0.1500 10 C5 -9.1399 -6.1364 11.1038 C.2 1 CUKC -0.1500 11 C6 -8.0695 -6.2174 11.9897 C.2 1 CUKC -0.1500 12 C7 -8.1722 -5.6503 13.2624 C.2 1 CUKC -0.1500 13 C8 -7.6413 -1.6071 17.2902 C.3 1 CUKC 0.1052 14 H1 -9.7817 -5.0594 15.8484 H 1 CUKC 0.1000 15 H2 -11.3309 -4.4220 13.0487 H 1 CUKC 0.1500 16 H3 -11.1483 -5.4238 10.8012 H 1 CUKC 0.1500 17 H4 -9.0617 -6.5763 10.1130 H 1 CUKC 0.1500 18 H5 -7.1531 -6.7210 11.6923 H 1 CUKC 0.1500 19 H6 -7.3246 -5.7219 13.9427 H 1 CUKC 0.1500 20 H7 -7.4578 -1.3954 18.3458 H 1 CUKC 0.0000 21 H8 -8.3582 -0.8893 16.8874 H 1 CUKC 0.0000 22 H9 -6.7007 -1.5760 16.7371 H 1 CUKC 0.0000 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 13 1 5 2 5 1 6 2 6 1 7 5 6 1 8 6 7 1 9 6 14 1 10 7 8 2 11 7 12 1 12 8 9 1 13 8 15 1 14 9 10 2 15 9 16 1 16 10 11 1 17 10 17 1 18 11 12 2 19 11 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @SUBSTRUCTURE 1 CUKC 1 @COMMENT COMMENT (S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO @MOLECULE CULHIA10 39 40 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -11.4630 -3.6374 15.6609 C.3 1 UNCH 0.2700 2 C2 -12.5660 -4.3952 16.4004 C.3 1 UNCH 0.0000 3 C3 -12.0557 -4.9677 17.7161 C.3 1 UNCH 0.0000 4 C4 -10.7913 -5.7836 17.4816 C.3 1 UNCH 0.0000 5 C5 -9.7445 -4.9837 16.7026 C.3 1 UNCH 0.2700 6 N1 -10.2853 -4.4936 15.4215 N.3 1 UNCH -0.8100 7 C6 -9.2658 -3.7268 14.6629 C.3 1 UNCH 0.2700 8 C7 -8.1410 -4.6138 14.1070 C.3 1 UNCH 0.2560 9 N2 -7.1468 -3.8893 13.1994 N.3 1 UNCH -0.0180 10 C8 -7.8160 -3.4652 11.9019 C.3 1 UNCH 0.2560 11 C9 -6.8297 -2.8639 10.9062 C.3 1 UNCH 0.0000 12 C10 -5.6825 -3.8208 10.6097 C.3 1 UNCH 0.0000 13 C11 -5.0049 -4.2642 11.8996 C.3 1 UNCH 0.0000 14 C12 -6.0157 -4.8542 12.8741 C.3 1 UNCH 0.2560 15 O1 -6.6483 -2.7958 13.8604 O.3 1 UNCH -0.7500 16 H1 -11.8748 -3.2977 14.7027 H 1 UNCH 0.0000 17 H2 -11.1839 -2.7418 16.2318 H 1 UNCH 0.0000 18 H3 -13.4112 -3.7245 16.5925 H 1 UNCH 0.0000 19 H4 -12.9411 -5.2092 15.7672 H 1 UNCH 0.0000 20 H5 -12.8269 -5.5921 18.1802 H 1 UNCH 0.0000 21 H6 -11.8398 -4.1490 18.4134 H 1 UNCH 0.0000 22 H7 -11.0426 -6.6964 16.9265 H 1 UNCH 0.0000 23 H8 -10.3731 -6.1006 18.4438 H 1 UNCH 0.0000 24 H9 -8.8933 -5.6500 16.5279 H 1 UNCH 0.0000 25 H10 -9.3855 -4.1491 17.3192 H 1 UNCH 0.0000 26 H11 -8.8496 -2.9199 15.2792 H 1 UNCH 0.0000 27 H12 -9.7694 -3.2445 13.8190 H 1 UNCH 0.0000 28 H13 -8.5435 -5.4465 13.5185 H 1 UNCH 0.0000 29 H14 -7.5318 -5.0158 14.9239 H 1 UNCH 0.0000 30 H15 -8.3002 -4.3583 11.4916 H 1 UNCH 0.0000 31 H16 -8.5731 -2.7202 12.1605 H 1 UNCH 0.0000 32 H17 -6.4248 -1.9261 11.3055 H 1 UNCH 0.0000 33 H18 -7.3526 -2.6155 9.9761 H 1 UNCH 0.0000 34 H19 -6.0644 -4.6982 10.0735 H 1 UNCH 0.0000 35 H20 -4.9524 -3.3354 9.9527 H 1 UNCH 0.0000 36 H21 -4.4991 -3.4065 12.3588 H 1 UNCH 0.0000 37 H22 -4.2331 -5.0084 11.6742 H 1 UNCH 0.0000 38 H23 -6.4830 -5.7554 12.4604 H 1 UNCH 0.0000 39 H24 -5.5334 -5.0992 13.8270 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 7 8 1 19 7 26 1 20 7 27 1 21 8 9 1 22 8 28 1 23 8 29 1 24 9 10 1 25 9 14 1 26 9 15 1 27 10 11 1 28 10 30 1 29 10 31 1 30 11 12 1 31 11 32 1 32 11 33 1 33 12 13 1 34 12 34 1 35 12 35 1 36 13 14 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI @MOLECULE CULVEK 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -9.2832 -6.1497 16.1521 P 1 UNCH 1.5584 2 CL1 -7.4161 -6.8199 16.4168 CL 1 UNCH -0.3160 3 O1 -9.4305 -4.8785 17.1294 O.3 1 UNCH -0.5512 4 O2 -10.3070 -7.2201 16.3638 O.2 1 UNCH -0.7000 5 O3 -9.3001 -5.4880 14.6853 O.3 1 UNCH -0.5512 6 C1 -8.6487 -3.7311 16.8615 C.3 1 UNCH 0.2800 7 C2 -8.8967 -3.1871 15.4347 C.3 1 UNCH 0.0000 8 C3 -8.5253 -4.3220 14.4310 C.3 1 UNCH 0.2800 9 C4 -10.3676 -2.7482 15.3313 C.3 1 UNCH 0.0000 10 C5 -7.9962 -1.9533 15.2393 C.3 1 UNCH 0.0000 11 C6 -8.6206 -3.9983 12.9131 C.3 1 UNCH 0.0000 12 C7 -7.6736 -4.9294 12.1356 C.3 1 UNCH 0.0000 13 C8 -10.0219 -4.1550 12.3103 C.3 1 UNCH 0.0000 14 H1 -7.5910 -3.9720 17.0172 H 1 UNCH 0.0000 15 H2 -8.9090 -2.9765 17.6126 H 1 UNCH 0.0000 16 H3 -7.4763 -4.5789 14.6298 H 1 UNCH 0.0000 17 H4 -11.0531 -3.6018 15.3277 H 1 UNCH 0.0000 18 H5 -10.6453 -2.1083 16.1773 H 1 UNCH 0.0000 19 H6 -10.5460 -2.1582 14.4275 H 1 UNCH 0.0000 20 H7 -8.1609 -1.2169 16.0347 H 1 UNCH 0.0000 21 H8 -8.1954 -1.4470 14.2897 H 1 UNCH 0.0000 22 H9 -6.9362 -2.2299 15.2588 H 1 UNCH 0.0000 23 H10 -8.2742 -2.9767 12.7282 H 1 UNCH 0.0000 24 H11 -6.6393 -4.8023 12.4729 H 1 UNCH 0.0000 25 H12 -7.9479 -5.9815 12.2684 H 1 UNCH 0.0000 26 H13 -7.6989 -4.7048 11.0637 H 1 UNCH 0.0000 27 H14 -10.7529 -3.4952 12.7777 H 1 UNCH 0.0000 28 H15 -10.3895 -5.1830 12.3978 H 1 UNCH 0.0000 29 H16 -10.0062 -3.9052 11.2431 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 1 5 3 6 1 6 5 8 1 7 6 7 1 8 6 14 1 9 6 15 1 10 7 8 1 11 7 9 1 12 7 10 1 13 8 11 1 14 8 16 1 15 9 17 1 16 9 18 1 17 9 19 1 18 10 20 1 19 10 21 1 20 10 22 1 21 11 12 1 22 11 13 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX @MOLECULE CUNVAI 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.2201 -1.5821 12.9513 C.2 1 CUNV 0.1330 2 C2 -9.3883 -1.1775 14.0000 C.2 1 CUNV -0.1500 3 C3 -8.7855 -2.1568 14.8123 C.2 1 CUNV 0.1330 4 C4 -8.9793 -3.5386 14.5850 C.2 1 CUNV 0.1000 5 C5 -9.8492 -3.8993 13.5375 C.2 1 CUNV -0.1500 6 C6 -10.4571 -2.9398 12.7189 C.2 1 CUNV -0.1500 7 C9 -7.9261 -6.7209 15.7904 C.2 1 CUNV 0.3890 8 C20 -7.9212 -8.1565 15.2992 C.2 1 CUNV 0.5090 9 O21 -6.9885 -8.8884 15.6041 O.2 1 CUNV -0.5700 10 N2 -10.8557 -0.5744 12.0920 N.2 1 CUNV 0.9070 11 N1 -7.9343 -1.6952 15.9129 N.2 1 CUNV 0.9070 12 N7 -8.4420 -4.5340 15.4426 N.3 1 CUNV -0.4580 13 N8 -8.4848 -5.8276 15.0252 N.2 1 CUNV -0.4920 14 O3 -10.5568 0.6118 12.2842 O.3 1 CUNV -0.5200 15 O4 -11.6482 -0.9722 11.2276 O.2 1 CUNV -0.5200 16 O2 -8.1563 -0.5680 16.3747 O.3 1 CUNV -0.5200 17 O1 -7.0399 -2.4580 16.3114 O.2 1 CUNV -0.5200 18 C10 -7.2457 -6.4641 17.1077 C.3 1 CUNV 0.0610 19 C22 -9.0826 -8.5858 14.4524 C.3 1 CUNV 0.0610 20 H2 -9.2117 -0.1191 14.1887 H 1 CUNV 0.1500 21 H5 -10.0633 -4.9507 13.3485 H 1 CUNV 0.1500 22 H6 -11.1119 -3.2730 11.9150 H 1 CUNV 0.1500 23 H7 -7.5983 -4.2107 15.9382 H 1 CUNV 0.4000 24 H101 -7.2140 -7.3764 17.7097 H 1 CUNV 0.0000 25 H102 -7.7859 -5.7060 17.6808 H 1 CUNV 0.0000 26 H103 -6.2240 -6.1217 16.9227 H 1 CUNV 0.0000 27 H221 -9.0382 -8.0910 13.4793 H 1 CUNV 0.0000 28 H222 -10.0209 -8.3472 14.9597 H 1 CUNV 0.0000 29 H223 -9.0393 -9.6681 14.3005 H 1 CUNV 0.0000 @BOND 1 1 10 1 2 1 6 1 3 1 2 2 4 2 20 1 5 2 3 1 6 3 11 1 7 3 4 2 8 4 12 1 9 4 5 1 10 5 21 1 11 5 6 2 12 6 22 1 13 7 18 1 14 7 13 2 15 7 8 1 16 8 19 1 17 8 9 2 18 10 15 2 19 10 14 1 20 11 17 2 21 11 16 1 22 12 23 1 23 12 13 1 24 18 26 1 25 18 25 1 26 18 24 1 27 19 29 1 28 19 28 1 29 19 27 1 @SUBSTRUCTURE 1 CUNV 1 @COMMENT COMMENT (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE @MOLECULE CUNVEM 29 29 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -8.2441 -1.3553 13.8609 CL 1 CUNV -0.2273 2 S1 -7.1509 -3.6455 16.0887 S.3 1 CUNV -0.3710 3 O2 -10.8890 -3.3256 13.6066 O.3 1 CUNV -0.4300 4 O1 -11.6743 -1.5381 14.8283 O.2 1 CUNV -0.5700 5 N1 -10.5980 -4.9614 16.8452 N.1 1 CUNV -0.5571 6 C1 -9.3798 -2.1572 14.9964 C.3 1 CUNV 0.2273 7 C2 -8.8679 -3.1966 16.0057 C.3 1 CUNV 0.2460 8 C3 -9.1763 -1.7703 16.4451 C.3 1 CUNV -0.2000 9 C4 -9.8138 -4.1865 16.4830 C.1 1 CUNV 0.4521 10 C5 -10.7743 -2.2880 14.4783 C.2 1 CUNV 0.7200 11 C6 -12.2115 -3.5114 13.1001 C.3 1 CUNV 0.2800 12 C7 -6.9269 -5.1286 15.0165 C.3 1 CUNV 0.2300 13 C8 -7.2266 -6.3987 15.8229 C.3 1 CUNV 0.0000 14 C9 -7.7774 -5.0907 13.7435 C.3 1 CUNV 0.0000 15 C10 -5.4408 -5.1393 14.6157 C.3 1 CUNV 0.0000 16 H61 -12.1963 -4.3674 12.4199 H 1 CUNV 0.0000 17 H62 -12.5344 -2.6284 12.5398 H 1 CUNV 0.0000 18 H63 -12.9071 -3.7296 13.9165 H 1 CUNV 0.0000 19 H81 -6.6277 -6.4504 16.7397 H 1 CUNV 0.0000 20 H82 -6.9912 -7.2938 15.2344 H 1 CUNV 0.0000 21 H83 -8.2810 -6.4748 16.1014 H 1 CUNV 0.0000 22 H91 -7.5809 -4.1939 13.1477 H 1 CUNV 0.0000 23 H92 -8.8482 -5.1399 13.9592 H 1 CUNV 0.0000 24 H93 -7.5504 -5.9525 13.1039 H 1 CUNV 0.0000 25 H101 -5.1695 -4.2467 14.0390 H 1 CUNV 0.0000 26 H102 -5.2133 -6.0093 13.9879 H 1 CUNV 0.0000 27 H103 -4.7807 -5.1942 15.4898 H 1 CUNV 0.0000 28 H31 -8.3574 -1.1025 16.6912 H 1 CUNV 0.1000 29 H32 -10.0587 -1.5832 17.0504 H 1 CUNV 0.1000 @BOND 1 1 6 1 2 2 7 1 3 2 12 1 4 3 10 1 5 3 11 1 6 4 10 2 7 5 9 3 8 6 7 1 9 6 8 1 10 6 10 1 11 7 8 1 12 7 9 1 13 8 28 1 14 8 29 1 15 11 16 1 16 11 17 1 17 11 18 1 18 12 13 1 19 12 14 1 20 12 15 1 21 13 19 1 22 13 20 1 23 13 21 1 24 14 22 1 25 14 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 @SUBSTRUCTURE 1 CUNV 1 @COMMENT COMMENT METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY @MOLECULE CURZIY 24 26 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.9541 -3.3456 14.8147 S.1 1 CURJ 1.0896 2 O1 -9.6395 -6.0227 12.1028 O.3 1 CURJ -0.2960 3 O2 -9.7583 -2.2609 13.8747 O.2 1 CURJ -0.6500 4 O3 -10.6247 -3.1318 16.0816 O.2 1 CURJ -0.6500 5 C1 -10.7243 -4.7648 13.9837 C.3 1 CURJ 0.2002 6 C3 -8.3896 -4.2173 15.1289 C.3 1 CURJ 0.1052 7 C4 -8.5894 -5.5521 14.3498 C.3 1 CURJ 0.0950 8 C5 -8.6733 -5.2791 12.8544 C.3 1 CURJ -0.0470 9 C6 -10.0530 -4.7544 12.6289 C.3 1 CURJ -0.0470 10 C7 -10.0507 -5.9497 14.7065 C.3 1 CURJ 0.0000 11 C9 -6.8780 -2.2690 15.6974 C.3 1 CURJ 0.0000 12 C8 -7.1457 -3.4238 14.7409 C.3 1 CURJ 0.0000 13 H1 -11.8117 -4.7224 13.9971 H 1 CURJ 0.0000 14 H3 -8.3733 -4.4426 16.2029 H 1 CURJ 0.0000 15 H4 -7.8523 -6.3166 14.6061 H 1 CURJ 0.0000 16 H5 -7.8142 -4.8619 12.3559 H 1 CURJ 0.1000 17 H6 -10.2503 -3.9301 11.9624 H 1 CURJ 0.1000 18 H71 -10.2364 -5.9690 15.7854 H 1 CURJ 0.0000 19 H72 -10.3366 -6.9163 14.2777 H 1 CURJ 0.0000 20 H91 -5.9601 -1.7470 15.4086 H 1 CURJ 0.0000 21 H912 -6.7514 -2.6311 16.7227 H 1 CURJ 0.0000 22 H93 -7.6945 -1.5412 15.6889 H 1 CURJ 0.0000 23 H81 -6.2755 -4.0907 14.7560 H 1 CURJ 0.0000 24 H82 -7.2258 -3.0248 13.7241 H 1 CURJ 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 6 1 5 2 8 1 6 2 9 1 7 5 9 1 8 5 10 1 9 5 13 1 10 6 7 1 11 6 12 1 12 6 14 1 13 7 8 1 14 7 10 1 15 7 15 1 16 8 9 1 17 8 16 1 18 9 17 1 19 10 18 1 20 10 19 1 21 11 12 1 22 11 20 1 23 11 21 1 24 11 22 1 25 12 23 1 26 12 24 1 @SUBSTRUCTURE 1 CURJ 1 @COMMENT COMMENT ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2- @MOLECULE CUVFOO 24 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.8355 -0.9925 0.3674 O.2 1 UNCH -0.9000 2 O2 0.8867 -1.5595 2.3986 O.3 1 UNCH -0.9000 3 C1 0.9745 -1.4797 1.1287 C.2 1 UNCH 0.9060 4 C2 -0.2997 -2.0991 0.4939 C.3 1 UNCH 0.3970 5 N1 -1.3713 -2.2257 1.5702 N.3 1 UNCH -0.8530 6 C3 -0.8115 -1.3269 -0.7155 C.3 1 UNCH 0.2300 7 S1 -1.5326 0.2886 -0.2335 S.3 1 UNCH -0.2300 8 S2 -0.9906 1.5017 -1.8018 S.3 1 UNCH -0.2300 9 C4 0.7979 1.8117 -1.5219 C.3 1 UNCH 0.2300 10 C5 1.1064 2.4536 -0.1774 C.3 1 UNCH 0.0610 11 C6 2.5743 2.7547 -0.0776 C.2 1 UNCH 0.6590 12 O3 3.3855 2.7905 -0.9877 O.2 1 UNCH -0.5700 13 O4 2.9432 3.0631 1.1817 O.3 1 UNCH -0.6500 14 H1 -0.0501 -3.1280 0.2108 H 1 UNCH 0.0000 15 H2 -1.9449 -1.3775 1.6187 H 1 UNCH 0.4500 16 H3 -0.7742 -2.1830 2.4351 H 1 UNCH 0.4500 17 H4 -1.9082 -3.0903 1.5648 H 1 UNCH 0.4500 18 H5 -0.0064 -1.1883 -1.4436 H 1 UNCH 0.0000 19 H6 -1.6043 -1.8994 -1.2093 H 1 UNCH 0.0000 20 H7 1.3455 0.8721 -1.6492 H 1 UNCH 0.0000 21 H8 1.1257 2.4702 -2.3346 H 1 UNCH 0.0000 22 H9 0.8479 1.7804 0.6456 H 1 UNCH 0.0000 23 H10 0.5599 3.3955 -0.0592 H 1 UNCH 0.0000 24 H11 3.9157 3.1642 1.1245 H 1 UNCH 0.5000 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 14 1 7 5 15 1 8 5 16 1 9 5 17 1 10 6 7 1 11 6 18 1 12 6 19 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 20 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 2 22 11 13 1 23 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE @MOLECULE CUVGAB 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 0.2711 1.3119 5.5260 P 1 CUVG 0.9712 2 O1 1.3020 1.8936 4.4238 O.3 1 CUVG -0.7712 3 O2 -0.0504 2.3026 6.5999 O.2 1 CUVG -0.7000 4 O3 2.0710 -0.5619 5.0864 O.3 1 CUVG -0.6800 5 O4 -2.2962 0.7823 5.5242 O.3 1 CUVG -0.6800 6 C1 0.9764 -0.2985 5.9843 C.3 1 CUVG 0.2800 7 C2 -0.1452 -1.3142 5.6934 C.3 1 CUVG 0.0000 8 C3 -0.8660 -0.8272 4.4200 C.3 1 CUVG 0.0000 9 C4 -1.1741 0.6662 4.6333 C.3 1 CUVG 0.2800 10 C5 1.4915 -0.3839 7.4064 C.3 1 CUVG 0.0000 11 C6 -1.5182 1.3869 3.3451 C.3 1 CUVG 0.0000 12 H1 1.1089 2.8194 4.1662 H 1 CUVG 0.5000 13 H3 2.3450 0.3052 4.7161 H 1 CUVG 0.4000 14 H4 -2.1656 1.5969 6.0538 H 1 CUVG 0.4000 15 H21 0.2509 -2.3237 5.5408 H 1 CUVG 0.0000 16 H22 -0.8619 -1.3424 6.5225 H 1 CUVG 0.0000 17 H31 -0.2034 -0.9634 3.5574 H 1 CUVG 0.0000 18 H32 -1.7781 -1.4105 4.2560 H 1 CUVG 0.0000 19 H51 2.2901 0.3486 7.5664 H 1 CUVG 0.0000 20 H52 0.6975 -0.1785 8.1308 H 1 CUVG 0.0000 21 H53 1.9154 -1.3719 7.6145 H 1 CUVG 0.0000 22 H61 -2.4256 0.9733 2.8923 H 1 CUVG 0.0000 23 H62 -1.7119 2.4469 3.5421 H 1 CUVG 0.0000 24 H63 -0.7023 1.3238 2.6189 H 1 CUVG 0.0000 @BOND 1 1 9 1 2 1 6 1 3 1 3 2 4 1 2 1 5 2 12 1 6 4 13 1 7 4 6 1 8 5 14 1 9 5 9 1 10 6 10 1 11 6 7 1 12 7 16 1 13 7 15 1 14 7 8 1 15 8 18 1 16 8 17 1 17 8 9 1 18 9 11 1 19 10 21 1 20 10 20 1 21 10 19 1 22 11 24 1 23 11 23 1 24 11 22 1 @SUBSTRUCTURE 1 CUVG 1 @COMMENT COMMENT 1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE @MOLECULE CUVJOS 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.9250 -4.7746 13.8897 N.3 1 CHGB -0.4820 2 N2 -8.7096 -3.7189 14.4561 N.3 1 CHGB -0.6410 3 C3 -10.1657 -4.0321 14.2807 C.3 1 CHGB 0.5030 4 H11 -6.9143 -4.5764 13.8655 H 1 CHGB 0.3600 5 H21 -8.0096 -5.6747 14.3834 H 1 CHGB 0.3600 6 H12 -8.5035 -3.5598 15.4589 H 1 CHGB 0.4500 7 H22 -8.5181 -2.8200 13.9759 H 1 CHGB 0.4500 8 H13 -10.3745 -4.1295 13.2119 H 1 CHGB 0.0000 9 H23 -10.3896 -4.9543 14.8235 H 1 CHGB 0.0000 10 H33 -10.7262 -3.1954 14.7040 H 1 CHGB 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 2 3 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT 1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K) @MOLECULE CUYRAP 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.8829 -4.2706 13.7293 O.3 1 UNCH -0.2800 2 O2 -13.1347 -4.3028 12.0880 O.2 1 UNCH -0.5700 3 O3 -6.4339 -4.1868 12.4835 O.3 1 UNCH -0.3625 4 O4 -7.4251 -4.2251 17.1760 O.3 1 UNCH -0.3625 5 C2 -10.7839 -4.2627 12.3635 C.2 1 UNCH 0.0550 6 C3 -9.4483 -4.2377 12.0048 C.2 1 UNCH -0.1500 7 C4 -7.3171 -4.2070 13.5283 C.2 1 UNCH 0.0825 8 C5 -6.9723 -4.2070 14.8914 C.2 1 UNCH -0.1500 9 C6 -7.9432 -4.2286 15.9057 C.2 1 UNCH 0.0825 10 C7 -9.3034 -4.2511 15.5912 C.2 1 UNCH -0.1500 11 C8 -9.6204 -4.2506 14.2349 C.2 1 UNCH 0.1400 12 C9 -8.6888 -4.2297 13.2085 C.2 1 UNCH 0.0000 13 C10 -12.0091 -4.2808 11.5893 C.2 1 UNCH 0.5940 14 C11 -11.8531 -4.2714 10.0876 C.3 1 UNCH 0.0610 15 C12 -5.0492 -4.1639 12.8076 C.3 1 UNCH 0.2800 16 C13 -8.3579 -4.2463 18.2506 C.3 1 UNCH 0.2800 17 H3 -9.0485 -4.2262 11.0004 H 1 UNCH 0.1500 18 H5 -5.9316 -4.1901 15.2032 H 1 UNCH 0.1500 19 H7 -10.0948 -4.2683 16.3273 H 1 UNCH 0.1500 20 H111 -11.3021 -5.1578 9.7615 H 1 UNCH 0.0000 21 H112 -11.3337 -3.3633 9.7695 H 1 UNCH 0.0000 22 H121 -4.4869 -4.1498 11.8690 H 1 UNCH 0.0000 23 H122 -4.7573 -5.0652 13.3566 H 1 UNCH 0.0000 24 H131 -7.7899 -4.2405 19.1858 H 1 UNCH 0.0000 25 H132 -8.9919 -3.3535 18.2403 H 1 UNCH 0.0000 26 H114 -12.8410 -4.2867 9.6174 H 1 UNCH 0.0000 27 H124 -4.7891 -3.2578 13.3646 H 1 UNCH 0.0000 28 H134 -8.9601 -5.1607 18.2323 H 1 UNCH 0.0000 @BOND 1 1 5 1 2 1 11 1 3 2 13 2 4 3 7 1 5 3 15 1 6 4 9 1 7 4 16 1 8 5 6 2 9 5 13 1 10 6 12 1 11 6 17 1 12 7 8 2 13 7 12 1 14 8 9 1 15 8 18 1 16 9 10 2 17 10 11 1 18 10 19 1 19 11 12 2 20 13 14 1 21 14 20 1 22 14 21 1 23 14 26 1 24 15 22 1 25 15 23 1 26 15 27 1 27 16 24 1 28 16 25 1 29 16 28 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A @MOLECULE CYANAM01 5 4 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.6629 -3.9830 13.6271 N.3 1 UNCH -0.9660 2 N2 -8.9020 -5.0695 15.8536 N.1 1 UNCH -0.5571 3 C1 -8.7849 -4.5586 14.8239 C.1 1 UNCH 0.6831 4 H1 -8.1204 -4.4494 12.8944 H 1 UNCH 0.4200 5 H2 -9.4366 -3.4267 13.2521 H 1 UNCH 0.4200 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 3 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CYANAMIDE (AT 108 DEG.K) @MOLECULE CYGUAN01 32 33 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -12.0017 -3.0646 10.1904 CL 1 CYGU -0.1770 2 N1 -8.6693 -4.3083 14.8823 N.2 1 CYGU -0.6929 3 C1 -7.5194 -3.4519 15.2508 C.3 1 CYGU 0.8586 4 N2 -7.3224 -3.6251 16.6673 N.3 1 CYGU -0.8191 5 C2 -7.5433 -4.8136 17.2470 C.2 1 CYGU 0.5500 6 N3 -8.3272 -5.6984 16.7484 N.2 1 CYGU -0.6510 7 C3 -8.9808 -5.3729 15.6214 C.2 1 CYGU 0.9098 8 C4 -6.2583 -3.9069 14.5105 C.3 1 CYGU 0.0000 9 C5 -7.7901 -1.9634 15.0015 C.3 1 CYGU 0.0000 10 N4 -6.9157 -4.9744 18.4274 N.3 1 CYGU -0.8500 11 N5 -9.9524 -6.2036 15.3109 N.3 1 CYGU -0.7544 12 C6 -9.4273 -4.0093 13.7849 C.2 1 CYGU 0.3490 13 C7 -8.9933 -4.3366 12.4949 C.2 1 CYGU -0.1500 14 C8 -9.7889 -4.0421 11.3825 C.2 1 CYGU -0.1500 15 C9 -11.0254 -3.4230 11.5563 C.2 1 CYGU 0.1770 16 C10 -11.4754 -3.1011 12.8347 C.2 1 CYGU -0.1500 17 C11 -10.6799 -3.3975 13.9453 C.2 1 CYGU -0.1500 18 H1 -6.3182 -3.6904 13.4396 H 1 CYGU 0.0000 19 H2 -6.0964 -4.9852 14.6211 H 1 CYGU 0.0000 20 H3 -5.3675 -3.3990 14.8983 H 1 CYGU 0.0000 21 H4 -7.9101 -1.7404 13.9360 H 1 CYGU 0.0000 22 H5 -6.9629 -1.3457 15.3714 H 1 CYGU 0.0000 23 H6 -8.6975 -1.6329 15.5203 H 1 CYGU 0.0000 24 H7 -6.6208 -3.0300 17.0908 H 1 CYGU 0.4000 25 H8 -5.9686 -4.6282 18.5182 H 1 CYGU 0.4000 26 H9 -7.0039 -5.9094 18.8174 H 1 CYGU 0.4000 27 H10 -10.0902 -6.9675 15.9583 H 1 CYGU 0.4500 28 H11 -10.5309 -6.1175 14.4931 H 1 CYGU 0.4500 29 H12 -8.0426 -4.8394 12.3364 H 1 CYGU 0.1500 30 H13 -9.4420 -4.2993 10.3829 H 1 CYGU 0.1500 31 H14 -12.4404 -2.6155 12.9704 H 1 CYGU 0.1500 32 H15 -11.0383 -3.1319 14.9384 H 1 CYGU 0.1500 @BOND 1 1 15 1 2 2 12 1 3 2 7 2 4 2 3 1 5 3 9 1 6 3 8 1 7 3 4 1 8 4 24 1 9 4 5 am 10 5 10 am 11 5 6 2 12 6 7 am 13 7 11 am 14 8 20 1 15 8 19 1 16 8 18 1 17 9 23 1 18 9 22 1 19 9 21 1 20 10 26 1 21 10 25 1 22 11 28 1 23 11 27 1 24 12 17 2 25 12 13 1 26 13 29 1 27 13 14 2 28 14 30 1 29 14 15 1 30 15 16 2 31 16 31 1 32 16 17 1 33 17 32 1 @SUBSTRUCTURE 1 CYGU 1 @COMMENT COMMENT 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T @MOLECULE DABHAP 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0187 -7.6751 13.3460 C.2 1 DABH 0.1000 2 C2 -6.7736 -7.1913 13.7626 C.2 1 DABH -0.1500 3 C3 -6.6797 -6.2325 14.7745 C.2 1 DABH -0.1500 4 C4 -7.8436 -5.7851 15.4011 C.2 1 DABH -0.0090 5 C5 -9.0900 -6.3026 15.0422 C.2 1 DABH -0.1500 6 C6 -9.1673 -7.2614 14.0293 C.2 1 DABH -0.1500 7 N7 -8.0913 -8.7190 12.4181 N.3 1 DABH -0.9000 8 S8 -7.7546 -4.5393 16.6739 S.1 1 DABH 1.4970 9 O9 -6.4305 -3.9502 16.6171 O.2 1 DABH -0.6500 10 O10 -8.2055 -5.1937 17.8862 O.2 1 DABH -0.6500 11 N11 -8.8593 -3.4349 16.2477 N.2 1 DABH -0.6380 12 C12 -8.7500 -2.6489 15.2239 C.2 1 DABH 0.4856 13 C13 -7.6502 -2.5720 14.2239 C.2 1 DABH -0.1356 14 C14 -7.7843 -1.6851 13.2210 C.2 1 DABH 0.2477 15 N15 -8.8658 -0.8373 13.0531 N.2 1 DABH -0.6210 16 C16 -9.8114 -0.9006 13.9441 C.2 1 DABH 0.4390 17 N17 -9.7761 -1.7683 15.0007 N.3 1 DABH -0.5000 18 O18 -6.7386 -1.6464 12.3046 O.3 1 DABH -0.3567 19 C19 -6.8708 -0.6400 11.3062 C.3 1 DABH 0.2800 20 C20 -11.0025 0.0091 13.8065 C.3 1 DABH 0.0610 21 H2 -5.8617 -7.5610 13.2998 H 1 DABH 0.1500 22 H3 -5.7029 -5.8580 15.0719 H 1 DABH 0.1500 23 H5 -9.9931 -5.9846 15.5575 H 1 DABH 0.1500 24 H6 -10.1350 -7.6887 13.7780 H 1 DABH 0.1500 25 H7 -7.3126 -8.7513 11.7674 H 1 DABH 0.4000 26 H71 -8.9885 -8.7990 11.9501 H 1 DABH 0.4000 27 H13 -6.7702 -3.1917 14.2948 H 1 DABH 0.1500 28 H17 -10.5310 -1.7774 15.6730 H 1 DABH 0.4000 29 H19 -7.7529 -0.8180 10.6819 H 1 DABH 0.0000 30 H191 -5.9884 -0.6904 10.6613 H 1 DABH 0.0000 31 H192 -6.9025 0.3589 11.7544 H 1 DABH 0.0000 32 H20 -10.8696 0.6966 12.9668 H 1 DABH 0.0000 33 H201 -11.1285 0.5869 14.7265 H 1 DABH 0.0000 34 H202 -11.8993 -0.5938 13.6383 H 1 DABH 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 22 1 8 4 5 1 9 4 8 1 10 5 6 2 11 5 23 1 12 6 24 1 13 7 25 1 14 7 26 1 15 8 9 2 16 8 10 2 17 8 11 1 18 11 12 2 19 12 13 1 20 12 17 am 21 13 14 2 22 13 27 1 23 14 15 1 24 14 18 1 25 15 16 2 26 16 17 am 27 16 20 1 28 17 28 1 29 18 19 1 30 19 29 1 31 19 30 1 32 19 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @SUBSTRUCTURE 1 DABH 1 @COMMENT COMMENT N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO @MOLECULE DABLIB 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.6439 -3.8111 15.5442 C.3 1 UNCH -0.1950 2 C2 -10.4429 -4.2337 14.3550 C.3 1 UNCH 0.1900 3 C3 -8.8840 -4.8330 16.3097 C.3 1 UNCH 0.4634 4 F1 -8.8840 -4.8064 17.6847 F 1 UNCH -0.2317 5 F2 -8.8840 -6.1531 15.9240 F 1 UNCH -0.2317 6 H1 -10.1575 -3.0599 16.1320 H 1 UNCH 0.1000 7 H2 -11.1032 -3.4099 14.0575 H 1 UNCH 0.0000 8 C1B -8.1242 -3.8111 15.5442 C.3 1 UNCH -0.1950 9 C1J -9.6439 -4.6563 13.1658 C.3 1 UNCH -0.1950 10 H2J -11.1032 -5.0575 14.6525 H 1 UNCH 0.0000 11 C2H -7.3251 -4.2337 14.3550 C.3 1 UNCH 0.1900 12 H1B -7.6105 -3.0599 16.1320 H 1 UNCH 0.1000 13 C1H -8.1242 -4.6563 13.1658 C.3 1 UNCH -0.1950 14 C3H -8.8840 -3.6344 12.4003 C.3 1 UNCH 0.4634 15 H1J -10.1575 -5.4075 12.5780 H 1 UNCH 0.1000 16 H2H -6.6648 -5.0575 14.6525 H 1 UNCH 0.0000 17 H2B -6.6648 -3.4099 14.0575 H 1 UNCH 0.0000 18 H1H -7.6105 -5.4075 12.5780 H 1 UNCH 0.1000 19 F1H -8.8840 -3.6610 11.0253 F 1 UNCH -0.2317 20 F2H -8.8840 -2.3143 12.7860 F 1 UNCH -0.2317 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 8 1 5 2 7 1 6 2 9 1 7 2 10 1 8 3 4 1 9 3 5 1 10 3 8 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 9 15 1 16 11 13 1 17 11 16 1 18 11 17 1 19 13 14 1 20 13 18 1 21 14 19 1 22 14 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S @MOLECULE DACSAB 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 4.0408 -2.1803 6.8379 F 1 DACL -0.3290 2 O11 4.6238 -1.3311 4.5420 O.2 1 DACL -0.7000 3 O1 3.2670 -3.5212 4.9114 O.3 1 DACL -0.5512 4 P2 3.5566 -1.9957 5.3552 P 1 DACL 1.5681 5 N3 2.0798 -1.2867 5.4513 N.3 1 DACL -0.8079 6 C4 1.0743 -2.0431 6.1891 C.3 1 DACL 0.2700 7 C5 0.9576 -3.4634 5.6237 C.3 1 DACL 0.0000 8 C6 2.2868 -4.2061 5.6702 C.3 1 DACL 0.2800 9 C7 2.0606 0.1671 5.6657 C.3 1 DACL 0.4135 10 C8 0.7920 0.8182 5.0896 C.3 1 DACL 0.0000 11 C9 2.3699 0.5904 7.0955 C.2 1 DACL -0.1435 12 C10 1.3748 0.7184 8.0778 C.2 1 DACL -0.1500 13 C11 1.7008 1.0978 9.3824 C.2 1 DACL -0.1500 14 C12 3.0256 1.3525 9.7266 C.2 1 DACL -0.1500 15 C13 4.0264 1.2281 8.7675 C.2 1 DACL -0.1500 16 C14 3.7020 0.8503 7.4631 C.2 1 DACL -0.1500 17 H31 2.6416 -4.3212 6.7001 H 1 DACL 0.0000 18 H32 2.1697 -5.2074 5.2445 H 1 DACL 0.0000 19 H41 1.3369 -2.1031 7.2517 H 1 DACL 0.0000 20 H42 0.0842 -1.5832 6.1169 H 1 DACL 0.0000 21 H51 0.2048 -4.0219 6.1911 H 1 DACL 0.0000 22 H52 0.6109 -3.4043 4.5842 H 1 DACL 0.0000 23 H7 2.8598 0.5889 5.0397 H 1 DACL 0.0000 24 H81 -0.1233 0.5281 5.6134 H 1 DACL 0.0000 25 H82 0.6687 0.5516 4.0336 H 1 DACL 0.0000 26 H83 0.8643 1.9108 5.1461 H 1 DACL 0.0000 27 H10 0.3320 0.5206 7.8446 H 1 DACL 0.1500 28 H11 0.9188 1.1936 10.1314 H 1 DACL 0.1500 29 H12 3.2786 1.6466 10.7417 H 1 DACL 0.1500 30 H13 5.0624 1.4234 9.0326 H 1 DACL 0.1500 31 H14 4.5043 0.7587 6.7318 H 1 DACL 0.1500 @BOND 1 1 4 1 2 2 4 2 3 3 4 1 4 3 8 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 1 9 6 19 1 10 6 20 1 11 7 8 1 12 7 21 1 13 7 22 1 14 8 17 1 15 8 18 1 16 9 10 1 17 9 11 1 18 9 23 1 19 10 24 1 20 10 25 1 21 10 26 1 22 11 12 2 23 11 16 1 24 12 13 1 25 12 27 1 26 13 14 2 27 13 28 1 28 14 15 1 29 14 29 1 30 15 16 2 31 15 30 1 32 16 31 1 @SUBSTRUCTURE 1 DACL 1 @COMMENT COMMENT 2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO @MOLECULE DACYIP 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S9 -10.8981 -2.1527 14.3550 S.2 1 UNCH -0.6773 2 P1 -9.3411 -3.3444 14.3550 P 1 UNCH 1.0072 3 N7 -7.8483 -2.5926 14.3550 N.3 1 UNCH -0.8079 4 C2 -9.3982 -4.7568 15.5540 C.3 1 UNCH -0.0310 5 C3 -10.0212 -5.5847 14.3549 C.3 1 UNCH 0.0000 6 C4 -10.3856 -4.6108 16.7207 C.3 1 UNCH 0.0000 7 C5 -8.0576 -5.2422 16.1139 C.3 1 UNCH 0.0000 8 C6 -9.7856 -7.0927 14.3549 C.3 1 UNCH 0.0000 9 C8 -7.5106 -1.8009 15.5413 C.3 1 UNCH 0.2700 10 H31 -11.1189 -5.4715 14.3549 H 1 UNCH 0.0000 11 H41 -11.3956 -4.3633 16.3819 H 1 UNCH 0.0000 12 H42 -10.4587 -5.5456 17.2876 H 1 UNCH 0.0000 13 H43 -10.0580 -3.8225 17.4067 H 1 UNCH 0.0000 14 H51 -7.2747 -5.3035 15.3602 H 1 UNCH 0.0000 15 H52 -7.6957 -4.5703 16.8983 H 1 UNCH 0.0000 16 H53 -8.1597 -6.2349 16.5660 H 1 UNCH 0.0000 17 H61 -8.7206 -7.3424 14.3549 H 1 UNCH 0.0000 18 H62 -10.2397 -7.5513 13.4704 H 1 UNCH 0.0000 19 H81 -6.4429 -1.5565 15.5565 H 1 UNCH 0.0000 20 H82 -7.7212 -2.3599 16.4564 H 1 UNCH 0.0000 21 H83 -8.0845 -0.8690 15.5851 H 1 UNCH 0.0000 22 C2G -9.3982 -4.7568 13.1559 C.3 1 UNCH -0.0310 23 C8G -7.5106 -1.8008 13.1687 C.3 1 UNCH 0.2700 24 H62G -10.2397 -7.5513 15.2394 H 1 UNCH 0.0000 25 C4G -10.3856 -4.6107 11.9892 C.3 1 UNCH 0.0000 26 C5G -8.0576 -5.2421 12.5960 C.3 1 UNCH 0.0000 27 H81G -6.4429 -1.5564 13.1535 H 1 UNCH 0.0000 28 H82G -7.7212 -2.3598 12.2536 H 1 UNCH 0.0000 29 H83G -8.0845 -0.8690 13.1249 H 1 UNCH 0.0000 30 H41G -11.3956 -4.3632 12.3280 H 1 UNCH 0.0000 31 H42G -10.4587 -5.5455 11.4222 H 1 UNCH 0.0000 32 H43G -10.0580 -3.8224 11.3032 H 1 UNCH 0.0000 33 H51G -7.2747 -5.3034 13.3496 H 1 UNCH 0.0000 34 H52G -7.6957 -4.5701 11.8116 H 1 UNCH 0.0000 35 H53G -8.1597 -6.2348 12.1438 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 22 1 5 3 9 1 6 3 23 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 10 1 12 5 22 1 13 6 11 1 14 6 12 1 15 6 13 1 16 7 14 1 17 7 15 1 18 7 16 1 19 8 17 1 20 8 18 1 21 8 24 1 22 9 19 1 23 9 20 1 24 9 21 1 25 22 25 1 26 22 26 1 27 23 27 1 28 23 28 1 29 23 29 1 30 25 30 1 31 25 31 1 32 25 32 1 33 26 33 1 34 26 34 1 35 26 35 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN @MOLECULE DADDAN 32 34 1 0 0 SMALL USER_CHARGES @ATOM 1 O10 -6.8341 -3.2079 13.5407 O.3 1 UNCH -0.4300 2 O11 -7.1703 -4.1615 11.4702 O.2 1 UNCH -0.5700 3 O14 -7.2166 -5.5541 16.2646 O.2 1 UNCH -0.5700 4 O15 -8.7818 -4.7209 14.8023 O.3 1 UNCH -0.4300 5 N4 -10.9957 -2.3838 14.8349 N.3 1 UNCH -0.8100 6 C1 -9.0176 -2.2015 13.5125 C.2 1 UNCH -0.2764 7 C2 -10.0614 -2.1332 12.6785 C.2 1 UNCH -0.2882 8 C3 -11.3532 -2.2394 13.4113 C.3 1 UNCH 0.4082 9 C5 -11.4487 -3.6599 15.4034 C.3 1 UNCH 0.2700 10 C6 -10.3881 -4.0020 16.4368 C.3 1 UNCH 0.0000 11 C7 -9.1057 -3.6452 15.7043 C.3 1 UNCH 0.2800 12 C8 -9.4992 -2.3721 14.9203 C.3 1 UNCH 0.4082 13 C9 -7.5768 -2.0489 13.1515 C.3 1 UNCH 0.4182 14 C11 -6.7648 -4.2103 12.6222 C.2 1 UNCH 0.6590 15 C12 -6.1644 -5.4433 13.2534 C.3 1 UNCH 0.0610 16 C13 -7.2367 -6.2628 13.9548 C.3 1 UNCH 0.0610 17 C14 -7.7401 -5.5138 15.1613 C.2 1 UNCH 0.6590 18 H2 -9.9976 -1.9937 11.6085 H 1 UNCH 0.1500 19 H7 -8.2838 -3.4317 16.3970 H 1 UNCH 0.0000 20 H8 -9.2282 -1.4887 15.5125 H 1 UNCH 0.0000 21 H31 -11.9471 -3.0731 13.0208 H 1 UNCH 0.0000 22 H32 -11.9334 -1.3203 13.2773 H 1 UNCH 0.0000 23 H51 -12.4391 -3.5601 15.8575 H 1 UNCH 0.0000 24 H52 -11.4927 -4.4619 14.6551 H 1 UNCH 0.0000 25 H61 -10.5091 -3.3776 17.3300 H 1 UNCH 0.0000 26 H62 -10.4369 -5.0560 16.7265 H 1 UNCH 0.0000 27 H91 -7.4382 -1.8272 12.0864 H 1 UNCH 0.0000 28 H92 -7.1570 -1.1987 13.7003 H 1 UNCH 0.0000 29 H121 -5.6942 -6.0323 12.4580 H 1 UNCH 0.0000 30 H122 -5.3628 -5.1434 13.9385 H 1 UNCH 0.0000 31 H131 -8.0767 -6.4933 13.2894 H 1 UNCH 0.0000 32 H132 -6.8299 -7.2207 14.2970 H 1 UNCH 0.0000 @BOND 1 1 13 1 2 1 14 1 3 2 14 2 4 3 17 2 5 4 11 1 6 4 17 1 7 5 8 1 8 5 9 1 9 5 12 1 10 6 7 2 11 6 12 1 12 6 13 1 13 7 8 1 14 7 18 1 15 8 21 1 16 8 22 1 17 9 10 1 18 9 23 1 19 9 24 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 12 1 24 11 19 1 25 12 20 1 26 13 27 1 27 13 28 1 28 14 15 1 29 15 16 1 30 15 29 1 31 15 30 1 32 16 17 1 33 16 31 1 34 16 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU @MOLECULE DADLAV 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -11.2662 -4.8811 16.2773 O.2 1 DADG -0.5700 2 O2 -8.3476 -5.5883 11.9040 O.2 1 DADG -0.5700 3 N1 -8.9503 -4.6365 16.2933 N.3 1 DADG -0.5390 4 N2 -10.9942 -4.9719 13.3328 N.3 1 DADG -0.9000 5 C1 -10.1907 -4.7861 15.7157 C.2 1 DADG 0.6156 6 C2 -9.9603 -4.8380 14.2292 C.2 1 DADG 0.1144 7 C3 -8.6276 -4.7455 14.0839 C.2 1 DADG 0.0144 8 C4 -7.9621 -4.6250 15.3581 C.2 1 DADG 0.1090 9 C5 -8.0070 -4.7526 12.7429 C.2 1 DADG 0.4946 10 C6 -6.9732 -3.7061 12.4229 C.3 1 DADG 0.0610 11 C7 -6.6666 -4.5519 15.6637 C.2 1 DADG -0.3000 12 H1 -8.8270 -4.5962 17.2942 H 1 DADG 0.3700 13 H2 -10.6975 -5.4424 12.4755 H 1 DADG 0.4000 14 H3 -11.8077 -5.4118 13.7646 H 1 DADG 0.4000 15 H4 -6.3344 -4.4793 16.6950 H 1 DADG 0.1500 16 H5 -5.8887 -4.5774 14.9090 H 1 DADG 0.1500 17 H6 -7.0247 -2.8693 13.1246 H 1 DADG 0.0000 18 H7 -7.1673 -3.3098 11.4219 H 1 DADG 0.0000 19 H8 -5.9770 -4.1538 12.4548 H 1 DADG 0.0000 @BOND 1 1 5 2 2 2 9 2 3 3 5 am 4 3 8 1 5 3 12 1 6 4 6 1 7 4 13 1 8 4 14 1 9 5 6 1 10 6 7 2 11 7 8 1 12 7 9 1 13 8 11 2 14 9 10 1 15 10 17 1 16 10 18 1 17 10 19 1 18 11 15 1 19 11 16 1 @SUBSTRUCTURE 1 DADG 1 @COMMENT COMMENT 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE @MOLECULE DADLEZ 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.8268 -2.8771 13.2158 O.3 1 DADL -0.2267 2 C1 -8.1312 -2.5808 14.3505 C.2 1 DADL 0.5856 3 C2 -8.2188 -3.6592 15.3571 C.2 1 DADL 0.1144 4 C3 -9.0234 -4.5519 14.7907 C.2 1 DADL 0.0144 5 C4 -9.4223 -4.1039 13.4961 C.2 1 DADL 0.0767 6 N1 -7.5016 -1.4656 14.4726 N.2 1 DADL -0.8500 7 N2 -7.5706 -3.5896 16.5649 N.3 1 DADL -0.9000 8 C5 -9.3793 -5.8117 15.4725 C.2 1 DADL 0.4946 9 O2 -9.7559 -5.7983 16.6453 O.2 1 DADL -0.5700 10 C6 -10.2658 -4.6693 12.6281 C.2 1 DADL -0.3000 11 C7 -9.2496 -7.1037 14.7104 C.3 1 DADL 0.0610 12 H1 -8.6270 -6.9791 13.8204 H 1 DADL 0.0000 13 H2 -8.7659 -7.8468 15.3511 H 1 DADL 0.0000 14 H3 -10.2414 -7.4575 14.4189 H 1 DADL 0.0000 15 H4 -8.0731 -4.0867 17.3019 H 1 DADL 0.4000 16 H5 -7.3569 -2.6208 16.8101 H 1 DADL 0.4000 17 H6 -10.7781 -5.6037 12.8245 H 1 DADL 0.1500 18 H7 -10.4803 -4.1831 11.6805 H 1 DADL 0.1500 19 H8 -7.6395 -0.9437 13.6002 H 1 DADL 0.4000 @BOND 1 1 5 1 2 1 2 1 3 2 6 2 4 2 3 1 5 3 7 1 6 3 4 2 7 4 8 1 8 4 5 1 9 5 10 2 10 6 19 1 11 7 16 1 12 7 15 1 13 8 11 1 14 8 9 2 15 10 18 1 16 10 17 1 17 11 14 1 18 11 13 1 19 11 12 1 @SUBSTRUCTURE 1 DADL 1 @COMMENT COMMENT 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN @MOLECULE DAFKIE 22 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.3452 -4.0013 14.3136 C.2 1 UNCH 0.1790 2 C2 -8.2754 -3.1375 14.5654 C.2 1 UNCH -0.1500 3 C3 -7.3271 -2.8707 13.5737 C.2 1 UNCH -0.1500 4 C4 -7.4470 -3.4512 12.3053 C.2 1 UNCH -0.1435 5 C5 -8.5161 -4.3186 12.0518 C.2 1 UNCH -0.1500 6 C6 -9.4620 -4.5827 13.0462 C.2 1 UNCH -0.1500 7 C7 -6.4118 -3.1931 11.2507 C.3 1 UNCH 0.1435 8 C8 -11.6796 -4.6230 17.5657 C.3 1 UNCH 0.3001 9 N1 -10.3068 -4.2366 15.3108 N.2 1 UNCH -0.1790 10 N2 -10.1363 -5.3661 15.8108 N.2 1 UNCH -0.0620 11 N3 -11.0512 -5.6616 16.7796 N.3 1 UNCH -0.6081 12 H2 -8.1795 -2.6757 15.5443 H 1 UNCH 0.1500 13 H3 -6.4967 -2.2053 13.7984 H 1 UNCH 0.1500 14 H5 -8.6223 -4.7931 11.0789 H 1 UNCH 0.1500 15 H6 -10.2951 -5.2493 12.8389 H 1 UNCH 0.1500 16 H71 -5.9831 -2.1915 11.3611 H 1 UNCH 0.0000 17 H72 -5.6085 -3.9324 11.3262 H 1 UNCH 0.0000 18 H73 -6.8519 -3.2490 10.2495 H 1 UNCH 0.0000 19 H81 -12.3420 -5.1039 18.2901 H 1 UNCH 0.0000 20 H82 -10.9115 -4.0572 18.0992 H 1 UNCH 0.0000 21 H83 -12.2731 -3.9686 16.9223 H 1 UNCH 0.0000 22 H31 -10.7857 -6.5062 17.2759 H 1 UNCH 0.3700 @BOND 1 1 2 2 2 1 6 1 3 1 9 1 4 2 3 1 5 2 12 1 6 3 4 2 7 3 13 1 8 4 5 1 9 4 7 1 10 5 6 2 11 5 14 1 12 6 15 1 13 7 16 1 14 7 17 1 15 7 18 1 16 8 11 1 17 8 19 1 18 8 20 1 19 8 21 1 20 9 10 2 21 10 11 1 22 11 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-METHYL-1-P-TOLYL-TRIAZENE @MOLECULE DAFPUV 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0624 -5.7775 12.4290 O.3 1 DAFN 0.2418 2 O2 -9.6793 -2.8057 15.2592 O.3 1 DAFN -0.5200 3 O3 -9.9812 -2.3104 13.1371 O.2 1 DAFN -0.5200 4 N1 -8.8129 -4.6018 12.4121 N.2 1 DAFN -0.4097 5 N2 -7.6450 -6.0953 13.7187 N.2 1 DAFN -0.4097 6 N3 -9.5446 -3.0314 14.0455 N.2 1 DAFN 0.9610 7 N4 -7.9213 -5.0663 15.8336 N.3 1 DAFN -0.8830 8 C1 -8.8324 -4.2193 13.6927 C.2 1 DAFN 0.3678 9 C2 -8.1205 -5.1246 14.4998 C.2 1 DAFN 0.3718 10 H1 -7.5544 -5.8844 16.3116 H 1 DAFN 0.4000 11 H2 -8.4667 -4.4448 16.4296 H 1 DAFN 0.4000 @BOND 1 1 4 1 2 1 5 1 3 2 6 1 4 3 6 2 5 4 8 2 6 5 9 2 7 6 8 am 8 7 9 am 9 7 10 1 10 7 11 1 11 8 9 1 @SUBSTRUCTURE 1 DAFN 1 @COMMENT COMMENT 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) @MOLECULE DAGTUA 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.5926 -4.3934 15.8428 S.1 1 UNCH 1.3328 2 S2 -7.7405 -6.1904 14.4217 S.1 1 UNCH 1.3328 3 O1 -7.4152 -3.7047 13.8781 O.3 1 UNCH -0.1970 4 O2 -6.3612 -6.3083 14.8582 O.2 1 UNCH -0.6500 5 O3 -9.8604 -3.1117 13.7450 O.3 1 UNCH -0.1970 6 O4 -11.9851 -4.3224 15.4391 O.2 1 UNCH -0.6500 7 O5 -10.1347 -5.4191 16.7566 O.2 1 UNCH -0.6500 8 O6 -8.7482 -7.1233 14.8811 O.2 1 UNCH -0.6500 9 N1 -8.2600 -4.5431 14.7011 N.3 1 UNCH -0.2210 10 N2 -9.6064 -4.3779 14.3976 N.3 1 UNCH -0.2210 11 C1 -10.1714 -2.8268 16.5850 C.3 1 UNCH 0.1052 12 C2 -7.7454 -6.2739 12.6397 C.3 1 UNCH 0.1052 13 C3 -6.5286 -2.9940 14.7373 C.3 1 UNCH 0.2800 14 C4 -10.6193 -3.3675 12.5668 C.3 1 UNCH 0.2800 15 H1 -9.1013 -2.8021 16.7941 H 1 UNCH 0.0000 16 H2 -10.4688 -2.0106 15.9256 H 1 UNCH 0.0000 17 H3 -10.7249 -2.7493 17.5242 H 1 UNCH 0.0000 18 H4 -8.7517 -6.0714 12.2712 H 1 UNCH 0.0000 19 H5 -7.4551 -7.2892 12.3580 H 1 UNCH 0.0000 20 H6 -7.0208 -5.5681 12.2320 H 1 UNCH 0.0000 21 H7 -5.8544 -2.3994 14.1152 H 1 UNCH 0.0000 22 H8 -7.0933 -2.3164 15.3844 H 1 UNCH 0.0000 23 H9 -5.9299 -3.6810 15.3420 H 1 UNCH 0.0000 24 H10 -10.8574 -2.4083 12.0995 H 1 UNCH 0.0000 25 H11 -10.0313 -3.9618 11.8614 H 1 UNCH 0.0000 26 H12 -11.5551 -3.8814 12.8042 H 1 UNCH 0.0000 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 11 1 5 2 4 2 6 2 8 2 7 2 9 1 8 2 12 1 9 3 9 1 10 3 13 1 11 5 10 1 12 5 14 1 13 9 10 1 14 11 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 12 19 1 19 12 20 1 20 13 21 1 21 13 22 1 22 13 23 1 23 14 24 1 24 14 25 1 25 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C) @MOLECULE DAHBAP 23 23 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.5862 -5.5171 15.9336 O.3 1 UNCH -0.4355 2 O2 -6.0296 -6.0352 15.1908 O.2 1 UNCH -0.5700 3 O3 -10.1509 -2.2350 15.4694 O.2 1 UNCH -0.5700 4 N1 -7.9138 -4.7385 14.9675 N.3 1 UNCH -0.1335 5 N2 -10.9897 -4.1224 14.4391 N.3 1 UNCH -0.6602 6 C6 -8.5661 -3.6403 14.4631 C.2 1 UNCH 0.1234 7 C5 -7.9244 -2.8237 13.6094 C.2 1 UNCH -0.1500 8 C4 -6.5633 -3.1194 13.2161 C.2 1 UNCH -0.1500 9 C3 -5.9176 -4.1847 13.7144 C.2 1 UNCH -0.1356 10 C2 -6.6083 -5.0762 14.6864 C.2 1 UNCH 0.6156 11 C7 -9.9607 -3.2838 14.8514 C.2 1 UNCH 0.6156 12 C8 -12.3269 -3.8800 14.9520 C.3 1 UNCH 0.3001 13 C9 -10.8069 -5.3614 13.6968 C.3 1 UNCH 0.3001 14 H3 -8.4003 -1.9325 13.2101 H 1 UNCH 0.1500 15 H4 -6.0767 -2.4495 12.5135 H 1 UNCH 0.1500 16 H5 -4.8976 -4.4355 13.4547 H 1 UNCH 0.1500 17 H1 -7.8651 -6.1000 16.2518 H 1 UNCH 0.4000 18 H81 -12.5761 -4.6719 15.6647 H 1 UNCH 0.0000 19 H82 -12.4095 -2.9143 15.4572 H 1 UNCH 0.0000 20 H83 -13.0365 -3.9017 14.1196 H 1 UNCH 0.0000 21 H91 -9.8679 -5.3745 13.1405 H 1 UNCH 0.0000 22 H92 -10.8270 -6.1985 14.4004 H 1 UNCH 0.0000 23 H93 -11.6264 -5.4720 12.9801 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 1 17 1 3 2 10 2 4 3 11 2 5 4 6 1 6 4 10 am 7 5 11 am 8 5 12 1 9 5 13 1 10 6 7 2 11 6 11 1 12 7 8 1 13 7 14 1 14 8 9 2 15 8 15 1 16 9 10 1 17 9 16 1 18 12 18 1 19 12 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE @MOLECULE DAHNAB 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.2809 -2.4716 15.7576 SI 1 UNCH 0.6116 2 CL1 -10.0801 -1.4752 15.8191 CL 1 UNCH -0.3701 3 C1 -6.9370 -1.2158 15.4848 C.3 1 UNCH -0.0805 4 C2 -8.3450 -3.6880 14.3082 C.3 1 UNCH -0.0805 5 C3 -8.0517 -3.3637 17.3705 C.3 1 UNCH -0.0805 6 H11 -6.9111 -0.4836 16.2977 H 1 UNCH 0.0000 7 H12 -7.0896 -0.6731 14.5468 H 1 UNCH 0.0000 8 H13 -5.9563 -1.6989 15.4370 H 1 UNCH 0.0000 9 H21 -7.3538 -4.1512 14.2299 H 1 UNCH 0.0000 10 H22 -8.4876 -3.1024 13.3915 H 1 UNCH 0.0000 11 H31 -8.8743 -4.0599 17.5599 H 1 UNCH 0.0000 12 H32 -7.1202 -3.9380 17.3696 H 1 UNCH 0.0000 13 H33 -8.0098 -2.6593 18.2070 H 1 UNCH 0.0000 14 C2A -9.4230 -4.7793 14.4018 C.3 1 UNCH -0.0805 15 SI1A -9.4872 -5.9957 12.9524 SI 1 UNCH 0.6116 16 H21A -10.4142 -4.3161 14.4801 H 1 UNCH 0.0000 17 H22A -9.2805 -5.3649 15.3184 H 1 UNCH 0.0000 18 CL1A -7.6879 -6.9921 12.8908 CL 1 UNCH -0.3701 19 C1A -10.8311 -7.2516 13.2252 C.3 1 UNCH -0.0805 20 C3A -9.7164 -5.1036 11.3395 C.3 1 UNCH -0.0805 21 H11A -10.8569 -7.9837 12.4123 H 1 UNCH 0.0000 22 H12A -10.6785 -7.7942 14.1632 H 1 UNCH 0.0000 23 H13A -11.8118 -6.7684 13.2730 H 1 UNCH 0.0000 24 H31A -8.8937 -4.4074 11.1501 H 1 UNCH 0.0000 25 H32A -10.6478 -4.5293 11.3404 H 1 UNCH 0.0000 26 H33A -9.7582 -5.8080 10.5030 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 14 1 11 5 11 1 12 5 12 1 13 5 13 1 14 14 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 15 19 1 19 15 20 1 20 19 21 1 21 19 22 1 22 19 23 1 23 20 24 1 24 20 25 1 25 20 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K) @MOLECULE DAJXER 31 34 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.2518 -4.1911 15.5587 N.3 1 UNCH -0.5851 2 C2 -10.1230 -3.1483 15.7953 C.2 1 UNCH 0.6900 3 O1 -10.9745 -3.1704 16.6829 O.2 1 UNCH -0.5700 4 N3 -10.0181 -2.0506 14.9919 N.3 1 UNCH -0.4900 5 C4 -9.3495 -1.9141 13.7980 C.2 1 UNCH 0.5770 6 O2 -9.5032 -0.8755 13.1464 O.2 1 UNCH -0.5700 7 C5 -8.4111 -3.0801 13.4019 C.3 1 UNCH 0.0530 8 C6 -8.2806 -4.2268 14.4361 C.3 1 UNCH 0.2250 9 C7 -7.0267 -2.5514 12.9905 C.3 1 UNCH 0.0000 10 N11 -9.7876 -6.0135 13.4396 N.3 1 UNCH -0.6641 11 C21 -10.7630 -5.2509 12.8702 C.2 1 UNCH 0.4400 12 N31 -10.4210 -4.1586 12.2623 N.2 1 UNCH -0.7370 13 C41 -8.9483 -4.0968 12.3632 C.3 1 UNCH 0.2870 14 C51 -8.5659 -5.2649 13.3167 C.3 1 UNCH 0.2450 15 C8 -9.3781 -5.4015 16.3669 C.3 1 UNCH 0.3001 16 C9 -10.4230 -6.3613 15.8029 C.3 1 UNCH 0.0000 17 C10 -9.9926 -6.9934 14.4817 C.3 1 UNCH 0.3691 18 H3 -10.6868 -1.3200 15.1844 H 1 UNCH 0.3700 19 H6 -7.2678 -4.3294 14.8489 H 1 UNCH 0.0000 20 H21 -11.8013 -5.5998 12.9892 H 1 UNCH 0.0600 21 H41 -8.4604 -4.1072 11.3835 H 1 UNCH 0.0000 22 H51 -7.7114 -5.8704 13.0014 H 1 UNCH 0.0000 23 H71 -6.3418 -3.3649 12.7257 H 1 UNCH 0.0000 24 H72 -7.1058 -1.8893 12.1212 H 1 UNCH 0.0000 25 H73 -6.5708 -1.9835 13.8090 H 1 UNCH 0.0000 26 H81 -8.3964 -5.8850 16.4317 H 1 UNCH 0.0000 27 H82 -9.6623 -5.1183 17.3871 H 1 UNCH 0.0000 28 H91 -11.3820 -5.8445 15.6765 H 1 UNCH 0.0000 29 H92 -10.5881 -7.1647 16.5306 H 1 UNCH 0.0000 30 H101 -9.0741 -7.5749 14.6264 H 1 UNCH 0.0000 31 H102 -10.7616 -7.7050 14.1586 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 8 1 3 1 15 1 4 2 3 2 5 2 4 am 6 4 5 am 7 4 18 1 8 5 6 2 9 5 7 1 10 7 8 1 11 7 9 1 12 7 13 1 13 8 14 1 14 8 19 1 15 9 23 1 16 9 24 1 17 9 25 1 18 10 11 am 19 10 14 1 20 10 17 1 21 11 12 2 22 11 20 1 23 12 13 1 24 13 14 1 25 13 21 1 26 14 22 1 27 15 16 1 28 15 26 1 29 15 27 1 30 16 17 1 31 16 28 1 32 16 29 1 33 17 30 1 34 17 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 @MOLECULE DAKBAS 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.1960 -5.8941 17.9483 S.3 1 DAKB -0.9500 2 O1 -6.1623 -5.5560 12.4075 O.2 1 DAKB -0.5700 3 O2 -9.6196 -5.9309 10.8941 O.3 1 DAKB -0.5200 4 O3 -11.4226 -4.7311 10.5300 O.2 1 DAKB -0.5200 5 N1 -8.0640 -6.0176 16.3637 N.3 1 DAKB -0.6000 6 N2 -12.5819 -5.2907 14.7649 N.1 1 DAKB -0.5571 7 N3 -10.3304 -4.9336 11.0789 N.2 1 DAKB 0.9070 8 C1 -9.4375 -5.8230 16.3700 C.2 1 DAKB 0.0500 9 C2 -7.2655 -6.2304 15.2623 C.2 1 DAKB -0.0382 10 C3 -7.7976 -6.0445 14.0387 C.2 1 DAKB -0.1238 11 C4 -9.2346 -5.5762 13.8664 C.3 1 DAKB 0.4199 12 C5 -10.0466 -5.6138 15.1718 C.2 1 DAKB -0.0732 13 C6 -11.4608 -5.4405 15.0358 C.1 1 DAKB 0.4921 14 C7 -5.8588 -6.6798 15.5443 C.3 1 DAKB 0.1382 15 C8 -9.2824 -4.1768 13.2313 C.2 1 DAKB -0.1435 16 C9 -8.7860 -3.0831 13.9756 C.2 1 DAKB -0.1500 17 C10 -8.8305 -1.7771 13.4795 C.2 1 DAKB -0.1500 18 C11 -9.3726 -1.5217 12.2242 C.2 1 DAKB -0.1500 19 C12 -9.8670 -2.5753 11.4596 C.2 1 DAKB -0.1500 20 C13 -9.8169 -3.8899 11.9594 C.2 1 DAKB 0.1330 21 C14 -7.0100 -6.3453 12.8205 C.2 1 DAKB 0.4946 22 C15 -7.2564 -7.6702 12.1493 C.3 1 DAKB 0.0610 23 H1 -7.7316 -6.2634 17.2932 H 1 DAKB 0.4000 24 H4 -9.7248 -6.3112 13.2189 H 1 DAKB 0.0000 25 H17 -5.8699 -7.6077 16.1264 H 1 DAKB 0.0000 26 H27 -5.2723 -6.8690 14.6415 H 1 DAKB 0.0000 27 H37 -5.3310 -5.9165 16.1261 H 1 DAKB 0.0000 28 H9 -8.3674 -3.2455 14.9712 H 1 DAKB 0.1500 29 H10 -8.4461 -0.9610 14.0870 H 1 DAKB 0.1500 30 H11 -9.4112 -0.5040 11.8453 H 1 DAKB 0.1500 31 H12 -10.2884 -2.3682 10.4781 H 1 DAKB 0.1500 32 H115 -7.3306 -7.5211 11.0691 H 1 DAKB 0.0000 33 H215 -8.1868 -8.1252 12.4996 H 1 DAKB 0.0000 34 H315 -6.4260 -8.3447 12.3739 H 1 DAKB 0.0000 @BOND 1 1 8 1 2 2 21 2 3 3 7 1 4 4 7 2 5 5 23 1 6 5 9 1 7 5 8 1 8 6 13 3 9 7 20 1 10 8 12 2 11 9 14 1 12 9 10 2 13 10 21 1 14 10 11 1 15 11 24 1 16 11 15 1 17 11 12 1 18 12 13 1 19 14 27 1 20 14 26 1 21 14 25 1 22 15 20 1 23 15 16 2 24 16 28 1 25 16 17 1 26 17 29 1 27 17 18 2 28 18 30 1 29 18 19 1 30 19 31 1 31 19 20 2 32 21 22 1 33 22 34 1 34 22 33 1 35 22 32 1 @SUBSTRUCTURE 1 DAKB 1 @COMMENT COMMENT MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT @MOLECULE DAKCEX 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.3722 -7.3276 15.4389 N.2 1 DAKC -0.3381 2 N2 -10.3009 -7.4844 16.4451 N.2 1 DAKC 0.0000 3 N3 -10.8470 -6.3211 16.7848 N.2 1 DAKC -0.4180 4 N4 -10.2663 -5.4116 15.9928 N.3 1 DAKC 0.7716 5 N5 -10.5665 -4.0924 16.0431 N.2 1 DAKC -0.6520 6 C6 -9.9042 -3.3543 15.1998 C.2 1 DAKC 0.5748 7 C7 -8.8771 -3.8705 14.2253 C.2 1 DAKC 0.0862 8 C8 -8.6179 -5.2500 14.2301 C.2 1 DAKC 0.0530 9 C9 -9.3640 -6.0414 15.1722 C.2 1 DAKC 0.1335 10 C10 -8.1916 -3.0350 13.3381 C.2 1 DAKC -0.1500 11 C11 -7.2518 -3.5833 12.4617 C.2 1 DAKC -0.1500 12 C12 -6.9966 -4.9571 12.4696 C.2 1 DAKC -0.1500 13 C13 -7.6786 -5.7946 13.3536 C.2 1 DAKC -0.1500 14 N14 -10.1168 -1.9987 15.1508 N.2 1 DAKC -0.5289 15 N15 -10.9648 -1.5722 15.9553 N.1 1 DAKC 0.6879 16 N16 -11.7345 -1.1380 16.6760 N.2 1 DAKC -0.3700 17 H1 -7.4745 -6.8639 13.3540 H 1 DAKC 0.1500 18 H2 -6.2629 -5.3763 11.7837 H 1 DAKC 0.1500 19 H3 -6.7149 -2.9381 11.7688 H 1 DAKC 0.1500 20 H4 -8.3755 -1.9636 13.3161 H 1 DAKC 0.1500 @BOND 1 1 9 2 2 1 2 1 3 2 3 2 4 3 4 1 5 4 9 am 6 4 5 1 7 5 6 2 8 6 14 am 9 6 7 1 10 7 10 2 11 7 8 1 12 8 13 2 13 8 9 1 14 10 20 1 15 10 11 1 16 11 19 1 17 11 12 2 18 12 18 1 19 12 13 1 20 13 17 1 21 14 15 2 22 15 16 2 @SUBSTRUCTURE 1 DAKC 1 @COMMENT COMMENT 6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE @MOLECULE DAKDOI 36 39 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5755 -3.3626 7.8833 C.2 1 UNCH 0.5438 2 C2 1.4935 -2.0943 7.1141 C.2 1 UNCH 0.0862 3 C3 1.5707 -0.8702 7.7895 C.2 1 UNCH -0.1500 4 C4 1.4914 0.3264 7.0746 C.2 1 UNCH -0.1500 5 C5 1.3309 0.2961 5.6903 C.2 1 UNCH 0.1770 6 C6 1.2460 -0.9202 5.0102 C.2 1 UNCH -0.1500 7 C7 1.3282 -2.1300 5.7190 C.2 1 UNCH -0.1435 8 C8 1.2084 -3.4646 5.0021 C.3 1 UNCH 0.5126 9 C9 -0.2631 -3.8649 4.8699 C.3 1 UNCH 0.0610 10 C10 -0.4152 -5.0943 4.0304 C.2 1 UNCH 0.6590 11 C11 3.3043 -4.7455 5.4082 C.2 1 UNCH 0.1000 12 C12 3.6432 -4.9877 4.0655 C.2 1 UNCH -0.1500 13 C13 4.9551 -5.2592 3.6486 C.2 1 UNCH -0.1500 14 C14 5.9498 -5.3002 4.6283 C.2 1 UNCH 0.0400 15 C15 5.6730 -5.0899 5.9791 C.2 1 UNCH 0.2272 16 C16 4.3396 -4.8215 6.3616 C.2 1 UNCH -0.1500 17 CL1 1.2294 1.7703 4.8097 CL 1 UNCH -0.1770 18 N1 1.6831 -4.5236 7.1463 N.3 1 UNCH -0.4100 19 N2 1.9560 -4.4954 5.7663 N.3 1 UNCH -0.4891 20 N3 6.7760 -5.1714 6.8225 N.2 1 UNCH -0.2272 21 N4 7.8878 -5.4366 6.1587 N.2 1 UNCH -0.2207 22 O1 1.5383 -3.3704 9.1079 O.2 1 UNCH -0.5700 23 O2 -1.0113 -6.1113 4.3418 O.2 1 UNCH -0.5700 24 O3 0.1100 -4.9681 2.7961 O.3 1 UNCH -0.6500 25 S1 7.6421 -5.5973 4.5142 S.3 1 UNCH 0.1807 26 H3 1.6949 -0.8473 8.8708 H 1 UNCH 0.1500 27 H4 1.5550 1.2743 7.6031 H 1 UNCH 0.1500 28 H6 1.1161 -0.9232 3.9300 H 1 UNCH 0.1500 29 H8 1.6350 -3.3357 4.0008 H 1 UNCH 0.0000 30 H91 -0.8568 -3.0691 4.4039 H 1 UNCH 0.0000 31 H92 -0.7169 -4.0635 5.8486 H 1 UNCH 0.0000 32 H12 2.8687 -4.9997 3.3005 H 1 UNCH 0.1500 33 H13 5.1827 -5.4426 2.6033 H 1 UNCH 0.1500 34 H16 4.1555 -4.6570 7.4182 H 1 UNCH 0.1500 35 H10 1.7865 -5.4130 7.6261 H 1 UNCH 0.3700 36 H30 -0.1235 -5.8184 2.3623 H 1 UNCH 0.5000 @BOND 1 1 2 1 2 1 18 am 3 1 22 2 4 2 3 2 5 2 7 1 6 3 4 1 7 3 26 1 8 4 5 2 9 4 27 1 10 5 6 1 11 5 17 1 12 6 7 2 13 6 28 1 14 7 8 1 15 8 9 1 16 8 19 1 17 8 29 1 18 9 10 1 19 9 30 1 20 9 31 1 21 10 23 2 22 10 24 1 23 11 12 1 24 11 16 2 25 11 19 1 26 12 13 2 27 12 32 1 28 13 14 1 29 13 33 1 30 14 15 2 31 14 25 1 32 15 16 1 33 15 20 1 34 16 34 1 35 18 19 1 36 18 35 1 37 20 21 2 38 21 25 1 39 24 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA @MOLECULE DANCUQ 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.8840 -4.2348 14.3549 SI 1 DAKF 1.3200 2 S1 -10.0352 -5.5738 13.1975 S.3 1 DAKF -0.5600 3 S2 -10.0447 -2.8958 15.5029 S.3 1 DAKF -0.5600 4 C1 -9.0994 -7.0892 13.6193 C.3 1 DAKF 0.2300 5 C2 -9.1055 -1.3805 15.0888 C.3 1 DAKF 0.2300 6 H11 -8.2259 -7.1603 12.9606 H 1 DAKF 0.0000 7 H12 -9.7340 -7.9574 13.4148 H 1 DAKF 0.0000 8 H21 -8.2374 -1.3094 15.7547 H 1 DAKF 0.0000 9 H22 -9.7418 -0.5122 15.2881 H 1 DAKF 0.0000 10 S1B -7.7327 -5.5738 15.5124 S.3 1 DAKF -0.5600 11 S2B -7.7232 -2.8958 13.2070 S.3 1 DAKF -0.5600 12 C1B -8.6685 -7.0892 15.0906 C.3 1 DAKF 0.2300 13 C2B -8.6625 -1.3805 13.6211 C.3 1 DAKF 0.2300 14 H11B -9.5420 -7.1603 15.7493 H 1 DAKF 0.0000 15 H12B -8.0339 -7.9574 15.2951 H 1 DAKF 0.0000 16 H21B -9.5306 -1.3094 12.9552 H 1 DAKF 0.0000 17 H22B -8.0262 -0.5122 13.4218 H 1 DAKF 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 1 11 1 5 2 4 1 6 3 5 1 7 4 6 1 8 4 7 1 9 4 12 1 10 5 8 1 11 5 9 1 12 5 13 1 13 10 12 1 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 1 18 13 17 1 @SUBSTRUCTURE 1 DAKF 1 @COMMENT COMMENT SPIRO-BIS(ETHYLENEDITHIA)-SILANE @MOLECULE DAPSUO03 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.4937 -5.8959 13.5977 S.1 1 DAPS 1.3180 2 O1 -6.3968 -6.0765 12.1601 O.2 1 DAPS -0.6500 3 O2 -5.4231 -6.3498 14.4673 O.2 1 DAPS -0.6500 4 N1 -11.5048 -8.6609 15.2981 N.3 1 DAPS -0.9000 5 N2 -7.1422 -0.0547 14.6504 N.3 1 DAPS -0.9000 6 C1 -7.9949 -6.6897 14.1248 C.2 1 DAPS -0.0090 7 C2 -8.0469 -7.3317 15.3627 C.2 1 DAPS -0.1500 8 C3 -9.2299 -7.9613 15.7591 C.2 1 DAPS -0.1500 9 C4 -10.3680 -7.9267 14.9464 C.2 1 DAPS 0.1000 10 C5 -10.2738 -7.3411 13.6796 C.2 1 DAPS -0.1500 11 C6 -9.0979 -6.7075 13.2693 C.2 1 DAPS -0.1500 12 C7 -6.7237 -4.1611 13.9127 C.2 1 DAPS -0.0090 13 C8 -6.5048 -3.6628 15.1982 C.2 1 DAPS -0.1500 14 C9 -6.6748 -2.2976 15.4427 C.2 1 DAPS -0.1500 15 C10 -7.0926 -1.4338 14.4249 C.2 1 DAPS 0.1000 16 C11 -7.2365 -1.9395 13.1286 C.2 1 DAPS -0.1500 17 C12 -7.0702 -3.3025 12.8686 C.2 1 DAPS -0.1500 18 H1 -7.1770 -7.3662 16.0145 H 1 DAPS 0.1500 19 H2 -9.2544 -8.4876 16.7103 H 1 DAPS 0.1500 20 H3 -11.1186 -7.3804 12.9962 H 1 DAPS 0.1500 21 H4 -9.0480 -6.2546 12.2819 H 1 DAPS 0.1500 22 H5 -6.1838 -4.3173 16.0052 H 1 DAPS 0.1500 23 H6 -6.4711 -1.9099 16.4379 H 1 DAPS 0.1500 24 H7 -7.4747 -1.2705 12.3052 H 1 DAPS 0.1500 25 H8 -7.1939 -3.6736 11.8538 H 1 DAPS 0.1500 26 H9 -12.3577 -8.3538 14.8413 H 1 DAPS 0.4000 27 H10 -11.6258 -8.7891 16.2978 H 1 DAPS 0.4000 28 H11 -7.7231 0.4549 13.9921 H 1 DAPS 0.4000 29 H12 -7.3306 0.2041 15.6137 H 1 DAPS 0.4000 @BOND 1 1 12 1 2 1 6 1 3 1 3 2 4 1 2 2 5 4 27 1 6 4 26 1 7 4 9 1 8 5 29 1 9 5 28 1 10 5 15 1 11 6 11 2 12 6 7 1 13 7 18 1 14 7 8 2 15 8 19 1 16 8 9 1 17 9 10 2 18 10 20 1 19 10 11 1 20 11 21 1 21 12 17 1 22 12 13 2 23 13 22 1 24 13 14 1 25 14 23 1 26 14 15 2 27 15 16 1 28 16 24 1 29 16 17 2 30 17 25 1 @SUBSTRUCTURE 1 DAPS 1 @COMMENT COMMENT 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON @MOLECULE DARDEF 30 32 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.1098 -4.6583 11.2672 C.3 1 UNCH 0.2300 2 S2 -6.7188 -5.4855 12.0949 S.3 1 UNCH -0.3710 3 C3 -7.1989 -4.9024 13.6918 C.2 1 UNCH 0.6410 4 N4 -8.2502 -4.0319 13.5837 N.3 1 UNCH -0.7882 5 C5 -8.4452 -2.9713 14.5675 C.3 1 UNCH 0.7801 6 S6 -8.0837 -1.4003 13.6524 S.3 1 UNCH -0.4600 7 C7 -7.9013 -2.2267 12.0476 C.3 1 UNCH 0.2300 8 C8 -8.5832 -3.5810 12.2355 C.3 1 UNCH 0.3691 9 N9 -6.6315 -5.2268 14.7971 N.2 1 UNCH -0.6960 10 C10 -5.5171 -6.1606 14.7952 C.3 1 UNCH 0.2460 11 C11 -9.8297 -2.8897 15.1753 C.2 1 UNCH 0.0462 12 C12 -10.1899 -2.8832 16.5147 C.2 1 UNCH -0.3316 13 N13 -11.5598 -2.8098 16.5170 N.3 1 UNCH 0.0332 14 C14 -11.9805 -2.7820 15.2196 C.2 1 UNCH 0.0365 15 N15 -10.9708 -2.8319 14.3844 N.2 1 UNCH -0.5653 16 C16 -9.3810 -2.9455 17.7527 C.3 1 UNCH 0.1800 17 H11 -8.8957 -5.4063 11.1188 H 1 UNCH 0.0000 18 H12 -7.8189 -4.2597 10.2913 H 1 UNCH 0.0000 19 H5 -7.7079 -3.0275 15.3757 H 1 UNCH 0.0000 20 H71 -6.8326 -2.3246 11.8315 H 1 UNCH 0.0000 21 H72 -8.3657 -1.6436 11.2474 H 1 UNCH 0.0000 22 H8 -9.6683 -3.4583 12.1251 H 1 UNCH 0.0000 23 H101 -5.1872 -6.3165 15.8275 H 1 UNCH 0.0000 24 H102 -4.6587 -5.7677 14.2406 H 1 UNCH 0.0000 25 H103 -5.8066 -7.1401 14.4007 H 1 UNCH 0.0000 26 H13 -12.1584 -2.7868 17.3310 H 1 UNCH 0.2700 27 H14 -13.0263 -2.7271 14.9488 H 1 UNCH 0.1500 28 H161 -8.7884 -3.8656 17.7749 H 1 UNCH 0.0000 29 H162 -10.0109 -2.9269 18.6478 H 1 UNCH 0.0000 30 H163 -8.6958 -2.0933 17.8033 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 4 am 7 3 9 2 8 4 5 1 9 4 8 1 10 5 6 1 11 5 11 1 12 5 19 1 13 6 7 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 22 1 18 9 10 1 19 10 23 1 20 10 24 1 21 10 25 1 22 11 12 2 23 11 15 1 24 12 13 1 25 12 16 1 26 13 14 am 27 13 26 1 28 14 15 2 29 14 27 1 30 16 28 1 31 16 29 1 32 16 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 @MOLECULE DARPOB10 39 38 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -9.4504 -5.4197 14.6546 P 1 A1 -0.5964 2 SI1 -8.8638 -5.3234 16.8195 SI 1 A1 0.5905 3 N1 -8.6473 -2.7936 14.7961 N.3 1 A1 -0.7882 4 N2 -9.3323 -3.5617 12.7124 N.3 1 A1 -0.7882 5 C1 -9.0877 -7.0717 17.5057 C.3 1 A1 -0.0805 6 C2 -7.0687 -4.8536 17.0426 C.3 1 A1 -0.0805 7 C3 -9.9703 -4.1840 17.8022 C.3 1 A1 -0.0805 8 C4 -9.1352 -3.8494 14.0550 C.2 1 A1 0.3474 9 C5 -9.5856 -1.7241 15.1519 C.3 1 A1 0.3691 10 C6 -7.3399 -2.2542 14.4009 C.3 1 A1 0.3691 11 C7 -10.6710 -3.1323 12.2656 C.3 1 A1 0.3691 12 C8 -11.5270 -4.2539 11.6975 C.3 1 A1 0.0000 13 C9 -8.4885 -4.2504 11.7182 C.3 1 A1 0.3691 14 C10 -8.1531 -3.3453 10.5427 C.3 1 A1 0.0000 15 H11 -10.1286 -7.3947 17.4094 H 1 A1 0.0000 16 H12 -8.8165 -7.0986 18.5654 H 1 A1 0.0000 17 H13 -8.4508 -7.7821 16.9702 H 1 A1 0.0000 18 H21 -6.9012 -3.7936 16.8370 H 1 A1 0.0000 19 H22 -6.4226 -5.4382 16.3808 H 1 A1 0.0000 20 H23 -6.7514 -5.0419 18.0731 H 1 A1 0.0000 21 H31 -9.7376 -3.1340 17.6109 H 1 A1 0.0000 22 H32 -9.8385 -4.3574 18.8750 H 1 A1 0.0000 23 H33 -11.0247 -4.3522 17.5630 H 1 A1 0.0000 24 H51 -10.5489 -2.1372 15.4693 H 1 A1 0.0000 25 H52 -9.1884 -1.1353 15.9855 H 1 A1 0.0000 26 H53 -9.7579 -1.0511 14.3051 H 1 A1 0.0000 27 H61 -6.6245 -3.0654 14.2272 H 1 A1 0.0000 28 H63 -6.9329 -1.6238 15.1987 H 1 A1 0.0000 29 H71 -10.5632 -2.3399 11.5167 H 1 A1 0.0000 30 H72 -11.2148 -2.6762 13.1007 H 1 A1 0.0000 31 H81 -11.1005 -4.6626 10.7767 H 1 A1 0.0000 32 H82 -12.5241 -3.8728 11.4533 H 1 A1 0.0000 33 H83 -11.6487 -5.0741 12.4098 H 1 A1 0.0000 34 H91 -7.5394 -4.5432 12.1851 H 1 A1 0.0000 35 H92 -8.9625 -5.1736 11.3679 H 1 A1 0.0000 36 H101 -9.0402 -3.1144 9.9452 H 1 A1 0.0000 37 H102 -7.4296 -3.8361 9.8838 H 1 A1 0.0000 38 H103 -7.7186 -2.4003 10.8845 H 1 A1 0.0000 39 H1 -7.4166 -1.6528 13.4886 H 1 A1 0.0000 @BOND 1 1 8 2 2 1 2 1 3 2 7 1 4 2 6 1 5 2 5 1 6 3 10 1 7 3 9 1 8 3 8 1 9 4 13 1 10 4 11 1 11 4 8 1 12 5 17 1 13 5 16 1 14 5 15 1 15 6 20 1 16 6 19 1 17 6 18 1 18 7 23 1 19 7 22 1 20 7 21 1 21 9 26 1 22 9 25 1 23 9 24 1 24 10 39 1 25 10 28 1 26 10 27 1 27 11 30 1 28 11 29 1 29 11 12 1 30 12 33 1 31 12 32 1 32 12 31 1 33 13 35 1 34 13 34 1 35 13 14 1 36 14 38 1 37 14 37 1 38 14 36 1 @SUBSTRUCTURE 1 A1 1 @COMMENT COMMENT (R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL @MOLECULE DARXID 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -12.2640 -3.0381 13.2444 S.2 1 UNCH -0.3800 2 N1 -9.9295 -4.2254 14.2535 N.3 1 UNCH -0.1570 3 N2 -9.2218 -5.4418 13.9900 N.3 1 UNCH -0.4891 4 C1 -11.1018 -4.2191 13.4646 C.2 1 UNCH 0.4256 5 C2 -11.1241 -5.5170 12.7392 C.2 1 UNCH -0.1356 6 C3 -10.0054 -6.1620 13.0892 C.2 1 UNCH -0.0382 7 C4 -9.6049 -7.5126 12.5986 C.3 1 UNCH 0.1382 8 C5 -8.7161 -6.1132 15.1962 C.3 1 UNCH 0.3691 9 C11 -9.2063 -3.0873 14.7121 C.2 1 UNCH 0.1170 10 C21 -7.8185 -2.9940 14.5193 C.2 1 UNCH -0.1500 11 C31 -7.0981 -1.8886 14.9813 C.2 1 UNCH -0.1500 12 C41 -7.7547 -0.8623 15.6537 C.2 1 UNCH -0.1500 13 C51 -9.1281 -0.9443 15.8663 C.2 1 UNCH -0.1500 14 C61 -9.8470 -2.0507 15.4013 C.2 1 UNCH -0.1500 15 H2 -11.8977 -5.8338 12.0622 H 1 UNCH 0.1500 16 H14 -8.5976 -7.4800 12.1712 H 1 UNCH 0.0000 17 H24 -9.6140 -8.2413 13.4152 H 1 UNCH 0.0000 18 H34 -10.2853 -7.8750 11.8207 H 1 UNCH 0.0000 19 H15 -8.0742 -6.9567 14.9208 H 1 UNCH 0.0000 20 H25 -8.1121 -5.4417 15.8136 H 1 UNCH 0.0000 21 H35 -9.5441 -6.4889 15.8080 H 1 UNCH 0.0000 22 H21 -7.2864 -3.7707 13.9758 H 1 UNCH 0.1500 23 H31 -6.0269 -1.8289 14.8081 H 1 UNCH 0.1500 24 H41 -7.1981 -0.0006 16.0124 H 1 UNCH 0.1500 25 H51 -9.6450 -0.1503 16.3994 H 1 UNCH 0.1500 26 H61 -10.9090 -2.0996 15.6227 H 1 UNCH 0.1500 @BOND 1 1 4 2 2 2 3 1 3 2 4 1 4 2 9 1 5 3 6 1 6 3 8 1 7 4 5 1 8 5 6 2 9 5 15 1 10 6 7 1 11 7 16 1 12 7 17 1 13 7 18 1 14 8 19 1 15 8 20 1 16 8 21 1 17 9 10 2 18 9 14 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 23 1 23 12 13 1 24 12 24 1 25 13 14 2 26 13 25 1 27 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE @MOLECULE DARZEB 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -6.5841 -4.9346 14.7919 N.2 1 UNCH -0.1790 2 N2 -6.4862 -4.4724 13.6310 N.2 1 UNCH -0.0620 3 N3 -7.6134 -4.1507 12.9173 N.3 1 UNCH -0.5382 4 C4 -8.8546 -4.8492 13.1762 C.3 1 UNCH 0.7236 5 C41 -9.0207 -5.0812 14.6361 C.2 1 UNCH -0.1435 6 C5 -10.2631 -5.3038 15.2433 C.2 1 UNCH -0.1500 7 C6 -10.3328 -5.5196 16.6187 C.2 1 UNCH -0.1500 8 C7 -9.1662 -5.5222 17.3818 C.2 1 UNCH -0.1500 9 C8 -7.9293 -5.3150 16.7662 C.2 1 UNCH -0.1500 10 C81 -7.8470 -5.0927 15.3880 C.2 1 UNCH 0.1790 11 C31 -7.3636 -3.6281 11.5765 C.3 1 UNCH 0.3001 12 C32 -8.2740 -2.4666 11.2132 C.3 1 UNCH 0.0000 13 O4 -8.7861 -6.0929 12.5093 O.3 1 UNCH -0.6800 14 H31 -6.3255 -3.2766 11.5335 H 1 UNCH 0.0000 15 H32 -7.4643 -4.4458 10.8549 H 1 UNCH 0.0000 16 H33 -8.2114 -1.6711 11.9630 H 1 UNCH 0.0000 17 H34 -7.9850 -2.0489 10.2437 H 1 UNCH 0.0000 18 H35 -9.3195 -2.7805 11.1415 H 1 UNCH 0.0000 19 H41 -9.6938 -4.2657 12.7870 H 1 UNCH 0.0000 20 H42 -7.8515 -6.3414 12.6224 H 1 UNCH 0.4000 21 H5 -11.1719 -5.3140 14.6465 H 1 UNCH 0.1500 22 H6 -11.2950 -5.6910 17.0951 H 1 UNCH 0.1500 23 H7 -9.2166 -5.6940 18.4540 H 1 UNCH 0.1500 24 H8 -7.0201 -5.3313 17.3620 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 10 1 3 2 3 1 4 3 4 1 5 3 11 1 6 4 5 1 7 4 13 1 8 4 19 1 9 5 6 2 10 5 10 1 11 6 7 1 12 6 21 1 13 7 8 2 14 7 22 1 15 8 9 1 16 8 23 1 17 9 10 2 18 9 24 1 19 11 12 1 20 11 14 1 21 11 15 1 22 12 16 1 23 12 17 1 24 12 18 1 25 13 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE @MOLECULE DAVWEC 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 BR1 -5.9736 -5.3954 15.6975 BR 1 DASR -0.1100 2 BR2 -8.8488 -7.1364 15.5010 BR 1 DASR -0.1100 3 C1 -8.6523 -2.6581 13.8086 C.2 1 DASR 0.4480 4 C2 -7.3607 -3.2355 14.3965 C.3 1 DASR 0.4394 5 C3 -7.5531 -4.6564 14.9356 C.2 1 DASR -0.0282 6 C4 -8.7243 -5.3446 14.8856 C.2 1 DASR -0.0282 7 C5 -10.0483 -4.7427 14.3335 C.3 1 DASR 0.3784 8 C6 -9.9703 -3.1863 14.3821 C.3 1 DASR 0.3012 9 C7 -6.8269 -2.2449 15.4501 C.3 1 DASR 0.0000 10 C8 -11.3162 -5.2487 15.0827 C.3 1 DASR 0.0000 11 C9 -10.1172 -2.6559 15.8365 C.3 1 DASR 0.0000 12 N1 -6.3816 -3.3014 13.2144 N.2 1 DASR 0.7998 13 N2 -10.0988 -5.2469 12.8742 N.2 1 DASR 0.7998 14 N3 -11.1019 -2.5143 13.5985 N.2 1 DASR 0.7998 15 O1 -8.6166 -1.7243 13.0065 O.2 1 DASR -0.5700 16 O2 -6.5248 -4.2331 12.4115 O.3 1 DASR -0.5200 17 O3 -5.4884 -2.4456 13.1484 O.2 1 DASR -0.5200 18 O4 -10.7895 -6.2396 12.6196 O.3 1 DASR -0.5200 19 O5 -9.3900 -4.6456 12.0610 O.2 1 DASR -0.5200 20 O6 -11.3272 -1.3214 13.8417 O.3 1 DASR -0.5200 21 O7 -11.7859 -3.2073 12.8408 O.2 1 DASR -0.5200 22 H1 -7.4005 -2.2978 16.3810 H 1 DASR 0.0000 23 H2 -6.8919 -1.2080 15.0974 H 1 DASR 0.0000 24 H3 -5.7783 -2.4276 15.7116 H 1 DASR 0.0000 25 H4 -11.5078 -6.3187 14.9460 H 1 DASR 0.0000 26 H5 -12.2276 -4.7442 14.7471 H 1 DASR 0.0000 27 H6 -11.2322 -5.0827 16.1629 H 1 DASR 0.0000 28 H7 -9.5048 -3.2206 16.5465 H 1 DASR 0.0000 29 H8 -11.1536 -2.7121 16.1909 H 1 DASR 0.0000 30 H9 -9.8067 -1.6065 15.9170 H 1 DASR 0.0000 @BOND 1 1 5 1 2 2 6 1 3 3 4 1 4 3 8 1 5 3 15 2 6 4 5 1 7 4 9 1 8 4 12 1 9 5 6 2 10 6 7 1 11 7 8 1 12 7 10 1 13 7 13 1 14 8 11 1 15 8 14 1 16 9 22 1 17 9 23 1 18 9 24 1 19 10 25 1 20 10 26 1 21 10 27 1 22 11 28 1 23 11 29 1 24 11 30 1 25 12 16 1 26 12 17 2 27 13 18 1 28 13 19 2 29 14 20 1 30 14 21 2 @SUBSTRUCTURE 1 DASR 1 @COMMENT COMMENT 3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3- @MOLECULE DAVXED 35 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -10.4142 -3.7016 13.9288 C.2 1 UNCH 0.4480 2 C2 -9.4306 -4.0374 12.7882 C.3 1 UNCH 0.4394 3 C3 -8.0458 -4.5076 13.2591 C.2 1 UNCH -0.2764 4 C4 -7.7604 -4.6090 14.5804 C.2 1 UNCH 0.0662 5 C5 -8.6664 -4.3497 15.7716 C.3 1 UNCH 0.3784 6 C6 -10.1646 -4.2298 15.3537 C.3 1 UNCH 0.3012 7 C7 -10.0846 -5.0265 11.8028 C.3 1 UNCH 0.0000 8 C8 -7.0545 -4.8094 12.1459 C.3 1 UNCH 0.1382 9 C9 -8.4530 -5.3627 16.9400 C.3 1 UNCH 0.0000 10 C10 -11.0431 -3.4271 16.3530 C.3 1 UNCH 0.0000 11 N1 -9.2506 -2.6802 12.0629 N.2 1 UNCH 0.7998 12 N2 -6.4372 -5.0740 14.9484 N.2 1 UNCH 0.8356 13 N3 -8.2622 -2.9583 16.2950 N.2 1 UNCH 0.7998 14 N4 -10.7260 -5.6485 15.2943 N.2 1 UNCH 0.7998 15 O1 -11.4644 -3.0966 13.6822 O.2 1 UNCH -0.5700 16 O2 -8.6301 -1.8004 12.6718 O.3 1 UNCH -0.5200 17 O3 -9.6939 -2.5608 10.9132 O.2 1 UNCH -0.5200 18 O4 -5.7187 -4.2718 15.5460 O.3 1 UNCH -0.5200 19 O5 -6.1672 -6.2478 14.6803 O.2 1 UNCH -0.5200 20 O6 -8.2426 -2.0448 15.4663 O.3 1 UNCH -0.5200 21 O7 -8.0767 -2.8190 17.5081 O.2 1 UNCH -0.5200 22 O8 -10.1531 -6.4343 14.5322 O.3 1 UNCH -0.5200 23 O9 -11.6628 -5.9548 16.0362 O.2 1 UNCH -0.5200 24 H1 -8.5392 -6.4013 16.6021 H 1 UNCH 0.0000 25 H2 -9.1831 -5.2165 17.7440 H 1 UNCH 0.0000 26 H3 -7.4628 -5.2713 17.4032 H 1 UNCH 0.0000 27 H4 -10.8066 -2.3575 16.3292 H 1 UNCH 0.0000 28 H5 -10.9232 -3.7778 17.3837 H 1 UNCH 0.0000 29 H6 -12.1118 -3.4964 16.1116 H 1 UNCH 0.0000 30 H7 -7.1043 -4.0559 11.3539 H 1 UNCH 0.0000 31 H8 -7.2759 -5.7858 11.7033 H 1 UNCH 0.0000 32 H9 -6.0133 -4.8161 12.4796 H 1 UNCH 0.0000 33 H10 -10.1102 -6.0466 12.1932 H 1 UNCH 0.0000 34 H11 -9.5462 -5.0792 10.8485 H 1 UNCH 0.0000 35 H12 -11.1209 -4.7472 11.5771 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 15 2 4 2 3 1 5 2 7 1 6 2 11 1 7 3 4 2 8 3 8 1 9 4 5 1 10 4 12 1 11 5 6 1 12 5 9 1 13 5 13 1 14 6 10 1 15 6 14 1 16 7 33 1 17 7 34 1 18 7 35 1 19 8 30 1 20 8 31 1 21 8 32 1 22 9 24 1 23 9 25 1 24 9 26 1 25 10 27 1 26 10 28 1 27 10 29 1 28 11 16 1 29 11 17 2 30 12 18 1 31 12 19 2 32 13 20 1 33 13 21 2 34 14 22 1 35 14 23 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON @MOLECULE DAWXII 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0537 -4.5754 14.1171 C.2 1 DAWX -0.0400 2 C2 -9.1972 -4.4901 14.8380 C.2 1 DAWX -0.2050 3 C3 -9.3966 -5.9714 14.9906 C.3 1 DAWX 0.7340 4 C4 -8.1170 -6.1388 14.1116 C.3 1 DAWX 0.7340 5 N5 -7.1817 -3.7502 13.5783 N.3 1 DAWX -0.8671 6 C6 -6.1286 -4.1715 12.6754 C.3 1 DAWX 0.3691 7 N7 -9.8983 -3.3543 15.2896 N.2 1 DAWX 0.9070 8 N8 -10.9133 -3.5519 16.0213 N.2 1 DAWX -0.4530 9 C9 -11.5573 -2.2992 16.4216 C.3 1 DAWX 0.2460 10 O10 -9.4402 -2.2297 14.9021 O.3 1 DAWX -0.6330 11 F11 -10.5319 -6.5055 14.4666 F 1 DAWX -0.2980 12 F12 -9.3094 -6.4873 16.2456 F 1 DAWX -0.2980 13 F13 -8.3024 -6.7418 12.9064 F 1 DAWX -0.2980 14 F14 -7.0833 -6.8031 14.6941 F 1 DAWX -0.2980 15 H5 -7.3567 -2.7404 13.5849 H 1 DAWX 0.4000 16 H61 -6.5498 -4.5021 11.7207 H 1 DAWX 0.0000 17 H62 -5.5397 -4.9867 13.1082 H 1 DAWX 0.0000 18 H63 -5.4525 -3.3335 12.4802 H 1 DAWX 0.0000 19 H91 -10.8829 -1.6696 17.0123 H 1 DAWX 0.0000 20 H92 -12.4214 -2.5340 17.0510 H 1 DAWX 0.0000 21 H93 -11.9255 -1.7399 15.5545 H 1 DAWX 0.0000 @BOND 1 1 5 1 2 1 4 1 3 1 2 2 4 2 7 1 5 2 3 1 6 3 12 1 7 3 11 1 8 3 4 1 9 4 14 1 10 4 13 1 11 5 15 1 12 5 6 1 13 6 18 1 14 6 17 1 15 6 16 1 16 7 10 1 17 7 8 2 18 8 9 1 19 9 21 1 20 9 20 1 21 9 19 1 @SUBSTRUCTURE 1 DAWX 1 @COMMENT COMMENT 3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ @MOLECULE DAWYUV 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -8.2706 -1.2595 14.6474 CL 1 DAWX -0.1400 2 O1 -8.0596 -5.7210 15.4391 O.3 1 DAWX -0.2325 3 C2 -7.3133 -4.8532 16.2179 C.2 1 DAWX 0.7056 4 C3 -7.4211 -3.4227 15.9165 C.2 1 DAWX -0.1356 5 C4 -8.2012 -2.9604 14.9362 C.2 1 DAWX 0.1116 6 C5 -9.8324 -3.4985 13.0691 C.2 1 DAWX -0.1500 7 C6 -10.5474 -4.4554 12.3382 C.2 1 DAWX -0.1500 8 C7 -10.4278 -5.8105 12.6445 C.2 1 DAWX -0.1500 9 C8 -9.5929 -6.2128 13.6823 C.2 1 DAWX -0.1500 10 C9 -8.8870 -5.2479 14.4015 C.2 1 DAWX 0.0825 11 C10 -8.9868 -3.8844 14.1177 C.2 1 DAWX 0.0284 12 O11 -6.5883 -5.2460 17.1244 O.2 1 DAWX -0.5700 13 H3 -6.8259 -2.7689 16.5422 H 1 DAWX 0.1500 14 H5 -9.9539 -2.4523 12.7981 H 1 DAWX 0.1500 15 H6 -11.1998 -4.1392 11.5270 H 1 DAWX 0.1500 16 H7 -10.9848 -6.5500 12.0744 H 1 DAWX 0.1500 17 H8 -9.4920 -7.2658 13.9297 H 1 DAWX 0.1500 @BOND 1 1 5 1 2 2 3 1 3 2 10 1 4 3 4 1 5 3 12 2 6 4 5 2 7 4 13 1 8 5 11 1 9 6 7 2 10 6 11 1 11 6 14 1 12 7 8 1 13 7 15 1 14 8 9 2 15 8 16 1 16 9 10 1 17 9 17 1 18 10 11 2 @SUBSTRUCTURE 1 DAWX 1 @COMMENT COMMENT 4-CHLORO-COUMARIN @MOLECULE DAYWEF 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 P1 -7.1548 -4.0623 14.3121 P 1 UNCH 1.5136 2 P2 -9.8261 -4.1855 15.1298 P 1 UNCH 1.5136 3 O2 -8.7016 -4.2815 14.0074 O.3 1 UNCH -0.5424 4 O11 -6.7257 -5.2466 15.3078 O.3 1 UNCH -0.5512 5 O13 -6.4504 -4.4959 12.9258 O.3 1 UNCH -0.5512 6 O14 -6.7950 -2.6810 14.7536 O.2 1 UNCH -0.7000 7 C14 -6.6091 -5.8365 12.4985 C.3 1 UNCH 0.2800 8 C15 -6.1182 -6.7983 13.5687 C.3 1 UNCH 0.0000 9 C16 -6.8809 -6.5818 14.8655 C.3 1 UNCH 0.2800 10 O21 -11.1939 -4.2471 14.2744 O.3 1 UNCH -0.5512 11 O23 -9.8069 -2.6663 15.6495 O.3 1 UNCH -0.5512 12 O24 -9.7417 -5.2350 16.1899 O.2 1 UNCH -0.7000 13 C24 -10.0595 -1.6357 14.7133 C.3 1 UNCH 0.2800 14 C25 -11.4050 -1.8543 14.0407 C.3 1 UNCH 0.0000 15 C26 -11.4364 -3.2061 13.3457 C.3 1 UNCH 0.2800 16 H141 -7.6609 -6.0171 12.2523 H 1 UNCH 0.0000 17 H142 -6.0266 -5.9692 11.5816 H 1 UNCH 0.0000 18 H151 -6.2266 -7.8335 13.2304 H 1 UNCH 0.0000 19 H152 -5.0544 -6.6041 13.7519 H 1 UNCH 0.0000 20 H161 -6.4916 -7.2441 15.6448 H 1 UNCH 0.0000 21 H162 -7.9450 -6.8057 14.7394 H 1 UNCH 0.0000 22 H241 -10.0592 -0.6825 15.2507 H 1 UNCH 0.0000 23 H242 -9.2509 -1.6025 13.9762 H 1 UNCH 0.0000 24 H251 -11.6086 -1.0520 13.3246 H 1 UNCH 0.0000 25 H252 -12.1871 -1.8382 14.8094 H 1 UNCH 0.0000 26 H261 -10.6957 -3.2578 12.5407 H 1 UNCH 0.0000 27 H262 -12.4219 -3.3744 12.9006 H 1 UNCH 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 6 2 5 2 3 1 6 2 10 1 7 2 11 1 8 2 12 2 9 4 9 1 10 5 7 1 11 7 8 1 12 7 16 1 13 7 17 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 20 1 18 9 21 1 19 10 15 1 20 11 13 1 21 13 14 1 22 13 22 1 23 13 23 1 24 14 15 1 25 14 24 1 26 14 25 1 27 15 26 1 28 15 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P' @MOLECULE DAZVEF 27 30 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.0086 -4.6838 13.7441 C.2 1 UNCH 0.5700 2 O1 -7.1328 -5.2365 13.0903 O.2 1 UNCH -0.5700 3 C2 -9.4411 -4.6609 13.2991 C.3 1 UNCH 0.0000 4 C3 -9.7103 -4.6526 11.7949 C.3 1 UNCH -0.2000 5 C4 -9.9817 -5.8977 12.5833 C.3 1 UNCH -0.2000 6 C5 -10.4002 -3.9374 14.1938 C.2 1 UNCH 0.5700 7 O2 -11.3334 -3.2788 13.7536 O.2 1 UNCH -0.5700 8 C6 -10.1670 -4.1088 15.6636 C.3 1 UNCH 0.0000 9 C7 -11.1950 -3.5234 16.6309 C.3 1 UNCH -0.2000 10 C8 -11.1558 -5.0047 16.4079 C.3 1 UNCH -0.2000 11 C9 -8.7346 -4.1316 16.1088 C.2 1 UNCH 0.5700 12 O3 -8.4208 -4.2568 17.2860 O.2 1 UNCH -0.5700 13 C10 -7.7110 -3.9741 15.0280 C.3 1 UNCH 0.0000 14 C11 -6.2497 -3.7853 15.4325 C.3 1 UNCH -0.2000 15 C12 -7.0257 -2.6124 14.9204 C.3 1 UNCH -0.2000 16 H1 -8.8636 -4.6583 11.1158 H 1 UNCH 0.1000 17 H2 -10.5608 -4.0925 11.4199 H 1 UNCH 0.1000 18 H3 -11.0188 -6.1775 12.7353 H 1 UNCH 0.1000 19 H4 -9.3176 -6.7428 12.4318 H 1 UNCH 0.1000 20 H5 -12.0364 -2.9702 16.2265 H 1 UNCH 0.1000 21 H6 -10.8508 -3.1468 17.5889 H 1 UNCH 0.1000 22 H7 -11.9764 -5.4492 15.8546 H 1 UNCH 0.1000 23 H8 -10.7871 -5.6251 17.2185 H 1 UNCH 0.1000 24 H9 -5.9957 -3.8087 16.4874 H 1 UNCH 0.1000 25 H10 -5.4765 -4.2036 14.7961 H 1 UNCH 0.1000 26 H11 -6.7683 -2.2340 13.9365 H 1 UNCH 0.1000 27 H12 -7.2892 -1.8378 15.6332 H 1 UNCH 0.1000 @BOND 1 1 2 2 2 1 3 1 3 1 13 1 4 3 4 1 5 3 5 1 6 3 6 1 7 4 5 1 8 4 16 1 9 4 17 1 10 5 18 1 11 5 19 1 12 6 7 2 13 6 8 1 14 8 9 1 15 8 10 1 16 8 11 1 17 9 10 1 18 9 20 1 19 9 21 1 20 10 22 1 21 10 23 1 22 11 12 2 23 11 13 1 24 13 14 1 25 13 15 1 26 14 15 1 27 14 24 1 28 14 25 1 29 15 26 1 30 15 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE @MOLECULE DEBMOM01 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 14.4789 1.2575 0.3363 O.2 1 DEBM -0.5700 2 O2 14.5714 3.4520 0.7891 O.3 1 DEBM -0.6500 3 O3 15.3706 4.7475 2.6282 O.3 1 DEBM -0.9000 4 O4 16.3558 4.5074 4.6798 O.2 1 DEBM -0.9000 5 C1 14.7892 2.1687 1.0982 C.2 1 DEBM 0.7056 6 C2 15.4222 1.8503 2.3971 C.2 1 DEBM -0.1356 7 C3 15.8656 2.5953 3.4206 C.2 1 DEBM -0.4000 8 C4 15.8646 4.1025 3.5954 C.2 1 DEBM 1.0500 9 H1 14.8745 4.0887 1.5037 H 1 DEBM 0.5000 10 H2 15.5325 0.7728 2.5034 H 1 DEBM 0.1500 11 H3 16.2993 2.0763 4.2752 H 1 DEBM 0.1500 @BOND 1 1 5 2 2 2 5 1 3 2 9 1 4 3 8 1 5 4 8 2 6 5 6 1 7 6 7 2 8 6 10 1 9 7 8 1 10 7 11 1 @SUBSTRUCTURE 1 DEBM 1 @COMMENT COMMENT GUANIDINIUM HYDROGEN MALEATE (FORM II) @MOLECULE DECJAW 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.3520 3.2066 5.1458 O.3 1 UNCH -0.0191 2 N2 -0.8627 3.8253 5.4491 N.2 1 UNCH -0.4097 3 C3 -1.0634 4.6963 4.4628 C.2 1 UNCH 0.3508 4 C31 -0.0241 4.7177 3.5313 C.2 1 UNCH -0.1810 5 C4 0.2970 5.5138 2.3287 C.3 1 UNCH 0.1810 6 C5 1.8303 5.6090 2.1635 C.3 1 UNCH 0.5030 7 N6 2.4850 4.2772 2.2326 N.3 1 UNCH -0.9060 8 C7 2.1390 3.3398 3.4468 C.3 1 UNCH 0.5770 9 C71 0.8269 3.7435 3.9978 C.2 1 UNCH -0.0400 10 C8 2.0637 1.8834 2.8832 C.2 1 UNCH 0.9060 11 O81 1.9595 1.9332 1.6068 O.2 1 UNCH -0.9000 12 O82 2.2188 0.9315 3.6760 O.3 1 UNCH -0.9000 13 O3 -2.1790 5.4304 4.5118 O.3 1 UNCH -0.5120 14 H41 -0.1409 5.0336 1.4456 H 1 UNCH 0.0000 15 H45 -0.1253 6.5215 2.4039 H 1 UNCH 0.0000 16 H51 2.2786 6.2161 2.9579 H 1 UNCH 0.0000 17 H55 2.0922 6.0449 1.1948 H 1 UNCH 0.0000 18 H61 2.1654 3.6350 1.4586 H 1 UNCH 0.4500 19 H65 3.5017 4.2779 2.1157 H 1 UNCH 0.4500 20 H71 2.9533 3.4684 4.1649 H 1 UNCH 0.0000 21 H3 -2.2894 5.9334 3.6926 H 1 UNCH 0.4500 @BOND 1 1 2 1 2 1 9 1 3 2 3 2 4 3 4 1 5 3 13 1 6 4 5 1 7 4 9 2 8 5 6 1 9 5 14 1 10 5 15 1 11 6 7 1 12 6 16 1 13 6 17 1 14 7 8 1 15 7 18 1 16 7 19 1 17 8 9 1 18 8 10 1 19 8 20 1 20 10 11 2 21 10 12 1 22 13 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7 @MOLECULE DECKUR 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.9060 -3.0637 14.8608 N.3 1 UNCH -0.8382 2 C2 -9.1567 -3.3948 13.5434 C.2 1 UNCH -0.0500 3 C3 -8.9806 -4.6144 13.0205 C.2 1 UNCH 0.0288 4 C4 -8.4424 -5.6615 13.9289 C.2 1 UNCH 0.6156 5 N5 -8.1284 -5.2891 15.2320 N.3 1 UNCH -0.6602 6 C6 -7.7836 -6.3404 16.1792 C.3 1 UNCH 0.3001 7 C7 -9.0411 -6.8111 16.9129 C.3 1 UNCH 0.0000 8 C8 -9.7824 -5.6325 17.5541 C.3 1 UNCH 0.0000 9 C9 -10.0224 -4.4956 16.5521 C.3 1 UNCH 0.0000 10 C9_ -8.7093 -4.1103 15.8537 C.3 1 UNCH 0.6692 11 C11 -9.3092 -4.8222 11.5841 C.2 1 UNCH 0.6156 12 O12 -9.7602 -3.9371 10.8630 O.2 1 UNCH -0.5700 13 N13 -9.0890 -6.0678 11.0865 N.3 1 UNCH -0.8000 14 O17 -8.2682 -6.8092 13.5113 O.2 1 UNCH -0.5700 15 C18 -9.1660 -1.7201 15.3683 C.3 1 UNCH 0.3691 16 H2 -9.5133 -2.5675 12.9317 H 1 UNCH 0.1500 17 H61 -7.3059 -7.1838 15.6698 H 1 UNCH 0.0000 18 H62 -7.0549 -5.9316 16.8891 H 1 UNCH 0.0000 19 H71 -9.7135 -7.3107 16.2044 H 1 UNCH 0.0000 20 H72 -8.7741 -7.5460 17.6801 H 1 UNCH 0.0000 21 H81 -10.7389 -5.9739 17.9651 H 1 UNCH 0.0000 22 H82 -9.1903 -5.2506 18.3951 H 1 UNCH 0.0000 23 H91 -10.7674 -4.8201 15.8140 H 1 UNCH 0.0000 24 H92 -10.4506 -3.6332 17.0756 H 1 UNCH 0.0000 25 H92_ -7.9849 -3.7583 16.6001 H 1 UNCH 0.0000 26 H131 -9.2950 -6.2537 10.1162 H 1 UNCH 0.3700 27 H132 -8.7166 -6.8132 11.6724 H 1 UNCH 0.3700 28 H181 -8.6508 -1.5465 16.3190 H 1 UNCH 0.0000 29 H182 -10.2398 -1.5725 15.5233 H 1 UNCH 0.0000 30 H183 -8.8101 -0.9631 14.6609 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 10 1 3 1 15 1 4 2 3 2 5 2 16 1 6 3 4 1 7 3 11 1 8 4 5 am 9 4 14 2 10 5 6 1 11 5 10 1 12 6 7 1 13 6 17 1 14 6 18 1 15 7 8 1 16 7 19 1 17 7 20 1 18 8 9 1 19 8 21 1 20 8 22 1 21 9 10 1 22 9 23 1 23 9 24 1 24 10 25 1 25 11 12 2 26 11 13 am 27 13 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 15 30 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A @MOLECULE DECRIM 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0627 -3.7054 14.6274 O.3 1 DECR -0.3330 2 N1 -10.0433 -4.2177 13.7919 N.2 1 DECR -0.7470 3 N3 -9.7265 -2.2153 15.1401 N.3 1 DECR -0.8110 4 C1 -9.3525 -3.3393 14.5318 C.2 1 DECR 0.9250 5 C2 -7.9087 -4.8228 13.8605 C.2 1 DECR 0.1400 6 C3 -6.7381 -5.5333 13.6372 C.2 1 DECR -0.1500 7 C4 -6.8645 -6.6512 12.8039 C.2 1 DECR -0.1500 8 C5 -8.0985 -7.0124 12.2442 C.2 1 DECR -0.1500 9 C6 -9.2637 -6.2691 12.4962 C.2 1 DECR -0.1500 10 C7 -9.1380 -5.1539 13.3265 C.2 1 DECR 0.3330 11 C8 -11.4556 -4.3032 13.5121 C.3 1 DECR 0.5140 12 C10 -11.0017 -1.5460 14.8927 C.3 1 DECR 0.4895 13 C11 -8.7639 -1.5438 16.0361 C.3 1 DECR 0.4895 14 H3 -5.7903 -5.2442 14.0760 H 1 DECR 0.1500 15 H4 -5.9831 -7.2549 12.5850 H 1 DECR 0.1500 16 H5 -8.1522 -7.8904 11.5999 H 1 DECR 0.1500 17 H101 -10.9445 -0.4929 15.1854 H 1 DECR 0.0000 18 H102 -11.7870 -2.0293 15.4789 H 1 DECR 0.0000 19 H112 -7.9841 -1.0675 15.4349 H 1 DECR 0.0000 20 H1 -10.2038 -6.5705 12.0482 H 1 DECR 0.1500 21 H2 -11.2428 -1.5766 13.8271 H 1 DECR 0.0000 22 H6 -9.2704 -0.7835 16.6381 H 1 DECR 0.0000 23 H7 -8.3197 -2.2747 16.7190 H 1 DECR 0.0000 24 H8 -11.7492 -5.3164 13.2270 H 1 DECR 0.0000 25 H9 -12.0239 -4.0440 14.4081 H 1 DECR 0.0000 26 H10 -11.7034 -3.6170 12.6984 H 1 DECR 0.0000 @BOND 1 1 4 1 2 1 5 1 3 2 4 2 4 2 10 1 5 2 11 1 6 3 4 am 7 3 12 1 8 3 13 1 9 5 6 2 10 5 10 1 11 6 7 1 12 6 14 1 13 7 8 2 14 7 15 1 15 8 9 1 16 8 16 1 17 9 10 2 18 9 20 1 19 11 26 1 20 11 25 1 21 11 24 1 22 12 17 1 23 12 18 1 24 12 21 1 25 13 19 1 26 13 22 1 27 13 23 1 @SUBSTRUCTURE 1 DECR 1 @COMMENT COMMENT 3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE @MOLECULE DEDCIY 20 21 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -12.5242 -5.2171 15.1876 CL 1 UNCH -0.1770 2 CL2 -9.8869 -1.8339 11.9121 CL 1 UNCH -0.1770 3 CL3 -6.9983 -4.0558 16.8673 CL 1 UNCH -0.2900 4 O1 -5.2447 -3.5189 14.1694 O.2 1 UNCH -0.5700 5 N1 -7.3916 -3.0173 13.4546 N.3 1 UNCH -0.5470 6 C1 -11.0413 -4.5337 14.6412 C.2 1 UNCH 0.1770 7 C2 -11.0641 -3.5703 13.6190 C.2 1 UNCH -0.1500 8 C3 -9.8710 -3.0082 13.1651 C.2 1 UNCH 0.1770 9 C4 -8.6872 -3.4275 13.7481 C.2 1 UNCH 0.1170 10 C5 -8.6600 -4.3846 14.7649 C.2 1 UNCH -0.1435 11 C6 -9.8400 -4.9510 15.2243 C.2 1 UNCH -0.1500 12 C7 -6.4529 -3.6745 14.2453 C.2 1 UNCH 0.5690 13 C8 -7.2326 -4.6206 15.1935 C.3 1 UNCH 0.4945 14 C9 -6.7738 -6.0614 15.0331 C.3 1 UNCH 0.0000 15 H2 -12.0120 -3.2640 13.1834 H 1 UNCH 0.1500 16 H6 -9.8344 -5.6904 16.0204 H 1 UNCH 0.1500 17 H1 -7.1425 -2.3340 12.7516 H 1 UNCH 0.3700 18 H91 -5.7137 -6.1724 15.2880 H 1 UNCH 0.0000 19 H92 -6.8921 -6.4011 13.9971 H 1 UNCH 0.0000 20 H93 -7.3491 -6.7431 15.6696 H 1 UNCH 0.0000 @BOND 1 1 6 1 2 2 8 1 3 3 13 1 4 4 12 2 5 5 9 1 6 5 12 am 7 5 17 1 8 6 7 2 9 6 11 1 10 7 8 1 11 7 15 1 12 8 9 2 13 9 10 1 14 10 11 2 15 10 13 1 16 11 16 1 17 12 13 1 18 13 14 1 19 14 18 1 20 14 19 1 21 14 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE @MOLECULE DEDSIO 30 30 1 0 0 SMALL USER_CHARGES @ATOM 1 I1 -5.9277 -3.7485 17.5165 I 1 DEDS -0.1900 2 N1 -7.6031 -5.6789 15.2548 N.3 1 DEDS -0.3290 3 O1 -9.1485 -7.0536 16.3866 O.2 1 DEDS -0.5700 4 C1 -8.0396 -6.6712 16.0915 C.2 1 DEDS 0.5770 5 C2 -6.6071 -7.0835 16.4559 C.3 1 DEDS 0.0530 6 C3 -6.1729 -6.0175 15.4274 C.3 1 DEDS 0.2250 7 C4 -5.2773 -4.8394 15.8054 C.3 1 DEDS 0.1900 8 C5 -8.2644 -4.8552 14.4181 C.1 1 DEDS 0.0440 9 C6 -8.8468 -4.1161 13.6732 C.1 1 DEDS -0.1050 10 C7 -9.5386 -3.2286 12.7774 C.2 1 DEDS 0.8250 11 O2 -8.9902 -2.8082 11.7717 O.2 1 DEDS -0.5700 12 O3 -10.7945 -2.9591 13.2053 O.3 1 DEDS -0.4300 13 C8 -11.6616 -2.0825 12.4433 C.3 1 DEDS 0.2800 14 C9 -11.0854 -0.6646 12.3609 C.3 1 DEDS 0.0000 15 C10 -12.9718 -2.0345 13.2440 C.3 1 DEDS 0.0000 16 C11 -11.9567 -2.6611 11.0550 C.3 1 DEDS 0.0000 17 H21 -6.3491 -6.9088 17.5022 H 1 DEDS 0.0000 18 H22 -6.3637 -8.1140 16.1833 H 1 DEDS 0.0000 19 H3 -5.7854 -6.4814 14.5077 H 1 DEDS 0.0000 20 H41 -4.2636 -5.2123 15.9925 H 1 DEDS 0.0000 21 H42 -5.1997 -4.1530 14.9539 H 1 DEDS 0.0000 22 H91 -11.8086 0.0350 11.9280 H 1 DEDS 0.0000 23 H92 -10.8019 -0.3018 13.3553 H 1 DEDS 0.0000 24 H93 -10.1827 -0.6256 11.7439 H 1 DEDS 0.0000 25 H101 -13.7192 -1.3943 12.7638 H 1 DEDS 0.0000 26 H102 -12.7948 -1.6590 14.2587 H 1 DEDS 0.0000 27 H103 -13.3969 -3.0388 13.3562 H 1 DEDS 0.0000 28 H111 -11.0696 -2.6584 10.4143 H 1 DEDS 0.0000 29 H112 -12.7341 -2.0860 10.5406 H 1 DEDS 0.0000 30 H113 -12.2865 -3.7034 11.1303 H 1 DEDS 0.0000 @BOND 1 1 7 1 2 2 4 am 3 2 6 1 4 2 8 1 5 3 4 2 6 4 5 1 7 5 6 1 8 5 17 1 9 5 18 1 10 6 7 1 11 6 19 1 12 7 20 1 13 7 21 1 14 8 9 3 15 9 10 1 16 10 11 2 17 10 12 1 18 12 13 1 19 13 14 1 20 13 15 1 21 13 16 1 22 14 22 1 23 14 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 28 16 28 1 29 16 29 1 30 16 30 1 @SUBSTRUCTURE 1 DEDS 1 @COMMENT COMMENT 3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL @MOLECULE DEFGIE 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.6503 -1.9638 17.5989 O.3 1 DEFG -0.6330 2 O2 -8.2970 -8.6174 11.9631 O.2 1 DEFG -0.5700 3 N1 -7.8676 -3.2432 15.4362 N.3 1 DEFG -0.4580 4 N2 -8.7696 -2.2352 15.6402 N.2 1 DEFG -0.2490 5 N3 -8.5539 -1.6405 16.7510 N.2 1 DEFG 0.7410 6 N4 -10.4153 -7.9000 11.6863 N.3 1 DEFG -0.8000 7 C1 -8.2447 -4.3502 14.6567 C.2 1 DEFG 0.1000 8 C2 -7.4565 -5.5082 14.6883 C.2 1 DEFG -0.1500 9 C3 -7.7630 -6.6105 13.8830 C.2 1 DEFG -0.1500 10 C4 -8.8600 -6.5678 13.0169 C.2 1 DEFG 0.0862 11 C5 -9.6269 -5.4011 12.9415 C.2 1 DEFG -0.1500 12 C6 -9.3129 -4.3018 13.7508 C.2 1 DEFG -0.1500 13 C7 -9.4532 -0.5219 17.0486 C.3 1 DEFG 0.0990 14 C8 -9.1468 -7.7630 12.1793 C.2 1 DEFG 0.5438 15 H1 -7.2929 -3.4518 16.2594 H 1 DEFG 0.4000 16 H2 -6.5894 -5.5640 15.3427 H 1 DEFG 0.1500 17 H3 -7.1384 -7.5008 13.9309 H 1 DEFG 0.1500 18 H41 -10.6146 -8.7831 11.2330 H 1 DEFG 0.3700 19 H42 -11.1979 -7.3917 12.0710 H 1 DEFG 0.3700 20 H5 -10.4493 -5.3117 12.2384 H 1 DEFG 0.1500 21 H6 -9.9079 -3.3965 13.6574 H 1 DEFG 0.1500 22 H71 -9.1601 -0.0677 17.9985 H 1 DEFG 0.0000 23 H72 -10.4738 -0.9061 17.1196 H 1 DEFG 0.0000 24 H73 -9.3720 0.2148 16.2455 H 1 DEFG 0.0000 @BOND 1 1 5 1 2 2 14 2 3 3 15 1 4 3 7 1 5 3 4 1 6 4 5 2 7 5 13 1 8 6 19 1 9 6 18 1 10 6 14 am 11 7 12 1 12 7 8 2 13 8 16 1 14 8 9 1 15 9 17 1 16 9 10 2 17 10 14 1 18 10 11 1 19 11 20 1 20 11 12 2 21 12 21 1 22 13 24 1 23 13 23 1 24 13 22 1 @SUBSTRUCTURE 1 DEFG 1 @COMMENT COMMENT 3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR @MOLECULE DEFLEF 30 31 1 0 0 SMALL USER_CHARGES @ATOM 1 C7 -9.1314 -3.5948 15.6257 C.3 1 DEFL 0.6002 2 N1 -7.7250 -3.6049 15.3432 N.3 1 DEFL -0.3441 3 N11 -6.9334 -2.5823 15.8506 N.2 1 DEFL 1.0240 4 O12 -7.5588 -1.6178 16.2889 O.3 1 DEFL -0.5200 5 O13 -5.7189 -2.7332 15.7835 O.2 1 DEFL -0.5200 6 C2 -7.2435 -4.8845 15.1191 C.2 1 DEFL 0.6900 7 O21 -6.0872 -5.2548 15.0130 O.2 1 DEFL -0.5700 8 N3 -8.3595 -5.7414 14.9780 N.3 1 DEFL -0.4201 9 C31 -8.3523 -6.9662 15.6140 C.2 1 DEFL 0.5690 10 C33 -7.1899 -7.8774 15.3173 C.3 1 DEFL 0.0610 11 O32 -9.2218 -7.2723 16.4290 O.2 1 DEFL -0.5700 12 C8 -9.5719 -4.9472 15.0440 C.3 1 DEFL 0.6002 13 N4 -10.0990 -4.5535 13.7691 N.3 1 DEFL -0.3441 14 N41 -10.7339 -5.5078 12.9842 N.2 1 DEFL 1.0240 15 O43 -10.5619 -6.6701 13.3489 O.3 1 DEFL -0.5200 16 O42 -11.3625 -5.1013 12.0137 O.2 1 DEFL -0.5200 17 C5 -10.4324 -3.2093 13.7310 C.2 1 DEFL 0.6900 18 O51 -11.0421 -2.6006 12.8689 O.2 1 DEFL -0.5700 19 N6 -9.8896 -2.6024 14.8872 N.3 1 DEFL -0.4201 20 C61 -10.6610 -1.7109 15.6047 C.2 1 DEFL 0.5690 21 C62 -11.2269 -0.5395 14.8449 C.3 1 DEFL 0.0610 22 O63 -10.9224 -1.8980 16.7924 O.2 1 DEFL -0.5700 23 H1 -10.3778 -5.3843 15.6469 H 1 DEFL 0.0000 24 H2 -9.2798 -3.5739 16.7128 H 1 DEFL 0.0000 25 H3 -12.2319 -0.7810 14.4902 H 1 DEFL 0.0000 26 H4 -11.2764 0.3258 15.5124 H 1 DEFL 0.0000 27 H5 -10.5849 -0.2723 14.0011 H 1 DEFL 0.0000 28 H6 -6.4077 -7.7332 16.0666 H 1 DEFL 0.0000 29 H7 -7.5352 -8.9149 15.3490 H 1 DEFL 0.0000 30 H8 -6.7905 -7.6904 14.3167 H 1 DEFL 0.0000 @BOND 1 1 24 1 2 1 19 1 3 1 12 1 4 1 2 1 5 2 6 am 6 2 3 1 7 3 5 2 8 3 4 1 9 6 8 am 10 6 7 2 11 8 12 1 12 8 9 am 13 9 11 2 14 9 10 1 15 10 30 1 16 10 29 1 17 10 28 1 18 12 23 1 19 12 13 1 20 13 17 am 21 13 14 1 22 14 16 2 23 14 15 1 24 17 19 am 25 17 18 2 26 19 20 am 27 20 22 2 28 20 21 1 29 21 27 1 30 21 26 1 31 21 25 1 @SUBSTRUCTURE 1 DEFL 1 @COMMENT COMMENT 1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 @MOLECULE DEFPUZ 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.5280 -2.2949 13.2039 S.3 1 DEFP 0.1277 2 N1 -8.2249 -3.8928 12.8813 N.2 1 DEFP -0.5095 3 N2 -9.3793 -3.9515 14.8870 N.2 1 DEFP -0.7470 4 N3 -8.6318 -5.9843 13.9011 N.3 1 DEFP -0.8521 5 N4 -9.8482 -1.7000 15.4686 N.3 1 DEFP -0.7320 6 C1 -8.7227 -4.6391 13.8672 C.2 1 DEFP 0.7048 7 C2 -9.3457 -2.6327 14.6834 C.2 1 DEFP 0.8250 8 C3 -10.0374 -4.6671 15.9618 C.3 1 DEFP 0.5140 9 C4 -7.8678 -6.6834 12.8794 C.3 1 DEFP 0.3691 10 H3 -8.6379 -6.4818 14.7822 H 1 DEFP 0.4000 11 H410 -9.7421 -0.7401 15.1667 H 1 DEFP 0.4500 12 H420 -10.3029 -1.9385 16.3336 H 1 DEFP 0.4500 13 H31 -10.7085 -5.4281 15.5524 H 1 DEFP 0.0000 14 H32 -10.6371 -3.9859 16.5691 H 1 DEFP 0.0000 15 H33 -9.2838 -5.1330 16.6031 H 1 DEFP 0.0000 16 H41 -8.2268 -6.4407 11.8736 H 1 DEFP 0.0000 17 H42 -7.9808 -7.7633 13.0184 H 1 DEFP 0.0000 18 H43 -6.8022 -6.4427 12.9546 H 1 DEFP 0.0000 @BOND 1 1 7 1 2 1 2 1 3 2 6 2 4 3 8 1 5 3 7 2 6 3 6 am 7 4 10 1 8 4 9 1 9 4 6 am 10 5 12 1 11 5 11 1 12 5 7 am 13 8 15 1 14 8 14 1 15 8 13 1 16 9 18 1 17 9 17 1 18 9 16 1 @SUBSTRUCTURE 1 DEFP 1 @COMMENT COMMENT 5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL @MOLECULE DEFTUD 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.1304 -4.4663 14.8318 N.3 1 DEFT -0.1150 2 N2 -8.5890 -3.2579 14.5227 N.2 1 DEFT -0.0620 3 N3 -7.3806 -3.1618 14.2557 N.2 1 DEFT -0.2110 4 C4 -6.5630 -4.2637 14.2750 C.2 1 DEFT 0.7110 5 N41 -5.2113 -4.0950 13.9826 N.3 1 DEFT -0.7882 6 C42 -4.3709 -5.2668 13.7647 C.3 1 DEFT 0.3691 7 C43 -4.7392 -2.8578 13.3775 C.3 1 DEFT 0.3691 8 N5 -7.0060 -5.4448 14.5547 N.2 1 DEFT -0.6610 9 C6 -8.3283 -5.6049 14.8435 C.2 1 DEFT 0.8410 10 O61 -8.7337 -6.7369 15.0927 O.2 1 DEFT -0.5700 11 C11 -10.5409 -4.4221 15.1188 C.2 1 DEFT 0.1170 12 C12 -11.2387 -3.1967 15.0519 C.2 1 DEFT -0.1500 13 C13 -12.6095 -3.1105 15.3237 C.2 1 DEFT -0.1500 14 C14 -13.3222 -4.2501 15.6714 C.2 1 DEFT -0.1500 15 C15 -12.6626 -5.4707 15.7468 C.2 1 DEFT -0.1500 16 C16 -11.2897 -5.5545 15.4742 C.2 1 DEFT -0.1500 17 H12 -10.7301 -2.2731 14.7845 H 1 DEFT 0.1500 18 H13 -13.1146 -2.1498 15.2622 H 1 DEFT 0.1500 19 H14 -14.3862 -4.1889 15.8836 H 1 DEFT 0.1500 20 H15 -13.2113 -6.3694 16.0194 H 1 DEFT 0.1500 21 H16 -10.8465 -6.5414 15.5569 H 1 DEFT 0.1500 22 H421 -3.3100 -4.9960 13.7350 H 1 DEFT 0.0000 23 H422 -4.4871 -5.9936 14.5759 H 1 DEFT 0.0000 24 H423 -4.6278 -5.7494 12.8160 H 1 DEFT 0.0000 25 H431 -3.6453 -2.8023 13.3833 H 1 DEFT 0.0000 26 H432 -5.0806 -2.7866 12.3397 H 1 DEFT 0.0000 27 H433 -5.1015 -1.9844 13.9300 H 1 DEFT 0.0000 @BOND 1 1 11 1 2 1 9 am 3 1 2 1 4 2 3 2 5 3 4 am 6 4 8 2 7 4 5 am 8 5 7 1 9 5 6 1 10 6 24 1 11 6 23 1 12 6 22 1 13 7 27 1 14 7 26 1 15 7 25 1 16 8 9 am 17 9 10 2 18 11 16 1 19 11 12 2 20 12 17 1 21 12 13 1 22 13 18 1 23 13 14 2 24 14 19 1 25 14 15 1 26 15 20 1 27 15 16 2 28 16 21 1 @SUBSTRUCTURE 1 DEFT 1 @COMMENT COMMENT 4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG @MOLECULE DEFVAL 31 32 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.4342 -2.8238 13.3977 N.2 1 DEFV -0.0930 2 N2 -9.6934 -2.3943 13.4555 N.2 1 DEFV 0.3930 3 C3 -9.7066 -0.8815 13.7261 C.2 1 DEFV 1.1100 4 O31 -10.7615 -0.2874 13.8358 O.2 1 DEFV -0.5700 5 N4 -8.4129 -0.5401 13.8155 N.2 1 DEFV -0.6610 6 C5 -7.7341 -1.6374 13.6288 C.2 1 DEFV 0.7110 7 N51 -6.3513 -1.6309 13.6475 N.3 1 DEFV -0.7882 8 C52 -5.5859 -2.8741 13.7159 C.3 1 DEFV 0.3691 9 C53 -5.6226 -0.4337 14.0725 C.3 1 DEFV 0.3691 10 N21 -10.7805 -3.0429 13.2910 N.3 1 DEFV -0.3400 11 C22 -10.7486 -4.3803 13.7632 C.2 1 DEFV 0.1000 12 C23 -11.4270 -4.7162 14.9447 C.2 1 DEFV -0.1500 13 C24 -11.3694 -6.0168 15.4530 C.2 1 DEFV -0.1500 14 C25 -10.6424 -7.0082 14.7871 C.2 1 DEFV -0.1435 15 C26 -9.9534 -6.6759 13.6170 C.2 1 DEFV -0.1500 16 C27 -10.0077 -5.3760 13.1075 C.2 1 DEFV -0.1500 17 C28 -10.5627 -8.3991 15.3482 C.3 1 DEFV 0.1435 18 H23 -12.0109 -3.9795 15.4934 H 1 DEFV 0.1500 19 H24 -11.9025 -6.2572 16.3723 H 1 DEFV 0.1500 20 H26 -9.3794 -7.4357 13.0880 H 1 DEFV 0.1500 21 H27 -9.4839 -5.1663 12.1769 H 1 DEFV 0.1500 22 H281 -9.7132 -8.4771 16.0335 H 1 DEFV 0.0000 23 H282 -11.4797 -8.6548 15.8894 H 1 DEFV 0.0000 24 H283 -10.4417 -9.1366 14.5479 H 1 DEFV 0.0000 25 H521 -5.9717 -3.6119 13.0047 H 1 DEFV 0.0000 26 H522 -4.5327 -2.7101 13.4646 H 1 DEFV 0.0000 27 H523 -5.6404 -3.2953 14.7249 H 1 DEFV 0.0000 28 H531 -6.0181 0.4616 13.5813 H 1 DEFV 0.0000 29 H532 -5.7030 -0.3081 15.1571 H 1 DEFV 0.0000 30 H533 -4.5614 -0.4978 13.8095 H 1 DEFV 0.0000 31 H1 -11.6614 -2.5831 13.5411 H 1 DEFV 0.4000 @BOND 1 1 6 am 2 1 2 2 3 2 10 1 4 2 3 am 5 3 5 am 6 3 4 2 7 5 6 2 8 6 7 am 9 7 9 1 10 7 8 1 11 8 27 1 12 8 26 1 13 8 25 1 14 9 30 1 15 9 29 1 16 9 28 1 17 10 31 1 18 10 11 1 19 11 16 2 20 11 12 1 21 12 18 1 22 12 13 2 23 13 19 1 24 13 14 1 25 14 17 1 26 14 15 2 27 15 20 1 28 15 16 1 29 16 21 1 30 17 24 1 31 17 23 1 32 17 22 1 @SUBSTRUCTURE 1 DEFV 1 @COMMENT COMMENT 5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T @MOLECULE DEFYUI 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 4.5351 0.7753 0.6190 S.2 1 UNCH -0.3800 2 S2 7.4260 0.8164 1.2032 S.3 1 UNCH -0.3210 3 N1 3.5463 -2.0837 1.7633 N.3 1 UNCH -0.9000 4 C1 5.8668 -0.0165 1.2808 C.2 1 UNCH 0.5066 5 C2 5.9053 -1.3749 1.9129 C.2 1 UNCH -0.1238 6 C3 4.8712 -2.2232 2.0768 C.2 1 UNCH -0.0382 7 C4 5.3188 -3.5162 2.7079 C.3 1 UNCH 0.1382 8 C5 6.6837 -3.1661 3.2747 C.3 1 UNCH 0.0000 9 C6 7.1754 -1.9886 2.4421 C.3 1 UNCH 0.1382 10 H3 6.9476 1.9186 0.6084 H 1 UNCH 0.1800 11 H1 3.0791 -2.9453 1.4923 H 1 UNCH 0.4000 12 H2 3.3440 -1.3084 1.1300 H 1 UNCH 0.4000 13 H41 4.6414 -3.8505 3.5003 H 1 UNCH 0.0000 14 H42 5.3906 -4.3023 1.9481 H 1 UNCH 0.0000 15 H51 6.5838 -2.8628 4.3252 H 1 UNCH 0.0000 16 H52 7.3764 -4.0132 3.2456 H 1 UNCH 0.0000 17 H61 7.7524 -1.3119 3.0793 H 1 UNCH 0.0000 18 H62 7.8066 -2.3317 1.6146 H 1 UNCH 0.0000 @BOND 1 1 4 2 2 2 4 1 3 2 10 1 4 3 6 1 5 3 11 1 6 3 12 1 7 4 5 1 8 5 6 2 9 5 9 1 10 6 7 1 11 7 8 1 12 7 13 1 13 7 14 1 14 8 9 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-IMINOCYCLOPENTANE-DITHIOIC ACID @MOLECULE DEGLUW 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -7.0655 -3.0586 13.4596 CL 1 DEGL -0.1990 2 N1 -9.5673 -2.7463 13.5025 N.3 1 DEGL -0.7544 3 N2 -8.8127 -4.6800 14.6042 N.2 1 DEGL -0.8334 4 C1 -8.6274 -3.5633 13.9103 C.2 1 DEGL 0.9078 5 C2 -10.1616 -5.1183 14.9949 C.3 1 DEGL 0.4895 6 C3 -7.6713 -5.5292 15.0128 C.3 1 DEGL 0.4895 7 H3 -10.5459 -2.8959 13.6839 H 1 DEGL 0.4500 8 H4 -9.2827 -1.9268 12.9795 H 1 DEGL 0.4500 9 H21 -10.6231 -4.3504 15.6227 H 1 DEGL 0.0000 10 H22 -10.7648 -5.2756 14.0958 H 1 DEGL 0.0000 11 H23 -10.1260 -6.0544 15.5588 H 1 DEGL 0.0000 12 H31 -6.9997 -4.9543 15.6572 H 1 DEGL 0.0000 13 H32 -8.0185 -6.4018 15.5737 H 1 DEGL 0.0000 14 H33 -7.1420 -5.8837 14.1234 H 1 DEGL 0.0000 @BOND 1 1 4 1 2 2 8 1 3 2 7 1 4 2 4 am 5 3 6 1 6 3 5 1 7 3 4 2 8 5 11 1 9 5 10 1 10 5 9 1 11 6 14 1 12 6 13 1 13 6 12 1 @SUBSTRUCTURE 1 DEGL 1 @COMMENT COMMENT N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE @MOLECULE DEGRIQ 37 40 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.9857 -5.7114 17.0579 C.2 1 DEGR -0.1500 2 C2 -6.5959 -5.7507 16.8925 C.2 1 DEGR -0.1435 3 C3 -5.9181 -4.5743 16.5569 C.2 1 DEGR -0.1500 4 C4 -6.6205 -3.3820 16.3672 C.2 1 DEGR -0.1500 5 C5 -8.0109 -3.3379 16.5219 C.2 1 DEGR 0.1000 6 C6 -8.8966 -1.8414 14.8803 C.3 1 DEGR 0.5126 7 C7 -10.1023 -2.5606 14.3144 C.2 1 DEGR -0.1435 8 C8 -10.3294 -2.5699 12.9286 C.2 1 DEGR -0.1500 9 C9 -11.4422 -3.2273 12.3901 C.2 1 DEGR -0.1435 10 C10 -12.3182 -3.8963 13.2509 C.2 1 DEGR -0.1500 11 C11 -12.1011 -3.8854 14.6307 C.2 1 DEGR -0.1500 12 C12 -11.0015 -3.2137 15.1772 C.2 1 DEGR 0.1000 13 C13 -10.2021 -4.4947 17.0327 C.3 1 DEGR 0.5126 14 C14 -8.6982 -4.5172 16.8627 C.2 1 DEGR -0.1435 15 C15 -9.9814 -2.0971 17.0147 C.3 1 DEGR 0.7382 16 C16 -5.8376 -7.0227 17.1305 C.3 1 DEGR 0.1435 17 C17 -11.6576 -3.2664 10.9063 C.3 1 DEGR 0.1435 18 N1 -8.7016 -2.1166 16.3161 N.3 1 DEGR -0.8382 19 N2 -10.7987 -3.2239 16.5807 N.3 1 DEGR -0.8382 20 H1 -8.5219 -6.6173 17.3332 H 1 DEGR 0.1500 21 H3 -4.8368 -4.5751 16.4426 H 1 DEGR 0.1500 22 H4 -6.0781 -2.4754 16.1129 H 1 DEGR 0.1500 23 H61 -9.0607 -0.7626 14.7625 H 1 DEGR 0.0000 24 H62 -8.0001 -2.0909 14.2981 H 1 DEGR 0.0000 25 H8 -9.6286 -2.0652 12.2667 H 1 DEGR 0.1500 26 H10 -13.1800 -4.4282 12.8552 H 1 DEGR 0.1500 27 H11 -12.8013 -4.3953 15.2869 H 1 DEGR 0.1500 28 H131 -10.4232 -4.6105 18.1015 H 1 DEGR 0.0000 29 H132 -10.6530 -5.3547 16.5210 H 1 DEGR 0.0000 30 H151 -10.5062 -1.1488 16.8309 H 1 DEGR 0.0000 31 H152 -9.8253 -2.1309 18.1024 H 1 DEGR 0.0000 32 H161 -4.9325 -7.0594 16.5151 H 1 DEGR 0.0000 33 H162 -6.4450 -7.8946 16.8659 H 1 DEGR 0.0000 34 H163 -5.5521 -7.0965 18.1844 H 1 DEGR 0.0000 35 H171 -11.2785 -2.3547 10.4326 H 1 DEGR 0.0000 36 H172 -12.7241 -3.3363 10.6678 H 1 DEGR 0.0000 37 H173 -11.1415 -4.1301 10.4760 H 1 DEGR 0.0000 @BOND 1 1 2 2 2 1 14 1 3 1 20 1 4 2 3 1 5 2 16 1 6 3 4 2 7 3 21 1 8 4 5 1 9 4 22 1 10 5 14 2 11 5 18 1 12 6 7 1 13 6 18 1 14 6 23 1 15 6 24 1 16 7 8 2 17 7 12 1 18 8 9 1 19 8 25 1 20 9 10 2 21 9 17 1 22 10 11 1 23 10 26 1 24 11 12 2 25 11 27 1 26 12 19 1 27 13 14 1 28 13 19 1 29 13 28 1 30 13 29 1 31 15 18 1 32 15 19 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 17 36 1 40 17 37 1 @SUBSTRUCTURE 1 DEGR 1 @COMMENT COMMENT DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 @MOLECULE DEKRUG 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8865 -4.6665 14.3584 N.3 1 CHGB -0.6602 2 C1 -8.0729 -5.6408 13.3123 C.3 1 CHGB 0.3001 3 C2 -6.6569 -4.1885 14.7514 C.2 1 CHGB 0.6900 4 O2 -5.5627 -4.6332 14.4383 O.2 1 CHGB -0.5700 5 N3 -6.8386 -3.1297 15.5768 N.3 1 CHGB -0.4900 6 C4 -8.1605 -2.8053 15.6746 C.2 1 CHGB 0.5690 7 O4 -8.5763 -1.8994 16.3863 O.2 1 CHGB -0.5700 8 C5 -8.9540 -3.7643 14.7652 C.3 1 CHGB 0.7021 9 C6 -9.6253 -3.0593 13.6166 C.2 1 CHGB 0.2890 10 O6 -9.0375 -2.3973 12.7662 O.2 1 CHGB -0.5700 11 N7 -10.9235 -3.3216 13.6742 N.3 1 CHGB -0.5600 12 C8 -11.1332 -4.1376 14.7033 C.2 1 CHGB 0.5000 13 O8 -12.2132 -4.5926 15.0578 O.2 1 CHGB -0.5700 14 O9 -9.9888 -4.4773 15.3670 O.3 1 CHGB -0.4300 15 H11 -7.1997 -6.2969 13.2543 H 1 CHGB 0.0000 16 H12 -8.9619 -6.2404 13.5231 H 1 CHGB 0.0000 17 H13 -8.1838 -5.1276 12.3532 H 1 CHGB 0.0000 18 H3 -6.0961 -2.6200 16.0165 H 1 CHGB 0.3700 @BOND 1 1 8 1 2 1 3 am 3 1 2 1 4 2 17 1 5 2 16 1 6 2 15 1 7 3 5 am 8 3 4 2 9 5 18 1 10 5 6 am 11 6 8 1 12 6 7 2 13 8 14 1 14 8 9 1 15 9 11 am 16 9 10 2 17 11 12 am 18 12 14 1 19 12 13 2 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT METHYLAMMONIUM 1-METHYLCAFFOLIDE @MOLECULE DEMBIG 23 24 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.7445 -3.7916 15.2852 N.2 1 UNCH -0.1260 2 N2 -7.1959 -4.2918 14.2766 N.2 1 UNCH -0.0620 3 N3 -7.8642 -5.2231 13.5143 N.3 1 UNCH -0.2981 4 C4 -9.1503 -5.6685 13.7609 C.2 1 UNCH 0.6390 5 N5 -9.6756 -5.0676 14.8855 N.3 1 UNCH 0.2942 6 C6 -10.9052 -5.2472 15.4531 C.2 1 UNCH 0.0365 7 N7 -11.0541 -4.5019 16.5242 N.2 1 UNCH -0.5653 8 C8 -9.8639 -3.7970 16.6614 C.2 1 UNCH 0.1412 9 C810 -8.9977 -4.1502 15.6372 C.2 1 UNCH -0.0256 10 C31 -7.1463 -5.7308 12.3511 C.3 1 UNCH 0.3001 11 C32 -7.6457 -5.1542 11.0278 C.3 1 UNCH 0.2900 12 CL1 -7.3227 -3.4060 10.9092 CL 1 UNCH -0.2900 13 O4 -9.8096 -6.4774 13.1245 O.2 1 UNCH -0.5700 14 C81 -9.6301 -2.8432 17.7476 C.2 1 UNCH 0.7160 15 N82 -8.4226 -2.1978 17.7455 N.3 1 UNCH -0.8000 16 O82 -10.4437 -2.5999 18.6336 O.2 1 UNCH -0.5700 17 H1 -7.2815 -6.8190 12.3301 H 1 UNCH 0.0000 18 H2 -6.0737 -5.5413 12.4793 H 1 UNCH 0.0000 19 H3 -7.1324 -5.6357 10.1904 H 1 UNCH 0.0000 20 H4 -8.7223 -5.2986 10.9008 H 1 UNCH 0.0000 21 H5 -11.6409 -5.9287 15.0441 H 1 UNCH 0.1500 22 H6 -8.2619 -1.5163 18.4738 H 1 UNCH 0.3700 23 H7 -7.7280 -2.3242 17.0231 H 1 UNCH 0.3700 @BOND 1 1 2 2 2 1 9 1 3 2 3 1 4 3 4 am 5 3 10 1 6 4 5 am 7 4 13 2 8 5 6 am 9 5 9 1 10 6 7 2 11 6 21 1 12 7 8 1 13 8 9 2 14 8 14 1 15 10 11 1 16 10 17 1 17 10 18 1 18 11 12 1 19 11 19 1 20 11 20 1 21 14 15 am 22 14 16 2 23 15 22 1 24 15 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ @MOLECULE DEPKEO 19 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S10 -7.7634 -5.3978 15.5857 S.3 1 UNCH -0.2030 2 C101 -7.5524 -3.6856 15.2249 C.2 1 UNCH 0.4115 3 N1 -6.4222 -3.1211 15.7338 N.2 1 UNCH -0.6200 4 C2 -6.2365 -1.8095 15.4717 C.2 1 UNCH 0.1600 5 C3 -7.1379 -1.0738 14.7293 C.2 1 UNCH 0.1600 6 N4 -8.2627 -1.6186 14.2179 N.2 1 UNCH -0.6200 7 C41 -8.4605 -2.9398 14.4756 C.2 1 UNCH 0.3925 8 O5 -9.6194 -3.4158 13.9246 O.3 1 UNCH -0.1650 9 C51 -9.9885 -4.7232 14.0769 C.2 1 UNCH 0.0825 10 C6 -11.1942 -5.0715 13.4619 C.2 1 UNCH -0.1500 11 C7 -11.6684 -6.3752 13.5510 C.2 1 UNCH -0.1500 12 C8 -10.9136 -7.2912 14.2578 C.2 1 UNCH 0.1600 13 N9 -9.7459 -6.9869 14.8628 N.2 1 UNCH -0.6200 14 C91 -9.2956 -5.7092 14.7669 C.2 1 UNCH 0.4115 15 H2 -5.3355 -1.3647 15.8789 H 1 UNCH 0.1500 16 H3 -6.9810 -0.0210 14.5235 H 1 UNCH 0.1500 17 H6 -11.7621 -4.3238 12.9135 H 1 UNCH 0.1500 18 H7 -12.6013 -6.6670 13.0815 H 1 UNCH 0.1500 19 H8 -11.2338 -8.3244 14.3613 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 7 1 5 3 4 1 6 4 5 2 7 4 15 1 8 5 6 1 9 5 16 1 10 6 7 2 11 7 8 1 12 8 9 1 13 9 10 2 14 9 14 1 15 10 11 1 16 10 17 1 17 11 12 2 18 11 18 1 19 12 13 1 20 12 19 1 21 13 14 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K) @MOLECULE DERZUV 31 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.1769 -4.8550 15.2337 N.2 1 DERZ -0.4054 2 C2 -7.2739 -4.1977 16.1202 C.2 1 DERZ 1.0110 3 O2 -7.1854 -4.3829 17.3173 O.2 1 DERZ -0.5700 4 N3 -6.5151 -3.3895 15.3349 N.3 1 DERZ -0.7301 5 C4 -7.0502 -3.2524 13.9910 C.3 1 DERZ 0.4051 6 C5 -8.0336 -4.4238 13.9687 C.2 1 DERZ 0.6038 7 N6 -9.1687 -5.7276 15.7632 N.2 1 DERZ -0.2800 8 C7 -10.3170 -5.0990 15.9082 C.2 1 DERZ 0.2500 9 O7 -10.5943 -3.9086 15.5994 O.3 1 DERZ -0.8610 10 C8 -11.4389 -6.0393 16.4914 C.3 1 DERZ 1.0810 11 F81 -10.9924 -6.7913 17.5401 F 1 DERZ -0.3400 12 F82 -11.8557 -6.9368 15.5444 F 1 DERZ -0.3400 13 F83 -12.5599 -5.3994 16.9285 F 1 DERZ -0.3400 14 C9 -7.7587 -1.9000 13.8887 C.3 1 DERZ 0.0000 15 C10 -5.8936 -3.3856 13.0062 C.3 1 DERZ 0.0000 16 N11 -8.6179 -4.9127 12.8496 N.3 1 DERZ -0.8334 17 C12 -8.5077 -4.3355 11.5054 C.3 1 DERZ 0.4895 18 C13 -9.4712 -6.1172 12.9432 C.3 1 DERZ 0.4895 19 H3 -5.9521 -2.6942 15.8044 H 1 DERZ 0.3700 20 H91 -7.0585 -1.0793 14.0843 H 1 DERZ 0.0000 21 H92 -8.5672 -1.8152 14.6232 H 1 DERZ 0.0000 22 H93 -8.1967 -1.7264 12.9041 H 1 DERZ 0.0000 23 H101 -6.1908 -3.1614 11.9792 H 1 DERZ 0.0000 24 H102 -5.0819 -2.6931 13.2597 H 1 DERZ 0.0000 25 H103 -5.4763 -4.3990 13.0214 H 1 DERZ 0.0000 26 H121 -8.4550 -3.2495 11.5397 H 1 DERZ 0.0000 27 H122 -7.6248 -4.7466 11.0090 H 1 DERZ 0.0000 28 H123 -9.3932 -4.5900 10.9134 H 1 DERZ 0.0000 29 H131 -9.5625 -6.5822 11.9553 H 1 DERZ 0.0000 30 H132 -10.4714 -5.8390 13.2801 H 1 DERZ 0.0000 31 H133 -9.0106 -6.8650 13.5932 H 1 DERZ 0.0000 @BOND 1 1 2 am 2 1 6 2 3 1 7 1 4 2 3 2 5 2 4 am 6 4 5 1 7 4 19 1 8 5 6 1 9 5 14 1 10 5 15 1 11 6 16 am 12 7 8 2 13 8 9 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 13 1 18 14 20 1 19 14 21 1 20 14 22 1 21 15 23 1 22 15 24 1 23 15 25 1 24 16 17 1 25 16 18 1 26 17 26 1 27 17 27 1 28 17 28 1 29 18 29 1 30 18 30 1 31 18 31 1 @SUBSTRUCTURE 1 DERZ 1 @COMMENT COMMENT 5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO @MOLECULE DESWUT 19 19 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.1152 -6.2943 17.3051 S.3 1 UNCH -0.0800 2 C2 -7.9291 -6.6736 16.1353 C.2 1 UNCH 0.2281 3 N3 -7.8764 -5.8877 15.0859 N.2 1 UNCH -0.5653 4 C4 -8.8488 -4.8838 15.1976 C.2 1 UNCH 0.1412 5 C5 -9.6135 -4.9506 16.3592 C.2 1 UNCH 0.1240 6 N6 -10.6115 -4.1403 16.7818 N.3 1 UNCH -0.8840 7 C7 -9.0289 -3.8675 14.1554 C.2 1 UNCH 0.8060 8 O8 -9.9225 -3.0242 14.1735 O.2 1 UNCH -0.5700 9 O9 -8.0965 -3.9698 13.1607 O.3 1 UNCH -0.4300 10 C10 -8.2024 -3.0185 12.0944 C.3 1 UNCH 0.2800 11 C11 -7.4611 -1.7442 12.4528 C.3 1 UNCH 0.0000 12 H61 -11.0253 -3.4748 16.1263 H 1 UNCH 0.4000 13 H62 -11.2451 -4.4569 17.5093 H 1 UNCH 0.4000 14 H101 -7.7424 -3.4747 11.2117 H 1 UNCH 0.0000 15 H102 -9.2495 -2.8165 11.8416 H 1 UNCH 0.0000 16 H111 -6.4170 -1.9634 12.6993 H 1 UNCH 0.0000 17 H112 -7.9025 -1.2667 13.3333 H 1 UNCH 0.0000 18 H113 -7.4860 -1.0342 11.6214 H 1 UNCH 0.0000 19 H2 -7.2632 -7.5178 16.2574 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 19 1 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 6 12 1 10 6 13 1 11 7 8 2 12 7 9 1 13 9 10 1 14 10 11 1 15 10 14 1 16 10 15 1 17 11 16 1 18 11 17 1 19 11 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER @MOLECULE DESYOP 9 8 1 0 0 SMALL USER_CHARGES @ATOM 1 N11 -7.1934 -3.8409 12.5785 N.1 1 UNCH -0.5571 2 N21 -8.4774 -5.1940 15.4500 N.3 1 UNCH -0.9000 3 C11 -7.8997 -3.9600 13.4921 C.1 1 UNCH 0.4921 4 C21 -8.7804 -4.1387 14.6140 C.2 1 UNCH 0.1650 5 C31 -9.8226 -3.3189 14.7969 C.2 1 UNCH -0.3000 6 H211 -7.9771 -5.9525 14.9883 H 1 UNCH 0.4000 7 H221 -9.2677 -5.5241 15.9970 H 1 UNCH 0.4000 8 H311 -10.4925 -3.4350 15.6417 H 1 UNCH 0.1500 9 H321 -10.0267 -2.4988 14.1139 H 1 UNCH 0.1500 @BOND 1 1 3 3 2 2 4 1 3 2 6 1 4 2 7 1 5 3 4 1 6 4 5 2 7 5 8 1 8 5 9 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-AMINOPROPENENITRILE (AT 97DEG.K) @MOLECULE DEWHOC 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3676 -5.5806 14.0718 N.3 1 DEWH -0.4271 2 N2 -8.5698 -6.0240 15.3507 N.2 1 DEWH -0.4920 3 O1 -9.8035 -4.9686 18.5609 O.3 1 DEWH -0.6500 4 O2 -9.0403 -6.9904 17.9272 O.2 1 DEWH -0.5700 5 O3 -10.0331 -3.1710 16.7850 O.2 1 DEWH -0.5700 6 O4 -10.2037 -0.6724 12.2356 O.3 1 DEWH -0.3625 7 O5 -9.1683 -2.1606 10.6474 O.3 1 DEWH -0.3625 8 C1 -9.3167 -5.8352 17.6563 C.2 1 DEWH 0.7200 9 C2 -9.1309 -5.2607 16.2432 C.2 1 DEWH 0.4500 10 C3 -9.5781 -3.8784 15.8931 C.2 1 DEWH 0.4838 11 C4 -9.4570 -3.4459 14.5039 C.2 1 DEWH 0.0862 12 C5 -9.9419 -2.1856 14.1234 C.2 1 DEWH -0.1500 13 C6 -9.8013 -1.8386 12.8032 C.2 1 DEWH 0.0825 14 C7 -9.7993 -0.8806 10.8658 C.3 1 DEWH 0.5600 15 C8 -9.2115 -2.6873 11.9008 C.2 1 DEWH 0.0825 16 C9 -8.7274 -3.9306 12.2675 C.2 1 DEWH -0.1500 17 C10 -8.8426 -4.3457 13.6061 C.2 1 DEWH 0.1000 18 C11 -7.7655 -6.5799 13.1758 C.3 1 DEWH 0.3691 19 C12 -8.8366 -7.4193 12.4958 C.3 1 DEWH 0.0000 20 H1 -10.0069 -4.0709 18.2009 H 1 DEWH 0.5000 21 H5 -10.4088 -1.5108 14.8327 H 1 DEWH 0.1500 22 H71 -10.6849 -0.8117 10.2237 H 1 DEWH 0.0000 23 H72 -9.0955 -0.0894 10.5831 H 1 DEWH 0.0000 24 H9 -8.2738 -4.5488 11.5020 H 1 DEWH 0.1500 25 H111 -7.1040 -6.1142 12.4373 H 1 DEWH 0.0000 26 H112 -7.1188 -7.2462 13.7617 H 1 DEWH 0.0000 27 H121 -8.3737 -8.1793 11.8587 H 1 DEWH 0.0000 28 H122 -9.4931 -6.8067 11.8703 H 1 DEWH 0.0000 29 H123 -9.4627 -7.9303 13.2348 H 1 DEWH 0.0000 @BOND 1 1 18 1 2 1 17 1 3 1 2 1 4 2 9 2 5 3 20 1 6 3 8 1 7 4 8 2 8 5 10 2 9 6 14 1 10 6 13 1 11 7 15 1 12 7 14 1 13 8 9 1 14 9 10 1 15 10 11 1 16 11 17 2 17 11 12 1 18 12 21 1 19 12 13 2 20 13 15 1 21 14 23 1 22 14 22 1 23 15 16 2 24 16 24 1 25 16 17 1 26 18 26 1 27 18 25 1 28 18 19 1 29 19 29 1 30 19 28 1 31 19 27 1 @SUBSTRUCTURE 1 DEWH 1 @COMMENT COMMENT 1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB @MOLECULE DEWJEU 36 36 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.0972 -2.0262 16.5258 SI 1 UNCH 0.5995 2 N1 -8.5132 -3.2349 15.3353 N.3 1 UNCH -0.5580 3 C1 -7.5744 -3.9060 14.5245 C.2 1 UNCH -0.0500 4 C2 -9.8488 -3.6315 15.0982 C.2 1 UNCH -0.0500 5 C3 -6.2557 -1.7532 16.5708 C.3 1 UNCH -0.0805 6 C4 -8.6973 -2.6455 18.1795 C.3 1 UNCH -0.0805 7 C5 -8.9706 -0.4497 16.0458 C.3 1 UNCH -0.0805 8 H1 -6.5323 -3.6400 14.6647 H 1 UNCH 0.1500 9 H2 -10.6078 -3.1409 15.7003 H 1 UNCH 0.1500 10 H31 -5.7234 -2.6722 16.8345 H 1 UNCH 0.0000 11 H32 -5.8811 -1.4053 15.6033 H 1 UNCH 0.0000 12 H33 -5.9985 -0.9955 17.3176 H 1 UNCH 0.0000 13 H41 -9.7831 -2.7801 18.1836 H 1 UNCH 0.0000 14 H42 -8.2355 -3.6059 18.4281 H 1 UNCH 0.0000 15 H43 -8.4450 -1.9351 18.9727 H 1 UNCH 0.0000 16 H51 -8.6688 -0.1249 15.0453 H 1 UNCH 0.0000 17 H52 -10.0568 -0.5808 16.0464 H 1 UNCH 0.0000 18 H53 -8.7299 0.3544 16.7479 H 1 UNCH 0.0000 19 C2B -7.9193 -4.8359 13.6118 C.2 1 UNCH -0.0500 20 C1B -10.1936 -4.5614 14.1855 C.2 1 UNCH -0.0500 21 N1B -9.2548 -5.2325 13.3747 N.3 1 UNCH -0.5580 22 H2B -7.1602 -5.3265 13.0097 H 1 UNCH 0.1500 23 H1B -11.2357 -4.8274 14.0453 H 1 UNCH 0.1500 24 SI1B -9.6708 -6.4412 12.1842 SI 1 UNCH 0.5995 25 C3B -11.5123 -6.7142 12.1392 C.3 1 UNCH -0.0805 26 C4B -9.0707 -5.8219 10.5305 C.3 1 UNCH -0.0805 27 C5B -8.7974 -8.0177 12.6642 C.3 1 UNCH -0.0805 28 H31B -12.0446 -5.7952 11.8755 H 1 UNCH 0.0000 29 H32B -11.8869 -7.0621 13.1067 H 1 UNCH 0.0000 30 H33B -11.7695 -7.4719 11.3924 H 1 UNCH 0.0000 31 H41B -7.9849 -5.6873 10.5264 H 1 UNCH 0.0000 32 H42B -9.5325 -4.8615 10.2819 H 1 UNCH 0.0000 33 H43B -9.3230 -6.5323 9.7373 H 1 UNCH 0.0000 34 H51B -9.0992 -8.3425 13.6647 H 1 UNCH 0.0000 35 H52B -7.7112 -7.8866 12.6636 H 1 UNCH 0.0000 36 H53B -9.0381 -8.8218 11.9621 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 1 7 3 8 1 8 3 19 2 9 4 9 1 10 4 20 2 11 5 10 1 12 5 11 1 13 5 12 1 14 6 13 1 15 6 14 1 16 6 15 1 17 7 16 1 18 7 17 1 19 7 18 1 20 19 21 1 21 19 22 1 22 20 21 1 23 20 23 1 24 21 24 1 25 24 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 25 29 1 30 25 30 1 31 26 31 1 32 26 32 1 33 26 33 1 34 27 34 1 35 27 35 1 36 27 36 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C) @MOLECULE DEXCIS 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -7.8012 -7.5904 15.3143 O.2 1 UNCH -0.5700 2 C1 -8.2668 -6.9256 14.4220 C.2 1 UNCH 0.5770 3 C2 -9.5295 -6.0902 14.1183 C.3 1 UNCH 0.0530 4 C3 -8.6112 -5.4240 13.0420 C.3 1 UNCH 0.3330 5 N1 -7.6995 -6.5714 13.2338 N.3 1 UNCH -0.6550 6 C4 -10.0809 -5.2714 15.2727 C.3 1 UNCH 0.2800 7 C5 -11.1254 -4.2773 14.7838 C.3 1 UNCH 0.0000 8 O2 -10.7327 -6.1587 16.1822 O.3 1 UNCH -0.6800 9 C6 -7.9553 -3.9911 13.2686 C.2 1 UNCH -0.1080 10 C7 -8.2824 -2.9044 12.4304 C.2 1 UNCH -0.1500 11 C8 -7.7267 -1.6333 12.6045 C.2 1 UNCH -0.1500 12 C9 -6.8156 -1.4081 13.6293 C.2 1 UNCH -0.1500 13 C10 -6.4615 -2.4529 14.4745 C.2 1 UNCH -0.1500 14 C11 -7.0220 -3.7211 14.2929 C.2 1 UNCH -0.1500 15 H2 -10.3161 -6.7129 13.6653 H 1 UNCH 0.0000 16 H3 -9.0665 -5.4911 12.0430 H 1 UNCH 0.0000 17 H1 -6.6884 -6.5562 13.2136 H 1 UNCH 0.3700 18 H4 -9.2861 -4.7540 15.8190 H 1 UNCH 0.0000 19 H15 -10.7067 -3.5487 14.0859 H 1 UNCH 0.0000 20 H25 -11.9513 -4.7935 14.2812 H 1 UNCH 0.0000 21 H35 -11.5618 -3.7342 15.6291 H 1 UNCH 0.0000 22 H7 -8.9921 -3.0533 11.6174 H 1 UNCH 0.1500 23 H8 -8.0059 -0.8222 11.9367 H 1 UNCH 0.1500 24 H9 -6.3802 -0.4220 13.7672 H 1 UNCH 0.1500 25 H10 -5.7468 -2.2857 15.2767 H 1 UNCH 0.1500 26 H11 -6.7207 -4.5162 14.9742 H 1 UNCH 0.1500 27 H5 -10.9177 -5.6630 16.9988 H 1 UNCH 0.4000 @BOND 1 1 2 2 2 2 5 am 3 2 3 1 4 3 15 1 5 3 6 1 6 3 4 1 7 4 16 1 8 4 9 1 9 4 5 1 10 5 17 1 11 6 18 1 12 6 8 1 13 6 7 1 14 7 21 1 15 7 20 1 16 7 19 1 17 8 27 1 18 9 14 1 19 9 10 2 20 10 22 1 21 10 11 1 22 11 23 1 23 11 12 2 24 12 24 1 25 12 13 1 26 13 25 1 27 13 14 2 28 14 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE @MOLECULE DEXGIW 24 25 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.2196 -6.1743 15.7916 N.3 1 DEXC -0.4940 2 C2 -8.6049 -7.4917 15.7751 C.2 1 DEXC 0.5690 3 O2 -8.4520 -8.2164 16.7561 O.2 1 DEXC -0.5700 4 C3 -9.3290 -7.9782 14.5342 C.3 1 DEXC 0.0610 5 C4 -8.7936 -7.3297 13.2722 C.3 1 DEXC 0.2556 6 N5 -8.6298 -5.9034 13.4621 N.3 1 DEXC 0.0476 7 C6 -8.6649 -4.9279 12.5135 C.2 1 DEXC -0.3016 8 C7 -8.3327 -3.7411 13.1363 C.2 1 DEXC -0.1500 9 C8 -8.0849 -4.0119 14.5233 C.2 1 DEXC -0.0860 10 C9 -8.3083 -5.3707 14.6781 C.2 1 DEXC -0.0876 11 C10 -7.6873 -3.1130 15.6074 C.2 1 DEXC 0.7160 12 O10 -7.4684 -3.5232 16.7448 O.2 1 DEXC -0.5700 13 N11 -7.5729 -1.7910 15.2519 N.3 1 DEXC -0.4900 14 C12 -7.2662 -0.7977 16.1345 C.2 1 DEXC 0.5700 15 O13 -7.2405 0.3831 15.8092 O.2 1 DEXC -0.5700 16 H1 -7.8574 -5.7883 16.6615 H 1 DEXC 0.3700 17 H31 -9.2272 -9.0661 14.4627 H 1 DEXC 0.0000 18 H32 -10.3922 -7.7435 14.6655 H 1 DEXC 0.0000 19 H41 -9.4717 -7.4935 12.4287 H 1 DEXC 0.0000 20 H42 -7.8039 -7.7245 13.0154 H 1 DEXC 0.0000 21 H6 -8.9016 -5.1461 11.4796 H 1 DEXC 0.1500 22 H7 -8.2657 -2.7897 12.6247 H 1 DEXC 0.1500 23 H11 -7.7865 -1.4836 14.3180 H 1 DEXC 0.3700 24 H12 -7.0506 -1.1406 17.1597 H 1 DEXC 0.0600 @BOND 1 1 2 am 2 1 10 1 3 1 16 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 17 1 8 4 18 1 9 5 6 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 10 1 14 7 8 2 15 7 21 1 16 8 9 1 17 8 22 1 18 9 10 2 19 9 11 1 20 11 12 2 21 11 13 am 22 13 14 am 23 13 23 1 24 14 15 2 25 14 24 1 @SUBSTRUCTURE 1 DEXC 1 @COMMENT COMMENT N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 @MOLECULE DEZDUH 20 22 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 -8.7944 -2.3940 15.6023 F 1 DEXG -0.2980 2 F2 -8.8106 -3.3839 12.4846 F 1 DEXG -0.2980 3 F3 -6.4602 -4.9500 13.0359 F 1 DEXG -0.3400 4 F4 -6.3886 -2.9849 14.0119 F 1 DEXG -0.3400 5 F5 -11.2079 -2.6630 14.0337 F 1 DEXG -0.3400 6 F6 -11.3325 -3.7008 15.9641 F 1 DEXG -0.3400 7 C1 -9.1989 -3.5088 14.9700 C.3 1 DEXG 0.2980 8 C2 -8.5172 -3.9704 13.6576 C.3 1 DEXG 0.2980 9 C3 -7.0468 -4.1570 13.9562 C.3 1 DEXG 0.6800 10 C4 -7.1267 -4.8387 15.3072 C.3 1 DEXG 0.0000 11 C5 -8.6430 -4.8951 15.4438 C.3 1 DEXG 0.0000 12 C6 -9.2506 -5.2994 14.0469 C.3 1 DEXG 0.0000 13 C7 -10.7433 -4.9959 14.0691 C.3 1 DEXG 0.0000 14 C8 -10.6913 -3.6576 14.7780 C.3 1 DEXG 0.6800 15 H4 -6.6873 -5.8401 15.2960 H 1 DEXG 0.0000 16 H4_ -6.6738 -4.2414 16.1036 H 1 DEXG 0.0000 17 H5 -9.0688 -5.3469 16.3408 H 1 DEXG 0.0000 18 H6 -8.9152 -6.2314 13.5898 H 1 DEXG 0.0000 19 H7 -11.2974 -5.7481 14.6377 H 1 DEXG 0.0000 20 H7_ -11.1521 -4.9168 13.0577 H 1 DEXG 0.0000 @BOND 1 1 7 1 2 2 8 1 3 3 9 1 4 4 9 1 5 5 14 1 6 6 14 1 7 7 8 1 8 7 11 1 9 7 14 1 10 8 9 1 11 8 12 1 12 9 10 1 13 10 11 1 14 10 15 1 15 10 16 1 16 11 12 1 17 11 17 1 18 12 13 1 19 12 18 1 20 13 14 1 21 13 19 1 22 13 20 1 @SUBSTRUCTURE 1 DEXG 1 @COMMENT COMMENT 1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10 @MOLECULE DEZNIF 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.0618 -6.0341 11.9445 S.1 1 DEZN 1.1718 2 O1 -7.8049 -5.6551 11.3259 O.2 1 DEZN -0.6500 3 O2 -10.3368 -5.6294 11.3813 O.2 1 DEZN -0.6500 4 N1 -8.9708 -6.1877 14.5684 N.2 1 DEZN -0.6210 5 C2 -9.0163 -5.2868 13.6241 C.2 1 DEZN 0.4120 6 C3 -9.0202 -3.7671 13.8321 C.3 1 DEZN 0.1992 7 C4 -10.3908 -3.2994 14.2483 C.2 1 DEZN -0.2882 8 C5 -10.7620 -2.5498 15.2961 C.2 1 DEZN -0.1500 9 C6 -9.9340 -1.9702 16.3234 C.2 1 DEZN -0.1500 10 C7 -8.7355 -2.4097 16.7332 C.2 1 DEZN -0.2882 11 C8 -7.9460 -3.5526 16.1444 C.3 1 DEZN 0.2764 12 C9 -8.5088 -4.8668 16.6008 C.2 1 DEZN -0.2882 13 C10 -8.9447 -5.9215 15.9031 C.2 1 DEZN 0.0210 14 C11 -7.7879 -3.3726 14.6377 C.3 1 DEZN 0.0000 15 C12 -9.0747 -7.7870 12.2052 C.3 1 DEZN 0.1052 16 H4 -11.1923 -3.6159 13.5772 H 1 DEZN 0.1500 17 H5 -11.8222 -2.3136 15.3962 H 1 DEZN 0.1500 18 H6 -10.3788 -1.1244 16.8469 H 1 DEZN 0.1500 19 H7 -8.2583 -1.8857 17.5598 H 1 DEZN 0.1500 20 H9 -8.5788 -4.9575 17.6858 H 1 DEZN 0.1500 21 H10 -9.3089 -6.7625 16.4969 H 1 DEZN 0.1500 22 H111 -6.9267 -3.9662 14.2991 H 1 DEZN 0.0000 23 H112 -7.5288 -2.3281 14.4143 H 1 DEZN 0.0000 24 H121 -9.9639 -8.0582 12.7769 H 1 DEZN 0.0000 25 H122 -9.1062 -8.2707 11.2263 H 1 DEZN 0.0000 26 H123 -8.1628 -8.0792 12.7289 H 1 DEZN 0.0000 27 H1 -8.8657 -3.3485 12.8271 H 1 DEZN 0.0000 28 H2 -6.9359 -3.4776 16.5714 H 1 DEZN 0.0000 @BOND 1 1 15 1 2 1 5 1 3 1 3 2 4 1 2 2 5 4 13 1 6 4 5 2 7 5 6 1 8 6 27 1 9 6 14 1 10 6 7 1 11 7 16 1 12 7 8 2 13 8 17 1 14 8 9 1 15 9 18 1 16 9 10 2 17 10 19 1 18 10 11 1 19 11 28 1 20 11 14 1 21 11 12 1 22 12 20 1 23 12 13 2 24 13 21 1 25 14 23 1 26 14 22 1 27 15 26 1 28 15 25 1 29 15 24 1 @SUBSTRUCTURE 1 DEZN 1 @COMMENT COMMENT 2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO @MOLECULE DEZXEL 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.7888 -3.5650 14.1345 N.3 1 DEZW -0.2780 2 C2 -7.2122 -4.7534 14.5565 C.2 1 DEZW 0.2490 3 C3 -7.7946 -5.8885 14.9750 C.2 1 DEZW -0.1500 4 C4 -9.1781 -6.2335 15.1185 C.2 1 DEZW -0.1500 5 C5 -10.2303 -5.4601 14.8530 C.2 1 DEZW -0.1500 6 C6 -10.2157 -4.1069 14.3634 C.2 1 DEZW 0.1400 7 C7 -9.1535 -3.3344 14.0696 C.2 1 DEZW -0.0292 8 C8 -9.3075 -1.9314 13.5642 C.3 1 DEZW 0.4182 9 O9 -7.9876 -1.4414 13.3691 O.3 1 DEZW -0.4300 10 C10 -7.0994 -2.4248 13.7128 C.2 1 DEZW 0.7800 11 O11 -5.8993 -2.2204 13.6226 O.2 1 DEZW -0.5700 12 CL12 -5.4628 -4.8226 14.5578 CL 1 DEZW -0.1400 13 CL13 -11.8329 -3.4517 14.1483 CL 1 DEZW -0.1400 14 H1 -7.1408 -6.7140 15.2647 H 1 DEZW 0.1500 15 H2 -9.3656 -7.2426 15.4860 H 1 DEZW 0.1500 16 H3 -11.2140 -5.8976 15.0246 H 1 DEZW 0.1500 17 H4 -9.8288 -1.8917 12.6025 H 1 DEZW 0.0000 18 H5 -9.8059 -1.2813 14.2903 H 1 DEZW 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 10 am 4 2 3 2 5 2 12 1 6 3 4 1 7 3 14 1 8 4 5 2 9 4 15 1 10 5 6 1 11 5 16 1 12 6 7 2 13 6 13 1 14 7 8 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 10 1 19 10 11 2 @SUBSTRUCTURE 1 DEZW 1 @COMMENT COMMENT 4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE @MOLECULE DHOADS01 28 30 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.9595 -4.4054 16.8948 C.2 1 DHOA 0.4700 2 C2 -7.7116 -4.3609 15.5398 C.2 1 DHOA 0.1054 3 C3 -7.5447 -3.0133 15.2656 C.2 1 DHOA 0.2272 4 C4 -6.4617 -2.3730 15.8909 C.2 1 DHOA 0.4100 5 C5 -9.2683 -3.6223 14.1590 C.2 1 DHOA 0.0365 6 C6 -9.3761 -6.0703 14.7936 C.3 1 DHOA 0.6738 7 C7 -10.3371 -6.3120 15.9033 C.2 1 DHOA -0.2882 8 C8 -11.5033 -6.7361 15.4189 C.2 1 DHOA -0.2882 9 C9 -11.4321 -6.8211 13.9370 C.3 1 DHOA 0.4182 10 C10 -12.5246 -6.0290 13.2128 C.3 1 DHOA 0.2800 11 N1 -5.6784 -3.0950 16.7246 N.2 1 DHOA -0.6200 12 N2 -6.9585 -5.1276 16.3460 N.2 1 DHOA -0.5670 13 N3 -6.1670 -1.0277 15.7125 N.3 1 DHOA -0.9000 14 N4 -8.5297 -2.5607 14.4110 N.2 1 DHOA -0.5653 15 N5 -8.8134 -4.7332 14.8180 N.3 1 DHOA 0.0476 16 O1 -10.1456 -6.2510 13.5805 O.3 1 DHOA -0.5600 17 O2 -12.3697 -6.1591 11.7990 O.3 1 DHOA -0.6800 18 H1 -5.2944 -4.9456 17.5629 H 1 DHOA 0.1500 19 H2 -5.6257 -0.6482 16.4774 H 1 DHOA 0.4000 20 H3 -6.9511 -0.4843 15.3691 H 1 DHOA 0.4000 21 H4 -10.1359 -3.6414 13.5116 H 1 DHOA 0.1500 22 H5 -8.5555 -6.7955 14.7921 H 1 DHOA 0.0000 23 H6 -10.0959 -6.1844 16.9489 H 1 DHOA 0.1500 24 H7 -12.3662 -7.0113 16.0085 H 1 DHOA 0.1500 25 H8 -11.4298 -7.8638 13.6004 H 1 DHOA 0.0000 26 H9 -12.4662 -4.9612 13.4495 H 1 DHOA 0.0000 27 H10 -13.5214 -6.3930 13.4801 H 1 DHOA 0.0000 28 H11 -11.4290 -5.9775 11.6104 H 1 DHOA 0.4000 @BOND 1 1 11 am 2 1 12 2 3 1 18 1 4 2 3 2 5 2 12 1 6 2 15 1 7 3 4 1 8 3 14 1 9 4 11 2 10 4 13 am 11 5 14 2 12 5 15 am 13 5 21 1 14 6 7 1 15 6 15 1 16 6 16 1 17 6 22 1 18 7 8 2 19 7 23 1 20 8 9 1 21 8 24 1 22 9 10 1 23 9 16 1 24 9 25 1 25 10 17 1 26 10 26 1 27 10 27 1 28 13 19 1 29 13 20 1 30 17 28 1 @SUBSTRUCTURE 1 DHOA 1 @COMMENT COMMENT 2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE @MOLECULE DICKIJ 32 35 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -12.5709 -5.6752 14.0464 S.3 1 DICK -0.0800 2 C2 -11.9375 -7.1530 14.5856 C.2 1 DICK -0.1100 3 C3 -10.5709 -7.1971 14.4652 C.2 1 DICK -0.1500 4 C4 -8.6465 -5.6515 13.6401 C.2 1 DICK -0.1435 5 C5 -8.3550 -4.3895 13.0777 C.2 1 DICK -0.1500 6 C6 -9.0349 -2.2111 12.2271 C.2 1 DICK -0.1500 7 C7 -10.0354 -1.2811 11.9395 C.2 1 DICK -0.1500 8 C8 -11.3666 -1.5851 12.2047 C.2 1 DICK -0.1500 9 C9 -11.7031 -2.8209 12.7578 C.2 1 DICK -0.1500 10 C10 -10.7013 -3.7729 13.0543 C.2 1 DICK 0.0000 11 C11 -9.3518 -3.4603 12.7853 C.2 1 DICK 0.0000 12 C12 -10.0051 -5.9910 13.9098 C.2 1 DICK 0.0000 13 C13 -11.0082 -5.0522 13.6201 C.2 1 DICK 0.0400 14 C14 -7.4880 -6.5667 13.9619 C.3 1 DICK 0.6575 15 N15 -6.7413 -6.0113 15.0980 N.3 1 DICK -0.7640 16 C16 -7.2938 -5.6059 16.2541 C.2 1 DICK 0.6500 17 N17 -6.2965 -5.1755 17.0328 N.2 1 DICK -0.7000 18 C18 -5.0896 -5.3006 16.3886 C.2 1 DICK 0.2000 19 C19 -5.3642 -5.8351 15.1614 C.2 1 DICK 0.2000 20 H2 -12.5976 -7.9242 14.9616 H 1 DICK 0.1500 21 H3 -10.0075 -8.0749 14.7562 H 1 DICK 0.1500 22 H5 -7.3169 -4.1308 12.8663 H 1 DICK 0.1500 23 H6 -8.0036 -1.9456 12.0034 H 1 DICK 0.1500 24 H7 -9.7765 -0.3189 11.5034 H 1 DICK 0.1500 25 H8 -12.1464 -0.8618 11.9767 H 1 DICK 0.1500 26 H9 -12.7538 -3.0281 12.9474 H 1 DICK 0.1500 27 H141 -7.8137 -7.5736 14.2374 H 1 DICK 0.0000 28 H142 -6.8274 -6.6560 13.0920 H 1 DICK 0.0000 29 H16 -8.3464 -5.6186 16.5151 H 1 DICK 0.1500 30 H17 -6.4299 -4.8006 17.9695 H 1 DICK 0.4500 31 H18 -4.1923 -4.9909 16.8950 H 1 DICK 0.1500 32 H19 -4.7557 -6.1131 14.3174 H 1 DICK 0.1500 @BOND 1 1 13 1 2 1 2 1 3 2 20 1 4 2 3 2 5 3 21 1 6 3 12 1 7 4 14 1 8 4 12 1 9 4 5 2 10 5 22 1 11 5 11 1 12 6 23 1 13 6 11 1 14 6 7 2 15 7 24 1 16 7 8 1 17 8 25 1 18 8 9 2 19 9 26 1 20 9 10 1 21 10 13 1 22 10 11 2 23 12 13 2 24 14 28 1 25 14 27 1 26 14 15 1 27 15 19 1 28 15 16 am 29 16 29 1 30 16 17 2 31 17 30 1 32 17 18 1 33 18 31 1 34 18 19 2 35 19 32 1 @SUBSTRUCTURE 1 DICK 1 @COMMENT COMMENT 1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET @MOLECULE DICPUA 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.5308 -4.5876 15.5604 C.2 1 DICP -0.1360 2 C2 -8.9774 -4.5488 16.8586 C.2 1 DICP 0.1388 3 C3 -8.9185 -4.3371 14.2677 C.2 1 DICP 0.0540 4 C4 -9.6485 -3.8016 13.1977 C.2 1 DICP -0.1500 5 C5 -9.0325 -3.5559 11.9671 C.2 1 DICP -0.1500 6 C6 -7.6805 -3.8387 11.7920 C.2 1 DICP -0.1500 7 C7 -6.9418 -4.3676 12.8467 C.2 1 DICP -0.1500 8 C8 -7.5557 -4.6141 14.0780 C.2 1 DICP -0.1500 9 N1 -10.8180 -4.9372 15.7274 N.2 1 DICP 0.9530 10 N2 -9.8615 -4.8542 17.8063 N.2 1 DICP -0.4097 11 O1 -11.0555 -5.1119 17.1362 O.3 1 DICP -0.1171 12 O2 -11.8000 -5.1445 14.9765 O.3 1 DICP -0.6330 13 H2 -7.9668 -4.3055 17.1585 H 1 DICP 0.1500 14 H4 -10.7056 -3.5600 13.2952 H 1 DICP 0.1500 15 H5 -9.6124 -3.1432 11.1448 H 1 DICP 0.1500 16 H6 -7.2043 -3.6485 10.8334 H 1 DICP 0.1500 17 H7 -5.8866 -4.5920 12.7104 H 1 DICP 0.1500 18 H8 -6.9504 -5.0378 14.8763 H 1 DICP 0.1500 @BOND 1 1 9 2 2 1 3 1 3 1 2 1 4 2 13 1 5 2 10 2 6 3 8 1 7 3 4 2 8 4 14 1 9 4 5 1 10 5 15 1 11 5 6 2 12 6 16 1 13 6 7 1 14 7 17 1 15 7 8 2 16 8 18 1 17 9 12 1 18 9 11 1 19 10 11 1 @SUBSTRUCTURE 1 DICP 1 @COMMENT COMMENT 3-PHENYL-FUROXAN @MOLECULE DICRAI 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.8263 -4.8273 13.7969 C.2 1 DICR 0.2348 2 C2 -9.3025 -5.3471 12.5923 C.2 1 DICR -0.2320 3 C3 -9.1706 -3.9484 14.7722 C.2 1 DICR 0.0540 4 C4 -7.8517 -3.5066 14.5815 C.2 1 DICR -0.1500 5 C5 -7.2355 -2.6689 15.5172 C.2 1 DICR -0.1500 6 C6 -7.9275 -2.2616 16.6548 C.2 1 DICR -0.1500 7 C7 -9.2358 -2.6902 16.8598 C.2 1 DICR -0.1500 8 C8 -9.8526 -3.5272 15.9256 C.2 1 DICR -0.1500 9 N1 -11.0867 -5.2550 13.9703 N.2 1 DICR -0.4097 10 N2 -10.2529 -6.0933 12.0353 N.2 1 DICR 0.9530 11 O1 -11.3996 -6.0579 12.8822 O.3 1 DICR -0.1171 12 O2 -10.3318 -6.7715 10.9885 O.3 1 DICR -0.6330 13 H2 -8.3371 -5.2193 12.1351 H 1 DICR 0.1500 14 H4 -7.2766 -3.8007 13.7080 H 1 DICR 0.1500 15 H5 -6.2134 -2.3342 15.3568 H 1 DICR 0.1500 16 H6 -7.4479 -1.6106 17.3815 H 1 DICR 0.1500 17 H7 -9.7802 -2.3748 17.7466 H 1 DICR 0.1500 18 H8 -10.8768 -3.8467 16.1121 H 1 DICR 0.1500 @BOND 1 1 9 2 2 1 3 1 3 1 2 1 4 2 13 1 5 2 10 2 6 3 8 1 7 3 4 2 8 4 14 1 9 4 5 1 10 5 15 1 11 5 6 2 12 6 16 1 13 6 7 1 14 7 17 1 15 7 8 2 16 8 18 1 17 9 11 1 18 10 12 1 19 10 11 1 @SUBSTRUCTURE 1 DICR 1 @COMMENT COMMENT 4-PHENYL-FUROXAN @MOLECULE DICYIX 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 SI1 -8.8615 -4.9244 14.3529 SI 1 UNCH 0.5885 2 N1 -9.4136 -3.2968 14.6662 N.3 1 UNCH -0.8870 3 C1 -10.3035 -5.9776 13.7947 C.3 1 UNCH -0.0805 4 C2 -7.5566 -4.8706 13.0151 C.3 1 UNCH -0.0805 5 C3 -8.1400 -5.6524 15.9180 C.3 1 UNCH -0.0805 6 C4 -8.5337 -2.3210 15.3302 C.3 1 UNCH 0.2700 7 C5 -10.2240 -2.5750 13.6714 C.3 1 UNCH 0.2700 8 H11 -9.9904 -7.0176 13.6610 H 1 UNCH 0.0000 9 H12 -10.7059 -5.6234 12.8410 H 1 UNCH 0.0000 10 H13 -11.1096 -5.9592 14.5344 H 1 UNCH 0.0000 11 H21 -7.1885 -5.8770 12.7941 H 1 UNCH 0.0000 12 H22 -6.7039 -4.2588 13.3246 H 1 UNCH 0.0000 13 H23 -7.9613 -4.4478 12.0906 H 1 UNCH 0.0000 14 H31 -7.8526 -6.6963 15.7590 H 1 UNCH 0.0000 15 H32 -8.8682 -5.6223 16.7342 H 1 UNCH 0.0000 16 H33 -7.2481 -5.1037 16.2346 H 1 UNCH 0.0000 17 H41 -8.0556 -2.7500 16.2183 H 1 UNCH 0.0000 18 H42 -9.1008 -1.4531 15.6875 H 1 UNCH 0.0000 19 H43 -7.7464 -1.9656 14.6549 H 1 UNCH 0.0000 20 H51 -11.0403 -3.1986 13.2891 H 1 UNCH 0.0000 21 H52 -9.6159 -2.2466 12.8202 H 1 UNCH 0.0000 22 H53 -10.7044 -1.6941 14.1136 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 7 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K) @MOLECULE DICYOD 26 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -5.3010 -4.4329 12.0812 CL 1 UNCH -0.2090 2 CL2 -7.4391 -6.9154 14.9545 CL 1 UNCH -0.2900 3 CL3 -4.6791 -6.0335 15.0222 CL 1 UNCH -0.2900 4 CL4 -8.9057 -3.9777 16.7426 CL 1 UNCH -0.2090 5 O1 -6.6462 -6.6974 12.1508 O.2 1 UNCH -0.5700 6 O2 -6.1464 -3.5389 15.4918 O.2 1 UNCH -0.5700 7 N1 -8.0156 -3.9311 14.2448 N.2 1 UNCH -0.6610 8 N2 -10.2633 -3.3268 14.5466 N.3 1 UNCH -0.7882 9 C1 -6.1897 -5.7636 12.8106 C.2 1 UNCH 0.7180 10 C2 -6.2952 -5.6692 14.3275 C.3 1 UNCH 0.7020 11 C3 -6.8009 -4.2983 14.7816 C.2 1 UNCH 0.7200 12 C4 -9.0270 -3.7240 15.0357 C.2 1 UNCH 0.7090 13 C5 -11.4405 -3.0632 15.3776 C.3 1 UNCH 0.3691 14 C6 -12.2352 -4.3405 15.6029 C.3 1 UNCH 0.0000 15 C7 -10.4490 -3.1047 13.1077 C.3 1 UNCH 0.3691 16 C8 -10.0147 -1.6993 12.7216 C.3 1 UNCH 0.0000 17 H51 -12.0896 -2.3261 14.8882 H 1 UNCH 0.0000 18 H52 -11.1653 -2.6074 16.3346 H 1 UNCH 0.0000 19 H61 -11.6395 -5.1017 16.1157 H 1 UNCH 0.0000 20 H62 -13.1197 -4.1332 16.2131 H 1 UNCH 0.0000 21 H63 -12.5711 -4.7673 14.6520 H 1 UNCH 0.0000 22 H71 -9.8882 -3.8449 12.5246 H 1 UNCH 0.0000 23 H72 -11.5011 -3.2464 12.8319 H 1 UNCH 0.0000 24 H81 -8.9550 -1.5343 12.9409 H 1 UNCH 0.0000 25 H82 -10.1692 -1.5358 11.6506 H 1 UNCH 0.0000 26 H83 -10.5899 -0.9447 13.2682 H 1 UNCH 0.0000 @BOND 1 1 9 1 2 2 10 1 3 3 10 1 4 4 12 1 5 5 9 2 6 6 11 2 7 7 11 am 8 7 12 2 9 8 12 am 10 8 13 1 11 8 15 1 12 9 10 1 13 10 11 1 14 13 14 1 15 13 17 1 16 13 18 1 17 14 19 1 18 14 20 1 19 14 21 1 20 15 16 1 21 15 22 1 22 15 23 1 23 16 24 1 24 16 25 1 25 16 26 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY @MOLECULE DIDYOE 24 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.8945 -4.0996 12.9229 O.3 1 DICY -0.2170 2 O2 -9.2472 -2.5331 15.2842 O.3 1 DICY -0.6800 3 O3 -10.5417 -3.6012 13.2273 O.3 1 DICY -0.6800 4 O4 -9.7867 -6.0140 15.8230 O.2 1 DICY -0.5700 5 O5 -11.6523 -5.5483 14.5645 O.3 1 DICY -0.4300 6 N2 -5.6741 -4.3547 13.5927 N.2 1 DICY -0.5130 7 C3 -5.4455 -3.3350 14.3473 C.2 1 DICY 0.3290 8 C4 -6.4561 -2.2575 14.2883 C.3 1 DICY 0.0610 9 C5 -7.5668 -3.0385 13.6191 C.3 1 DICY 0.2800 10 C6 -8.5840 -3.6243 14.6161 C.3 1 DICY 0.2800 11 C7 -9.6336 -4.4907 13.8996 C.3 1 DICY 0.3410 12 C8 -10.3303 -5.4232 14.9007 C.2 1 DICY 0.6590 13 C9 -12.3880 -6.4113 15.4339 C.3 1 DICY 0.2800 14 H2 -9.9595 -2.2501 14.6724 H 1 DICY 0.4000 15 H3 -11.3066 -4.1532 12.9696 H 1 DICY 0.4000 16 H31 -4.5460 -3.2314 14.9697 H 1 DICY 0.0600 17 H41 -6.6955 -1.8644 15.2776 H 1 DICY 0.0000 18 H42 -6.0640 -1.4558 13.6558 H 1 DICY 0.0000 19 H5 -8.0788 -2.3983 12.8915 H 1 DICY 0.0000 20 H6 -8.0546 -4.2120 15.3745 H 1 DICY 0.0000 21 H7 -9.1803 -5.1425 13.1452 H 1 DICY 0.0000 22 H91 -13.4283 -6.4234 15.0973 H 1 DICY 0.0000 23 H92 -12.3610 -6.0354 16.4615 H 1 DICY 0.0000 24 H93 -11.9949 -7.4314 15.3820 H 1 DICY 0.0000 @BOND 1 1 6 1 2 1 9 1 3 2 10 1 4 2 14 1 5 3 11 1 6 3 15 1 7 4 12 2 8 5 12 1 9 5 13 1 10 6 7 2 11 7 8 1 12 7 16 1 13 8 9 1 14 8 17 1 15 8 18 1 16 9 10 1 17 9 19 1 18 10 11 1 19 10 20 1 20 11 12 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @SUBSTRUCTURE 1 DICY 1 @COMMENT COMMENT 5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE @MOLECULE DIFSIU 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.2039 -6.0338 16.1421 S.2 1 DIFS 0.3720 2 O1 -10.0972 -5.8316 17.3329 O.2 1 DIFS -0.5000 3 O2 -8.1189 -6.9886 13.3890 O.3 1 DIFS -0.5200 4 O3 -7.5563 -5.0346 12.5457 O.2 1 DIFS -0.5200 5 O4 -6.4202 -7.0676 16.6847 O.3 1 DIFS -0.5200 6 O5 -5.1653 -6.2858 15.0584 O.2 1 DIFS -0.5200 7 N1 -8.3499 -5.8122 13.0893 N.2 1 DIFS 0.9070 8 N2 -6.0380 -6.1671 15.9281 N.2 1 DIFS 0.9070 9 C1 -10.1446 -5.3449 14.7348 C.2 1 DIFS 0.0640 10 C2 -9.6565 -5.2875 13.4217 C.2 1 DIFS 0.1330 11 C3 -10.4043 -4.7284 12.3728 C.2 1 DIFS -0.1500 12 C4 -11.6803 -4.2349 12.6311 C.2 1 DIFS -0.1500 13 C5 -12.2007 -4.3049 13.9217 C.2 1 DIFS -0.1500 14 C6 -11.4432 -4.8570 14.9611 C.2 1 DIFS -0.1500 15 C7 -8.0099 -4.6643 16.2499 C.2 1 DIFS 0.0640 16 C8 -6.6255 -4.8451 16.1003 C.2 1 DIFS 0.1330 17 C9 -5.7377 -3.7565 16.1452 C.2 1 DIFS -0.1500 18 C10 -6.2302 -2.4730 16.3717 C.2 1 DIFS -0.1500 19 C11 -7.5957 -2.2792 16.5662 C.2 1 DIFS -0.1500 20 C12 -8.4762 -3.3641 16.5131 C.2 1 DIFS -0.1500 21 H3 -10.0039 -4.6821 11.3615 H 1 DIFS 0.1500 22 H4 -12.2737 -3.8033 11.8276 H 1 DIFS 0.1500 23 H5 -13.2024 -3.9301 14.1250 H 1 DIFS 0.1500 24 H6 -11.8817 -4.8988 15.9582 H 1 DIFS 0.1500 25 H9 -4.6662 -3.9025 16.0162 H 1 DIFS 0.1500 26 H10 -5.5481 -1.6261 16.4126 H 1 DIFS 0.1500 27 H11 -7.9790 -1.2803 16.7660 H 1 DIFS 0.1500 28 H12 -9.5359 -3.1841 16.6898 H 1 DIFS 0.1500 @BOND 1 1 2 2 2 1 9 1 3 1 15 1 4 3 7 1 5 4 7 2 6 5 8 1 7 6 8 2 8 7 10 1 9 8 16 1 10 9 10 2 11 9 14 1 12 10 11 1 13 11 12 2 14 11 21 1 15 12 13 1 16 12 22 1 17 13 14 2 18 13 23 1 19 14 24 1 20 15 16 2 21 15 20 1 22 16 17 1 23 17 18 2 24 17 25 1 25 18 19 1 26 18 26 1 27 19 20 2 28 19 27 1 29 20 28 1 @SUBSTRUCTURE 1 DIFS 1 @COMMENT COMMENT 2,2'-DINITRODIPHENYL-SULFOXIDE @MOLECULE DIGCOL 10 9 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.0964 -6.9765 16.0985 S.2 1 CHGB -0.7500 2 S2 -9.0941 -4.1561 17.1177 S.3 1 CHGB -0.7500 3 N1 -9.0955 -4.9251 14.5566 N.3 1 CHGB -0.6660 4 C1 -9.0953 -5.2913 15.8447 C.2 1 CHGB 0.7960 5 H1 -9.0962 -5.5801 13.7765 H 1 CHGB 0.3700 6 N1E -9.0946 -3.5424 14.1539 N.3 1 CHGB -0.6660 7 C1E -9.0948 -3.1762 12.8658 C.2 1 CHGB 0.7960 8 H1E -9.0939 -2.8874 14.9340 H 1 CHGB 0.3700 9 S1E -9.0937 -1.4910 12.6120 S.2 1 CHGB -0.7500 10 S2E -9.0961 -4.3114 11.5928 S.3 1 CHGB -0.7500 @BOND 1 1 4 2 2 2 4 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C) @MOLECULE DIGCUR 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 S11 -10.1154 -4.1451 18.0250 S.2 1 UNCH -0.3800 2 S21 -12.1833 -3.2549 16.0275 S.3 1 UNCH -0.3710 3 S31 -10.4176 -5.5083 15.3431 S.3 1 UNCH -0.3710 4 C11 -13.5636 -4.2090 16.6988 C.3 1 UNCH 0.2300 5 C21 -10.8604 -4.2950 16.5359 C.2 1 UNCH 0.6620 6 C31 -8.8069 -4.8621 14.7827 C.3 1 UNCH 0.2300 7 H11 -14.5020 -3.7056 16.4513 H 1 UNCH 0.0000 8 H21 -13.4889 -4.2850 17.7868 H 1 UNCH 0.0000 9 H31 -13.5855 -5.2133 16.2674 H 1 UNCH 0.0000 10 H41 -8.1585 -4.6815 15.6460 H 1 UNCH 0.0000 11 H51 -8.3501 -5.6660 14.1974 H 1 UNCH 0.0000 12 C31A -8.9611 -3.6055 13.9276 C.3 1 UNCH 0.2300 13 S31A -7.3504 -2.9593 13.3672 S.3 1 UNCH -0.3710 14 H41A -9.6095 -3.7861 13.0643 H 1 UNCH 0.0000 15 H51A -9.4179 -2.8016 14.5130 H 1 UNCH 0.0000 16 C21A -6.9076 -4.1726 12.1745 C.2 1 UNCH 0.6620 17 S11A -7.6526 -4.3225 10.6854 S.2 1 UNCH -0.3800 18 S21A -5.5847 -5.2127 12.6829 S.3 1 UNCH -0.3710 19 C11A -4.2043 -4.2586 12.0115 C.3 1 UNCH 0.2300 20 H11A -3.2660 -4.7620 12.2590 H 1 UNCH 0.0000 21 H21A -4.2791 -4.1826 10.9235 H 1 UNCH 0.0000 22 H31A -4.1824 -3.2543 12.4429 H 1 UNCH 0.0000 @BOND 1 1 5 2 2 2 4 1 3 2 5 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 6 10 1 10 6 11 1 11 6 12 1 12 12 13 1 13 12 14 1 14 12 15 1 15 13 16 1 16 16 17 2 17 16 18 1 18 18 19 1 19 19 20 1 20 19 21 1 21 19 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C) @MOLECULE DIGLEK 40 42 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -12.2753 -0.2064 12.1836 O.2 1 UNCH -0.5700 2 O2 -10.0720 0.3003 12.6672 O.3 1 UNCH -0.4079 3 O11 -10.1583 -3.4046 15.6885 O.2 1 UNCH -0.5700 4 O13 -9.1448 -5.7749 16.0211 O.3 1 UNCH -0.5325 5 O14 -9.2712 -8.3652 15.3048 O.3 1 UNCH -0.5325 6 O15 -5.5756 -6.7050 15.0596 O.3 1 UNCH -0.5200 7 O16 -5.1802 -5.3432 16.7334 O.2 1 UNCH -0.5200 8 N1 -10.8338 -2.7820 13.5930 N.3 1 UNCH -0.6550 9 N2 -5.6339 -5.5949 15.6074 N.2 1 UNCH 0.9070 10 C1 -11.2436 -0.3707 12.7930 C.2 1 UNCH 0.6670 11 C2 -10.7049 -1.3299 13.8784 C.3 1 UNCH 0.2780 12 C3 -9.3592 -0.6389 13.5410 C.3 1 UNCH 0.2579 13 C4 -8.2526 -1.3160 12.7286 C.3 1 UNCH 0.1435 14 C5 -7.5609 -2.4216 13.4918 C.2 1 UNCH -0.1435 15 C6 -6.9859 -2.1917 14.7508 C.2 1 UNCH -0.1500 16 C7 -6.3539 -3.2268 15.4457 C.2 1 UNCH -0.1500 17 C8 -6.2772 -4.5005 14.8706 C.2 1 UNCH 0.1330 18 C9 -6.8143 -4.7387 13.6011 C.2 1 UNCH -0.1500 19 C10 -7.4484 -3.6987 12.9165 C.2 1 UNCH -0.1500 20 C11 -10.5537 -3.7167 14.5670 C.2 1 UNCH 0.5438 21 C12 -10.6743 -5.1547 14.2137 C.2 1 UNCH 0.0862 22 C13 -9.9448 -6.0986 14.9509 C.2 1 UNCH 0.0825 23 C14 -10.0006 -7.4471 14.6054 C.2 1 UNCH 0.0825 24 C15 -10.7930 -7.8843 13.5539 C.2 1 UNCH -0.1500 25 C16 -11.5488 -6.9582 12.8362 C.2 1 UNCH -0.1500 26 C17 -11.4938 -5.5976 13.1631 C.2 1 UNCH -0.1500 27 H2 -11.1040 -1.0735 14.8672 H 1 UNCH 0.0000 28 H3 -8.9521 -0.0886 14.3997 H 1 UNCH 0.0000 29 H41 -7.4962 -0.5753 12.4406 H 1 UNCH 0.0000 30 H42 -8.6702 -1.7116 11.7940 H 1 UNCH 0.0000 31 H6 -7.0254 -1.2061 15.2106 H 1 UNCH 0.1500 32 H7 -5.9321 -3.0247 16.4283 H 1 UNCH 0.1500 33 H9 -6.7574 -5.7229 13.1398 H 1 UNCH 0.1500 34 H10 -7.8596 -3.8988 11.9285 H 1 UNCH 0.1500 35 H15 -10.8288 -8.9413 13.3045 H 1 UNCH 0.1500 36 H16 -12.1874 -7.2995 12.0242 H 1 UNCH 0.1500 37 H17 -12.1203 -4.9129 12.5995 H 1 UNCH 0.1500 38 H1 -11.0971 -3.0842 12.6625 H 1 UNCH 0.3700 39 H14 -8.7795 -7.8472 15.9741 H 1 UNCH 0.4500 40 H13 -9.3378 -4.8376 16.2569 H 1 UNCH 0.4500 @BOND 1 1 10 2 2 2 10 1 3 2 12 1 4 3 20 2 5 4 22 1 6 4 40 1 7 5 23 1 8 5 39 1 9 6 9 1 10 7 9 2 11 8 11 1 12 8 20 am 13 8 38 1 14 9 17 1 15 10 11 1 16 11 12 1 17 11 27 1 18 12 13 1 19 12 28 1 20 13 14 1 21 13 29 1 22 13 30 1 23 14 15 2 24 14 19 1 25 15 16 1 26 15 31 1 27 16 17 2 28 16 32 1 29 17 18 1 30 18 19 2 31 18 33 1 32 19 34 1 33 20 21 1 34 21 22 2 35 21 26 1 36 22 23 1 37 23 24 2 38 24 25 1 39 24 35 1 40 25 26 2 41 25 36 1 42 26 37 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT OBAFLUORIN ACETONITRILE SOLVATE @MOLECULE DIHTET 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 O4 -8.5879 -1.4392 16.4621 O.2 1 UNCH -0.5700 2 O7 -8.9131 -4.7449 12.1891 O.2 1 UNCH -0.5700 3 N1 -9.0830 -5.7237 15.0127 N.3 1 UNCH 0.3140 4 N2 -9.1122 -5.7639 16.3636 N.2 1 UNCH -0.7068 5 C3 -8.9633 -4.4855 16.7296 C.2 1 UNCH 0.1388 6 C4 -8.6644 -2.2081 15.5149 C.2 1 UNCH 0.6416 7 C5 -8.5804 -1.7271 14.1010 C.2 1 UNCH -0.1356 8 C6 -8.6576 -2.5225 13.0134 C.2 1 UNCH -0.1238 9 C7 -8.8414 -4.0108 13.1666 C.2 1 UNCH 0.6406 10 C8 -8.9206 -4.4606 14.5251 C.2 1 UNCH -0.2366 11 C9 -8.8395 -3.6318 15.6237 C.2 1 UNCH -0.0860 12 C10 -9.2179 -6.9449 14.2537 C.3 1 UNCH 0.2556 13 C11 -8.5698 -2.0081 11.6114 C.3 1 UNCH 0.1382 14 H1 -8.9516 -4.2334 17.7831 H 1 UNCH 0.1500 15 H2 -8.4482 -0.6538 14.0094 H 1 UNCH 0.1500 16 H3 -9.4845 -2.2443 11.0579 H 1 UNCH 0.0000 17 H4 -7.7193 -2.4590 11.0897 H 1 UNCH 0.0000 18 H5 -8.4371 -0.9213 11.5843 H 1 UNCH 0.0000 19 H6 -9.3329 -7.7888 14.9390 H 1 UNCH 0.0000 20 H7 -8.3163 -7.0788 13.6511 H 1 UNCH 0.0000 21 H8 -10.1033 -6.8614 13.6189 H 1 UNCH 0.0000 @BOND 1 1 6 2 2 2 9 2 3 3 4 1 4 3 10 1 5 3 12 1 6 4 5 2 7 5 11 1 8 5 14 1 9 6 7 1 10 6 11 1 11 7 8 2 12 7 15 1 13 8 9 1 14 8 13 1 15 9 10 1 16 10 11 2 17 12 19 1 18 12 20 1 19 12 21 1 20 13 16 1 21 13 17 1 22 13 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE @MOLECULE DIKGAF 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -12.0879 -5.6056 14.4091 CL 1 DIHW -0.2900 2 CL2 -10.8745 -4.9325 17.0045 CL 1 DIHW -0.2900 3 CL3 -10.9273 -7.6611 16.0733 CL 1 DIHW -0.2900 4 S1 -9.7323 -3.1525 13.9596 S.1 1 DIHW 1.3390 5 O1 -8.6431 -6.6932 14.5797 O.2 1 DIHW -0.5700 6 O2 -10.4460 -2.4367 14.9856 O.2 1 DIHW -0.6500 7 O3 -10.3134 -3.5749 12.7100 O.2 1 DIHW -0.6500 8 N1 -8.9063 -4.4228 14.6450 N.3 1 DIHW -0.6813 9 C1 -8.0489 -2.5954 13.7855 C.3 1 DIHW 0.0990 10 C2 -7.6010 -4.0949 13.9745 C.3 1 DIHW 0.3070 11 C3 -7.7005 -1.8476 12.5128 C.3 1 DIHW 0.0000 12 C4 -6.4467 -4.2321 14.9663 C.3 1 DIHW 0.0000 13 C5 -7.3316 -4.8773 12.6870 C.3 1 DIHW 0.0000 14 C6 -9.3811 -5.7483 14.8583 C.2 1 DIHW 0.7453 15 C7 -10.7650 -5.9467 15.5403 C.3 1 DIHW 0.9310 16 H1 -7.7880 -1.9649 14.6479 H 1 DIHW 0.0000 17 H2 -8.0162 -2.3872 11.6150 H 1 DIHW 0.0000 18 H4 -6.2518 -5.2827 15.2072 H 1 DIHW 0.0000 19 H5 -7.0486 -5.9145 12.8921 H 1 DIHW 0.0000 20 H6 -5.5267 -3.8077 14.5496 H 1 DIHW 0.0000 21 H7 -6.6568 -3.7107 15.9071 H 1 DIHW 0.0000 22 H8 -6.4954 -4.4308 12.1368 H 1 DIHW 0.0000 23 H9 -8.1950 -4.8957 12.0157 H 1 DIHW 0.0000 24 H3 -6.6200 -1.6847 12.4485 H 1 DIHW 0.0000 25 H10 -8.1877 -0.8672 12.4998 H 1 DIHW 0.0000 @BOND 1 1 15 1 2 2 15 1 3 3 15 1 4 4 6 2 5 4 7 2 6 4 8 1 7 4 9 1 8 5 14 2 9 8 10 1 10 8 14 am 11 9 10 1 12 9 11 1 13 9 16 1 14 10 12 1 15 10 13 1 16 11 17 1 17 11 24 1 18 11 25 1 19 12 18 1 20 12 20 1 21 12 21 1 22 13 19 1 23 13 22 1 24 13 23 1 25 14 15 1 @SUBSTRUCTURE 1 DIHW 1 @COMMENT COMMENT 3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO @MOLECULE DIKGEJ 25 25 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -7.7141 -3.9600 12.6677 S.1 1 UNCH 1.3828 2 CL1 -11.7442 -6.0239 12.5902 CL 1 UNCH -0.2900 3 CL2 -11.2592 -6.3194 15.4392 CL 1 UNCH -0.2900 4 CL3 -12.3965 -3.8337 14.3898 CL 1 UNCH -0.2900 5 O1 -9.4398 -3.9689 15.0950 O.3 1 UNCH -0.4300 6 O2 -6.7178 -5.0046 12.7831 O.2 1 UNCH -0.6500 7 O3 -7.7513 -3.1212 11.4865 O.2 1 UNCH -0.6500 8 N1 -9.1634 -4.6162 12.8501 N.2 1 UNCH -0.6380 9 C1 -11.2538 -5.1686 14.0736 C.3 1 UNCH 0.9310 10 C2 -9.8437 -4.5700 13.9422 C.2 1 UNCH 0.5390 11 C3 -8.0661 -3.5709 15.3121 C.3 1 UNCH 0.2800 12 C4 -7.5442 -2.8710 14.0598 C.3 1 UNCH 0.1052 13 C5 -6.1158 -2.3393 14.1511 C.3 1 UNCH 0.0000 14 C6 -8.1361 -2.5743 16.4838 C.3 1 UNCH 0.0000 15 C7 -7.2850 -4.8030 15.7893 C.3 1 UNCH 0.0000 16 H71 -7.3651 -5.6421 15.0932 H 1 UNCH 0.0000 17 H51 -6.0164 -1.5894 14.9410 H 1 UNCH 0.0000 18 H61 -8.7000 -1.6778 16.2010 H 1 UNCH 0.0000 19 H52 -5.3923 -3.1377 14.3423 H 1 UNCH 0.0000 20 H53 -5.8231 -1.8600 13.2102 H 1 UNCH 0.0000 21 H62 -7.1431 -2.2685 16.8270 H 1 UNCH 0.0000 22 H72 -7.7035 -5.1777 16.7317 H 1 UNCH 0.0000 23 H63 -8.6698 -3.0114 17.3364 H 1 UNCH 0.0000 24 H73 -6.2277 -4.5809 15.9592 H 1 UNCH 0.0000 25 H4 -8.2083 -2.0273 13.8241 H 1 UNCH 0.0000 @BOND 1 1 6 2 2 1 7 2 3 1 8 1 4 1 12 1 5 2 9 1 6 3 9 1 7 4 9 1 8 5 10 1 9 5 11 1 10 8 10 2 11 9 10 1 12 11 12 1 13 11 14 1 14 11 15 1 15 12 13 1 16 12 25 1 17 13 17 1 18 13 19 1 19 13 20 1 20 14 18 1 21 14 21 1 22 14 23 1 23 15 16 1 24 15 22 1 25 15 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX @MOLECULE DIKWID 38 41 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.7533 -3.5910 13.7696 C.3 1 UNCH 0.5500 2 C2 -6.5054 -2.8818 13.2225 C.3 1 UNCH 0.0000 3 C3 -6.8487 -1.7844 12.2162 C.3 1 UNCH 0.0000 4 C4 -7.8212 -0.7700 12.8034 C.3 1 UNCH 0.0000 5 C5 -9.0981 -1.4439 13.2928 C.3 1 UNCH 0.0000 6 C6 -8.8015 -2.5483 14.3208 C.3 1 UNCH 0.2700 7 C7 -9.8434 -4.4392 15.4395 C.3 1 UNCH 0.2700 8 C8 -11.1750 -5.2035 15.5432 C.3 1 UNCH 0.0000 9 C9 -11.0165 -6.5209 16.2954 C.3 1 UNCH 0.0000 10 C10 -9.9424 -7.4020 15.6699 C.3 1 UNCH 0.0000 11 C11 -8.6035 -6.6719 15.5783 C.3 1 UNCH 0.0000 12 C12 -8.6983 -5.3436 14.8020 C.3 1 UNCH 0.5400 13 N1 -10.1062 -3.1730 14.6917 N.3 1 UNCH -0.9000 14 N2 -7.4367 -4.5665 14.8455 N.3 1 UNCH -0.6400 15 N3 -8.9414 -5.5624 13.3559 N.3 1 UNCH -0.7300 16 O1 -8.4124 -4.3321 12.7193 O.3 1 UNCH -0.1800 17 O2 -6.3757 -5.4431 14.3419 O.3 1 UNCH -0.3000 18 H12 -5.9352 -2.4404 14.0499 H 1 UNCH 0.0000 19 H22 -5.8470 -3.5973 12.7148 H 1 UNCH 0.0000 20 H13 -7.2825 -2.2316 11.3135 H 1 UNCH 0.0000 21 H23 -5.9298 -1.2736 11.9065 H 1 UNCH 0.0000 22 H14 -7.3430 -0.2388 13.6354 H 1 UNCH 0.0000 23 H24 -8.0701 -0.0186 12.0454 H 1 UNCH 0.0000 24 H15 -9.7551 -0.6858 13.7372 H 1 UNCH 0.0000 25 H25 -9.6345 -1.8578 12.4286 H 1 UNCH 0.0000 26 H6 -8.3857 -2.0727 15.2201 H 1 UNCH 0.0000 27 H7 -9.5351 -4.1588 16.4570 H 1 UNCH 0.0000 28 H18 -11.5780 -5.4103 14.5431 H 1 UNCH 0.0000 29 H28 -11.9207 -4.5867 16.0606 H 1 UNCH 0.0000 30 H19 -10.7583 -6.3152 17.3416 H 1 UNCH 0.0000 31 H29 -11.9725 -7.0566 16.3032 H 1 UNCH 0.0000 32 H110 -10.2627 -7.7245 14.6720 H 1 UNCH 0.0000 33 H210 -9.8212 -8.3102 16.2714 H 1 UNCH 0.0000 34 H111 -8.2399 -6.4740 16.5958 H 1 UNCH 0.0000 35 H211 -7.8715 -7.3474 15.1177 H 1 UNCH 0.0000 36 H1 -10.5279 -3.4778 13.8066 H 1 UNCH 0.3600 37 H3 -8.2298 -6.2241 13.0421 H 1 UNCH 0.3600 38 H2 -5.7217 -5.3853 15.0646 H 1 UNCH 0.4000 @BOND 1 1 2 1 2 1 6 1 3 1 14 1 4 1 16 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 13 1 18 6 26 1 19 7 8 1 20 7 12 1 21 7 13 1 22 7 27 1 23 8 9 1 24 8 28 1 25 8 29 1 26 9 10 1 27 9 30 1 28 9 31 1 29 10 11 1 30 10 32 1 31 10 33 1 32 11 12 1 33 11 34 1 34 11 35 1 35 12 14 1 36 12 15 1 37 13 36 1 38 14 17 1 39 15 16 1 40 15 37 1 41 17 38 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD @MOLECULE DIKYUR 18 19 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -5.6686 -3.4147 15.4547 CL 1 UNCH -0.2900 2 CL2 -7.0484 -5.3111 17.2794 CL 1 UNCH -0.2900 3 O1 -8.7660 -2.3647 16.3128 O.2 1 UNCH -0.5700 4 O2 -11.8071 -3.1047 14.3296 O.2 1 UNCH -0.5700 5 C1 -7.1843 -4.3287 15.7643 C.3 1 UNCH 0.6330 6 C2 -8.4690 -3.4189 15.7870 C.2 1 UNCH 0.4640 7 C3 -9.2245 -4.3930 14.8545 C.3 1 UNCH 0.1690 8 C4 -9.6697 -3.7678 13.6013 C.2 1 UNCH -0.1016 9 C5 -8.7566 -3.9208 12.6363 C.2 1 UNCH -0.2882 10 C6 -7.5528 -4.6946 13.0839 C.3 1 UNCH 0.1382 11 C7 -7.8529 -5.0697 14.5484 C.3 1 UNCH 0.0000 12 C8 -10.9621 -3.0850 13.4447 C.2 1 UNCH 0.4956 13 H3 -9.9579 -5.0251 15.3623 H 1 UNCH 0.0000 14 H5 -8.8597 -3.5504 11.6232 H 1 UNCH 0.1500 15 H61 -6.6461 -4.0968 12.9699 H 1 UNCH 0.0000 16 H62 -7.4483 -5.5973 12.4724 H 1 UNCH 0.0000 17 H7 -7.8650 -6.1624 14.6598 H 1 UNCH 0.0000 18 H8 -11.1289 -2.5794 12.4793 H 1 UNCH 0.0600 @BOND 1 1 5 1 2 2 5 1 3 3 6 2 4 4 12 2 5 5 6 1 6 5 11 1 7 6 7 1 8 7 8 1 9 7 11 1 10 7 13 1 11 8 9 2 12 8 12 1 13 9 10 1 14 9 14 1 15 10 11 1 16 10 15 1 17 10 16 1 18 11 17 1 19 12 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10 @MOLECULE DILCOQ 32 32 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -9.4947 -5.6977 16.1749 N.3 1 UNCH -0.6550 2 C2 -10.4274 -6.3908 15.4799 C.2 1 UNCH 0.7010 3 O2 -10.9622 -7.4558 15.6907 O.2 1 UNCH -0.5700 4 C3 -10.5448 -5.3306 14.4915 C.2 1 UNCH -0.2400 5 C4 -9.7520 -4.4625 15.4466 C.3 1 UNCH 0.6209 6 O4 -8.6072 -3.8456 14.8442 O.3 1 UNCH -0.4079 7 C5 -7.8604 -3.0897 15.6938 C.2 1 UNCH 0.6590 8 O5 -8.1399 -2.9011 16.8708 O.2 1 UNCH -0.5700 9 C6 -6.6391 -2.5081 14.9784 C.3 1 UNCH 0.0610 10 C7 -5.8250 -1.6559 15.9646 C.3 1 UNCH 0.0000 11 C8 -7.1028 -1.6213 13.8151 C.3 1 UNCH 0.0000 12 C9 -5.7584 -3.6529 14.4607 C.3 1 UNCH 0.0000 13 C10 -11.1392 -5.1989 13.2930 C.2 1 UNCH -0.2454 14 C11 -11.8890 -6.3181 12.6198 C.3 1 UNCH 0.1382 15 C12 -11.1070 -3.9152 12.5080 C.3 1 UNCH 0.1382 16 H1 -9.4968 -5.8236 17.1751 H 1 UNCH 0.3700 17 H4 -10.3586 -3.7478 16.0190 H 1 UNCH 0.0000 18 H71 -6.4245 -0.8299 16.3648 H 1 UNCH 0.0000 19 H72 -4.9410 -1.2242 15.4820 H 1 UNCH 0.0000 20 H73 -5.4822 -2.2536 16.8172 H 1 UNCH 0.0000 21 H81 -6.2521 -1.1420 13.3180 H 1 UNCH 0.0000 22 H82 -7.6452 -2.1990 13.0580 H 1 UNCH 0.0000 23 H83 -7.7783 -0.8327 14.1662 H 1 UNCH 0.0000 24 H91 -5.4663 -4.3246 15.2762 H 1 UNCH 0.0000 25 H92 -6.2826 -4.2594 13.7135 H 1 UNCH 0.0000 26 H93 -4.8443 -3.2701 13.9934 H 1 UNCH 0.0000 27 H111 -11.8790 -7.2422 13.2046 H 1 UNCH 0.0000 28 H112 -12.9348 -6.0329 12.4652 H 1 UNCH 0.0000 29 H113 -11.4423 -6.5390 11.6448 H 1 UNCH 0.0000 30 H121 -10.5789 -3.1171 13.0390 H 1 UNCH 0.0000 31 H122 -10.6025 -4.0699 11.5487 H 1 UNCH 0.0000 32 H123 -12.1257 -3.5647 12.3126 H 1 UNCH 0.0000 @BOND 1 1 2 am 2 1 5 1 3 1 16 1 4 2 3 2 5 2 4 1 6 4 5 1 7 4 13 2 8 5 6 1 9 5 17 1 10 6 7 1 11 7 8 2 12 7 9 1 13 9 10 1 14 9 11 1 15 9 12 1 16 10 18 1 17 10 19 1 18 10 20 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 24 1 23 12 25 1 24 12 26 1 25 13 14 1 26 13 15 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ @MOLECULE DIMYIH10 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -8.0440 -4.8226 14.1285 C.2 1 UNCH -0.0220 2 C3 -6.8920 -4.0755 14.2914 C.2 1 UNCH 0.0790 3 C4 -6.0029 -4.6353 15.2661 C.2 1 UNCH -0.1500 4 C5 -6.5432 -5.7633 15.8427 C.2 1 UNCH 0.1200 5 C6 -10.5926 -3.6092 13.8054 C.2 1 UNCH -0.0090 6 C7 -11.4100 -4.1288 14.8152 C.2 1 UNCH -0.1500 7 C8 -12.3452 -3.3009 15.4359 C.2 1 UNCH -0.1500 8 C9 -12.4684 -1.9680 15.0411 C.2 1 UNCH -0.1500 9 C10 -11.6649 -1.4603 14.0191 C.2 1 UNCH -0.1500 10 C11 -10.7286 -2.2820 13.3916 C.2 1 UNCH -0.1500 11 N1 -6.6242 -2.8729 13.5559 N.2 1 UNCH 0.9610 12 N2 -5.9410 -6.5731 16.8724 N.2 1 UNCH 0.9600 13 O1 -7.5231 -2.0267 13.5398 O.3 1 UNCH -0.5200 14 O2 -5.4922 -2.7644 13.0752 O.2 1 UNCH -0.5200 15 O3 -4.8188 -6.2183 17.2545 O.3 1 UNCH -0.5200 16 O4 -6.5771 -7.5419 17.3023 O.2 1 UNCH -0.5200 17 O5 -10.0086 -5.9919 12.9022 O.2 1 UNCH -0.6500 18 O6 -8.8638 -4.0068 11.8522 O.2 1 UNCH -0.6500 19 S1 -8.0746 -6.1488 15.2204 S.3 1 UNCH -0.0800 20 S2 -9.4213 -4.6717 13.0118 S.1 1 UNCH 1.3710 21 H4 -5.0354 -4.2185 15.5305 H 1 UNCH 0.1500 22 H7 -11.3396 -5.1724 15.1145 H 1 UNCH 0.1500 23 H8 -12.9869 -3.6949 16.2208 H 1 UNCH 0.1500 24 H9 -13.2010 -1.3247 15.5237 H 1 UNCH 0.1500 25 H10 -11.7720 -0.4235 13.7077 H 1 UNCH 0.1500 26 H11 -10.1140 -1.8756 12.5903 H 1 UNCH 0.1500 @BOND 1 1 2 2 2 1 19 1 3 1 20 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 21 1 8 4 12 1 9 4 19 1 10 5 6 2 11 5 10 1 12 5 20 1 13 6 7 1 14 6 22 1 15 7 8 2 16 7 23 1 17 8 9 1 18 8 24 1 19 9 10 2 20 9 25 1 21 10 26 1 22 11 13 1 23 11 14 2 24 12 15 1 25 12 16 2 26 17 20 2 27 18 20 2 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE @MOLECULE DIPDAH10 29 31 1 0 0 SMALL USER_CHARGES @ATOM 1 O41 -12.6776 -4.7446 13.8029 O.2 1 UNCH -0.5700 2 O21 -8.9952 -1.9978 13.7937 O.3 1 UNCH -0.4300 3 O11 -6.5690 -4.2778 14.0727 O.3 1 UNCH -0.5600 4 O31 -5.4647 -1.3333 14.0553 O.3 1 UNCH -0.6800 5 O51 -8.4583 -3.4957 16.2815 O.3 1 UNCH -0.6800 6 N11 -8.7992 -4.1735 13.2393 N.3 1 UNCH -0.5191 7 N31 -10.9177 -3.2712 13.8235 N.2 1 UNCH -0.6610 8 C11 -8.3620 -6.5502 12.6217 C.3 1 UNCH 0.1382 9 C21 -9.6509 -3.1806 13.6289 C.2 1 UNCH 0.6500 10 C41 -11.4825 -4.5147 13.6419 C.2 1 UNCH 0.7666 11 C51 -10.6029 -5.6506 13.2222 C.2 1 UNCH -0.1356 12 C61 -9.2885 -5.4469 13.0353 C.2 1 UNCH -0.0382 13 C12 -7.4565 -3.6815 13.1222 C.3 1 UNCH 0.6491 14 C22 -7.6189 -2.2014 13.4337 C.3 1 UNCH 0.2800 15 C32 -6.6578 -1.9496 14.5796 C.3 1 UNCH 0.2800 16 C42 -6.3077 -3.3329 15.1304 C.3 1 UNCH 0.2800 17 C52 -7.0669 -3.7320 16.4020 C.3 1 UNCH 0.2800 18 H11 -7.6129 -6.7355 13.3980 H 1 UNCH 0.0000 19 H21 -8.8986 -7.4896 12.4498 H 1 UNCH 0.0000 20 H31 -7.8463 -6.2908 11.6914 H 1 UNCH 0.0000 21 H51 -11.0907 -6.6072 13.0928 H 1 UNCH 0.1500 22 H12 -7.0475 -3.8419 12.1188 H 1 UNCH 0.0000 23 H22 -7.4112 -1.5762 12.5583 H 1 UNCH 0.0000 24 H32 -7.0548 -1.2748 15.3434 H 1 UNCH 0.0000 25 H42 -5.2365 -3.4115 15.3502 H 1 UNCH 0.0000 26 H52 -6.7003 -3.1499 17.2534 H 1 UNCH 0.0000 27 H520 -6.9224 -4.7976 16.6072 H 1 UNCH 0.0000 28 H322 -4.9507 -1.9984 13.5637 H 1 UNCH 0.4000 29 H522 -8.8910 -3.8207 17.0907 H 1 UNCH 0.4000 @BOND 1 1 10 2 2 2 9 1 3 2 14 1 4 3 13 1 5 3 16 1 6 4 15 1 7 4 28 1 8 5 17 1 9 5 29 1 10 6 9 am 11 6 12 1 12 6 13 1 13 7 9 2 14 7 10 am 15 8 12 1 16 8 18 1 17 8 19 1 18 8 20 1 19 10 11 1 20 11 12 2 21 11 21 1 22 13 14 1 23 13 22 1 24 14 15 1 25 14 23 1 26 15 16 1 27 15 24 1 28 16 17 1 29 16 25 1 30 17 26 1 31 17 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH @MOLECULE DIPDIP10 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N7 -8.5118 -4.7595 15.3603 N.3 1 DIPD -0.8667 2 N8 -10.1633 -3.6507 16.1102 N.2 1 DIPD -0.8667 3 N9 -9.2684 -5.3007 17.5350 N.3 1 DIPD -0.8367 4 N10 -9.4978 -4.4029 11.2113 N.3 1 DIPD -0.8530 5 C13 -9.3118 -4.6115 16.4059 C.2 1 DIPD 1.0700 6 C14 -9.8677 -3.1061 14.8832 C.2 1 DIPD 0.2000 7 C15 -8.8102 -3.8249 14.3700 C.2 1 DIPD 0.1820 8 C16 -8.0252 -3.6760 13.1160 C.3 1 DIPD 0.1680 9 C17 -8.3204 -4.7432 12.0591 C.3 1 DIPD 0.5030 10 H5 -7.7335 -5.4117 15.3598 H 1 DIPD 0.4500 11 H6 -10.8890 -3.3178 16.7391 H 1 DIPD 0.4500 12 H7 -9.9180 -5.1103 18.2898 H 1 DIPD 0.4500 13 H8 -8.5742 -6.0192 17.6997 H 1 DIPD 0.4500 14 H9 -10.4468 -2.2609 14.5498 H 1 DIPD 0.1500 15 H10 -6.9684 -3.7490 13.4009 H 1 DIPD 0.0000 16 H11 -8.1782 -2.6695 12.7101 H 1 DIPD 0.0000 17 H14 -9.6100 -5.1107 10.4659 H 1 DIPD 0.4500 18 H15 -9.3891 -3.5058 10.7130 H 1 DIPD 0.4500 19 H16 -10.3948 -4.3866 11.7148 H 1 DIPD 0.4500 20 H17 -8.5162 -5.7282 12.4942 H 1 DIPD 0.0000 21 H18 -7.4792 -4.8211 11.3633 H 1 DIPD 0.0000 @BOND 1 1 10 1 2 1 7 1 3 1 5 am 4 2 11 1 5 2 6 1 6 2 5 2 7 3 13 1 8 3 12 1 9 3 5 am 10 4 19 1 11 4 18 1 12 4 17 1 13 4 9 1 14 6 14 1 15 6 7 2 16 7 8 1 17 8 16 1 18 8 15 1 19 8 9 1 20 9 21 1 21 9 20 1 @SUBSTRUCTURE 1 DIPD 1 @COMMENT COMMENT 2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H @MOLECULE DIRMIA 11 10 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -8.4740 -3.8401 13.6658 S.1 1 UNCH 1.3328 2 O1 -8.3756 -4.3542 12.3187 O.2 1 UNCH -0.6500 3 O2 -7.8394 -2.6030 14.0712 O.2 1 UNCH -0.6500 4 O3 -7.9765 -4.5545 16.0650 O.3 1 UNCH -0.3170 5 N1 -7.9026 -5.0537 14.7132 N.3 1 UNCH -0.6410 6 C1 -10.1970 -3.7665 14.1127 C.3 1 UNCH 0.1052 7 H1 -8.3577 -5.9617 14.5859 H 1 UNCH 0.4200 8 H2 -10.6781 -3.0288 13.4665 H 1 UNCH 0.0000 9 H3 -10.6462 -4.7481 13.9513 H 1 UNCH 0.0000 10 H4 -10.2875 -3.4574 15.1552 H 1 UNCH 0.0000 11 H5 -7.3883 -3.7660 16.0710 H 1 UNCH 0.4000 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 6 1 5 4 5 1 6 4 11 1 7 5 7 1 8 6 8 1 9 6 9 1 10 6 10 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL @MOLECULE DISHES 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.7903 -7.8053 13.2029 O.2 1 DISH -0.5700 2 N1 -8.8147 -2.8417 13.6821 N.2 1 DISH -0.6960 3 C1 -8.3879 -4.0535 13.6165 C.2 1 DISH 0.4212 4 C2 -7.2011 -4.3108 12.7668 C.2 1 DISH -0.1356 5 C3 -6.6778 -5.5298 12.6293 C.2 1 DISH -0.1356 6 C4 -7.2647 -6.6834 13.3241 C.2 1 DISH 0.5412 7 C5 -8.4451 -6.4421 14.1723 C.2 1 DISH -0.1356 8 C6 -8.9904 -5.2265 14.3274 C.2 1 DISH 0.0144 9 C7 -10.1539 -4.9518 15.1555 C.2 1 DISH -0.1382 10 C8 -10.5997 -3.6866 15.2241 C.2 1 DISH -0.2882 11 C9 -9.9856 -2.5110 14.5039 C.3 1 DISH 0.3842 12 C10 -10.8345 -6.0581 15.9116 C.3 1 DISH 0.1382 13 C11 -9.5294 -1.4682 15.5330 C.3 1 DISH 0.0000 14 C12 -11.0292 -1.8900 13.5658 C.3 1 DISH 0.0000 15 H2 -6.7765 -3.4519 12.2589 H 1 DISH 0.1500 16 H3 -5.8109 -5.7213 12.0094 H 1 DISH 0.1500 17 H5 -8.8314 -7.3303 14.6572 H 1 DISH 0.1500 18 H8 -11.4695 -3.4606 15.8388 H 1 DISH 0.1500 19 H111 -8.7618 -1.8796 16.1996 H 1 DISH 0.0000 20 H211 -9.0920 -0.5918 15.0402 H 1 DISH 0.0000 21 H311 -10.3632 -1.1211 16.1542 H 1 DISH 0.0000 22 H110 -11.2088 -6.8247 15.2247 H 1 DISH 0.0000 23 H210 -10.1437 -6.5252 16.6217 H 1 DISH 0.0000 24 H310 -11.6923 -5.6930 16.4873 H 1 DISH 0.0000 25 H112 -10.6186 -1.0212 13.0379 H 1 DISH 0.0000 26 H212 -11.9192 -1.5587 14.1133 H 1 DISH 0.0000 27 H312 -11.3519 -2.6081 12.8022 H 1 DISH 0.0000 @BOND 1 1 6 2 2 2 3 2 3 2 11 1 4 3 4 1 5 3 8 1 6 4 5 2 7 4 15 1 8 5 6 1 9 5 16 1 10 6 7 1 11 7 8 2 12 7 17 1 13 8 9 1 14 9 10 2 15 9 12 1 16 10 11 1 17 10 18 1 18 11 13 1 19 11 14 1 20 12 22 1 21 12 23 1 22 12 24 1 23 13 19 1 24 13 20 1 25 13 21 1 26 14 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 DISH 1 @COMMENT COMMENT 2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE @MOLECULE DISJOE 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -10.8507 -4.5508 12.7497 CL 1 DISJ -0.1400 2 O1 -11.8940 -3.1437 15.5976 O.2 1 DISJ -0.5200 3 O2 -11.7615 -5.3253 15.8721 O.3 1 DISJ -0.5200 4 O3 -8.5945 -4.0104 15.9559 O.3 1 DISJ -0.8500 5 O4 -8.1430 -4.2736 13.6466 O.3 1 DISJ -0.3567 6 N1 -11.3559 -4.2487 15.3943 N.2 1 DISJ 0.8356 7 C1 -10.3134 -4.3129 14.3809 C.2 1 DISJ 0.3444 8 C2 -9.0154 -4.1851 14.7705 C.2 1 DISJ -0.0733 9 C3 -6.7496 -4.1514 13.9455 C.3 1 DISJ 0.2800 10 C4 -5.9843 -4.2693 12.6392 C.3 1 DISJ 0.0000 11 H3 -6.5381 -3.1740 14.3950 H 1 DISJ 0.0000 12 H4 -6.2960 -3.4880 11.9380 H 1 DISJ 0.0000 13 H5 -4.9074 -4.1826 12.8089 H 1 DISJ 0.0000 14 H3F -6.4300 -4.9552 14.6191 H 1 DISJ 0.0000 15 H4F -6.1903 -5.2308 12.1573 H 1 DISJ 0.0000 @BOND 1 1 7 1 2 2 6 2 3 3 6 1 4 4 8 1 5 5 8 1 6 5 9 1 7 6 7 1 8 7 8 2 9 9 10 1 10 9 11 1 11 9 14 1 12 10 12 1 13 10 13 1 14 10 15 1 @SUBSTRUCTURE 1 DISJ 1 @COMMENT COMMENT DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE @MOLECULE DITRAZ 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.3178 -3.2786 13.0049 S.3 1 DITR -0.3610 2 C1 -9.7223 -3.7926 14.6103 C.2 1 DITR 0.8398 3 N1 -10.4976 -2.9763 15.2861 N.2 1 DITR -0.7544 4 N2 -9.3110 -4.9482 15.1347 N.3 1 DITR -0.5274 5 N3 -8.4876 -5.7947 14.3974 N.3 1 DITR -0.4970 6 C2 -7.7022 -2.5294 13.3237 C.3 1 DITR 0.2300 7 H1 -10.8163 -3.1623 16.2251 H 1 DITR 0.4500 8 H2 -10.8009 -2.1255 14.8256 H 1 DITR 0.4500 9 H33 -9.5850 -5.1712 16.0905 H 1 DITR 0.4500 10 H4 -8.6431 -5.7009 13.3878 H 1 DITR 0.3600 11 H5 -8.5930 -6.7720 14.6825 H 1 DITR 0.3600 12 H6 -7.0027 -3.2741 13.7116 H 1 DITR 0.0000 13 H7 -7.8000 -1.7164 14.0481 H 1 DITR 0.0000 14 H8 -7.3005 -2.1231 12.3919 H 1 DITR 0.0000 @BOND 1 1 6 1 2 1 2 1 3 2 4 am 4 2 3 2 5 3 8 1 6 3 7 1 7 4 9 1 8 4 5 1 9 5 11 1 10 5 10 1 11 6 14 1 12 6 13 1 13 6 12 1 @SUBSTRUCTURE 1 DITR 1 @COMMENT COMMENT S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE @MOLECULE DITYAG10 27 28 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 -14.3932 -3.9139 14.6087 CL 1 UNCH -0.1770 2 O1 -8.1243 -5.5747 13.0330 O.2 1 UNCH -0.5700 3 C1 -9.9497 -4.3810 13.9174 C.2 1 UNCH 0.0862 4 C2 -10.4460 -3.2591 14.5944 C.2 1 UNCH -0.1500 5 C3 -11.8224 -3.1178 14.8067 C.2 1 UNCH -0.1500 6 C4 -12.7036 -4.0939 14.3442 C.2 1 UNCH 0.1770 7 C5 -12.2225 -5.2127 13.6695 C.2 1 UNCH -0.1500 8 C6 -10.8484 -5.3555 13.4565 C.2 1 UNCH -0.1500 9 C7 -8.4895 -4.5838 13.6624 C.2 1 UNCH 0.4228 10 C8 -7.5050 -3.5552 14.1888 C.3 1 UNCH 0.0610 11 C9 -6.0472 -3.8917 13.8934 C.3 1 UNCH 0.0000 12 C10 -5.4082 -5.0569 14.6974 C.3 1 UNCH 0.0000 13 C11 -4.1094 -4.2261 14.7283 C.3 1 UNCH 0.0000 14 C12 -4.9920 -2.9721 14.5645 C.3 1 UNCH 0.0000 15 H2 -9.7886 -2.4788 14.9663 H 1 UNCH 0.1500 16 H3 -12.1999 -2.2442 15.3328 H 1 UNCH 0.1500 17 H5 -12.9057 -5.9763 13.3065 H 1 UNCH 0.1500 18 H6 -10.4816 -6.2341 12.9273 H 1 UNCH 0.1500 19 H81 -7.7412 -2.5921 13.7216 H 1 UNCH 0.0000 20 H82 -7.6485 -3.4655 15.2719 H 1 UNCH 0.0000 21 H9 -5.8694 -3.9848 12.8117 H 1 UNCH 0.0000 22 H101 -5.8475 -5.2207 15.6885 H 1 UNCH 0.0000 23 H102 -5.3426 -6.0148 14.1751 H 1 UNCH 0.0000 24 H111 -3.5294 -4.2831 15.6526 H 1 UNCH 0.0000 25 H112 -3.4458 -4.4130 13.8763 H 1 UNCH 0.0000 26 H121 -5.3091 -2.5333 15.5179 H 1 UNCH 0.0000 27 H122 -4.5790 -2.1830 13.9309 H 1 UNCH 0.0000 @BOND 1 1 6 1 2 2 9 2 3 3 4 2 4 3 8 1 5 3 9 1 6 4 5 1 7 4 15 1 8 5 6 2 9 5 16 1 10 6 7 1 11 7 8 2 12 7 17 1 13 8 18 1 14 9 10 1 15 10 11 1 16 10 19 1 17 10 20 1 18 11 12 1 19 11 14 1 20 11 21 1 21 12 13 1 22 12 22 1 23 12 23 1 24 13 14 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4- @MOLECULE DIVJUN 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 C2 -7.9141 -4.4740 14.9704 C.2 1 DIVJ 0.6010 2 C3 -9.0470 -4.1224 14.0799 C.2 1 DIVJ 0.6988 3 C5 -7.7368 -4.6796 12.0254 C.3 1 DIVJ 0.4895 4 C6 -6.4535 -4.2255 12.7002 C.3 1 DIVJ 0.2300 5 C10 -11.4074 -3.3169 14.0913 C.3 1 DIVJ 0.4895 6 N4 -8.9345 -4.2095 12.7587 N.2 1 DIVJ -0.7939 7 N7 -8.1812 -4.3978 16.2494 N.2 1 DIVJ -0.5130 8 N9 -10.1486 -3.7225 14.7030 N.3 1 DIVJ -0.7939 9 O8 -7.0838 -4.7350 17.0542 O.3 1 DIVJ -0.3370 10 S1 -6.3281 -4.9608 14.3475 S.3 1 DIVJ -0.3710 11 H4 -9.7435 -3.9665 12.2017 H 1 DIVJ 0.4500 12 H8 -7.4221 -4.6544 17.9673 H 1 DIVJ 0.4000 13 H9 -10.0651 -3.7227 15.7247 H 1 DIVJ 0.4500 14 H31 -7.7953 -5.7699 11.9340 H 1 DIVJ 0.0000 15 H52 -7.7885 -4.2577 11.0161 H 1 DIVJ 0.0000 16 H61 -6.4315 -3.1349 12.7956 H 1 DIVJ 0.0000 17 H62 -5.5852 -4.5335 12.1103 H 1 DIVJ 0.0000 18 H101 -11.8220 -4.1509 13.5193 H 1 DIVJ 0.0000 19 H102 -11.2369 -2.4586 13.4363 H 1 DIVJ 0.0000 20 H103 -12.1104 -3.0350 14.8792 H 1 DIVJ 0.0000 @BOND 1 1 10 1 2 1 7 2 3 1 2 1 4 2 8 am 5 2 6 2 6 3 15 1 7 3 14 1 8 3 6 1 9 3 4 1 10 4 17 1 11 4 16 1 12 4 10 1 13 5 20 1 14 5 19 1 15 5 18 1 16 5 8 1 17 6 11 1 18 7 9 1 19 8 13 1 20 9 12 1 @SUBSTRUCTURE 1 DIVJ 1 @COMMENT COMMENT 5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR @MOLECULE DIVTUX 25 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.9975 -3.8121 15.6587 O.3 1 UNCH -0.6800 2 O2 -6.8925 -4.4839 14.8502 O.3 1 UNCH -0.3404 3 C1 -7.8892 -5.2528 14.3039 C.2 1 UNCH 0.0825 4 C2 -7.4877 -6.1715 13.3328 C.2 1 UNCH -0.1500 5 C3 -8.4275 -7.0023 12.7261 C.2 1 UNCH -0.1500 6 C4 -9.7666 -6.9197 13.0988 C.2 1 UNCH -0.1500 7 C5 -10.1638 -6.0079 14.0795 C.2 1 UNCH -0.1500 8 C6 -9.2303 -5.1552 14.6904 C.2 1 UNCH -0.1435 9 C7 -9.6367 -4.2174 15.7951 C.3 1 UNCH 0.4235 10 C8 -8.7633 -2.9798 15.7940 C.3 1 UNCH 0.0000 11 C9 -8.7347 -2.0490 14.5523 C.3 1 UNCH 0.0000 12 C10 -7.2071 -1.9724 14.7150 C.3 1 UNCH 0.0000 13 C11 -7.2697 -3.2758 15.5476 C.3 1 UNCH 0.2579 14 H2 -6.4413 -6.2355 13.0480 H 1 UNCH 0.1500 15 H3 -8.1151 -7.7136 11.9665 H 1 UNCH 0.1500 16 H4 -10.5037 -7.5672 12.6313 H 1 UNCH 0.1500 17 H5 -11.2123 -5.9622 14.3676 H 1 UNCH 0.1500 18 H7 -9.5403 -4.7542 16.7466 H 1 UNCH 0.0000 19 H8 -8.9164 -2.4032 16.7189 H 1 UNCH 0.0000 20 H91 -9.2647 -1.0994 14.6679 H 1 UNCH 0.0000 21 H92 -9.0520 -2.5121 13.6116 H 1 UNCH 0.0000 22 H101 -6.8637 -1.1036 15.2880 H 1 UNCH 0.0000 23 H102 -6.6386 -2.0274 13.7825 H 1 UNCH 0.0000 24 H11 -6.6715 -3.2070 16.4645 H 1 UNCH 0.0000 25 H1 -11.2189 -3.2844 16.4437 H 1 UNCH 0.4000 @BOND 1 1 25 1 2 1 9 1 3 2 13 1 4 2 3 1 5 3 8 1 6 3 4 2 7 4 14 1 8 4 5 1 9 5 15 1 10 5 6 2 11 6 16 1 12 6 7 1 13 7 17 1 14 7 8 2 15 8 9 1 16 9 18 1 17 9 10 1 18 10 19 1 19 10 13 1 20 10 11 1 21 11 21 1 22 11 20 1 23 11 12 1 24 12 23 1 25 12 22 1 26 12 13 1 27 13 24 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL @MOLECULE DIVVEJ 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.3136 -4.7915 12.2891 O.2 1 DIVV -0.5700 2 C1 -9.8103 -4.7799 13.4005 C.2 1 DIVV 0.9730 3 C2 -7.8895 -3.7731 14.4950 C.2 1 DIVV 1.2000 4 N1 -11.0413 -5.2302 13.6988 N.3 1 DIVV -0.8000 5 N2 -9.1275 -4.2814 14.5108 N.3 1 DIVV -0.8597 6 N3 -7.3423 -3.3251 15.6330 N.3 1 DIVV -0.9667 7 N4 -7.1718 -3.6952 13.3742 N.2 1 DIVV -0.9667 8 H1 -11.5903 -5.6063 12.9331 H 1 DIVV 0.3700 9 H2 -11.4738 -5.2313 14.6093 H 1 DIVV 0.3700 10 H3 -9.6107 -4.3095 15.3902 H 1 DIVV 0.4500 11 H4 -7.8288 -3.3533 16.5192 H 1 DIVV 0.4500 12 H5 -6.4065 -2.9373 15.6394 H 1 DIVV 0.4500 13 H7 -7.5860 -4.0363 12.5026 H 1 DIVV 0.4500 14 H8 -6.2366 -3.3173 13.3315 H 1 DIVV 0.4500 @BOND 1 1 2 2 2 2 4 am 3 2 5 am 4 3 5 am 5 3 6 am 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 @SUBSTRUCTURE 1 DIVV 1 @COMMENT COMMENT 1-CARBAMOYLGUANIDINIUM PERCHLORATE @MOLECULE DIVWEK 34 36 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.2095 9.9708 -1.8032 O.3 1 UNCH -0.1534 2 C2 -0.3781 9.3435 -0.7369 C.2 1 UNCH 0.0911 3 C3 -1.6623 10.0117 -0.4420 C.2 1 UNCH 0.5412 4 C4 -1.7951 11.0925 -1.4567 C.2 1 UNCH -0.0140 5 C5 -0.6649 10.9981 -2.1825 C.2 1 UNCH 0.0911 6 C20 0.1072 8.3103 -0.0364 C.2 1 UNCH -0.1784 7 C21 1.3863 7.6305 -0.2800 C.2 1 UNCH 0.0284 8 C22 2.1273 7.1798 0.8211 C.2 1 UNCH -0.1500 9 C23 3.3351 6.5014 0.6387 C.2 1 UNCH -0.1500 10 C24 3.8094 6.2559 -0.6475 C.2 1 UNCH -0.1500 11 C25 3.0741 6.6833 -1.7507 C.2 1 UNCH -0.1500 12 C26 1.8659 7.3618 -1.5684 C.2 1 UNCH -0.1500 13 O30 -2.4407 9.7336 0.4492 O.2 1 UNCH -0.5700 14 C41 -2.9344 12.0066 -1.5328 C.2 1 UNCH 0.0284 15 C42 -3.3868 12.6624 -0.3789 C.2 1 UNCH -0.1500 16 C43 -4.4879 13.5209 -0.4301 C.2 1 UNCH -0.1500 17 C44 -5.1544 13.7292 -1.6347 C.2 1 UNCH -0.1500 18 C45 -4.7243 13.0751 -2.7865 C.2 1 UNCH -0.1500 19 C46 -3.6243 12.2145 -2.7349 C.2 1 UNCH -0.1500 20 C50 -0.2691 11.8857 -3.2940 C.2 1 UNCH 0.7056 21 O51 -0.8314 12.8898 -3.6861 O.2 1 UNCH -0.5700 22 O52 0.8604 11.4558 -3.8869 O.3 1 UNCH -0.6500 23 H52 1.0317 12.1207 -4.5859 H 1 UNCH 0.5000 24 H23 3.9035 6.1641 1.5016 H 1 UNCH 0.1500 25 H25 3.4375 6.4854 -2.7559 H 1 UNCH 0.1500 26 H42 -2.8907 12.5075 0.5776 H 1 UNCH 0.1500 27 H26 1.3050 7.6681 -2.4479 H 1 UNCH 0.1500 28 H20 -0.4674 7.9370 0.8101 H 1 UNCH 0.1500 29 H22 1.7749 7.3593 1.8347 H 1 UNCH 0.1500 30 H46 -3.3154 11.7131 -3.6492 H 1 UNCH 0.1500 31 H44 -6.0107 14.3973 -1.6752 H 1 UNCH 0.1500 32 H24 4.7484 5.7276 -0.7904 H 1 UNCH 0.1500 33 H45 -5.2442 13.2337 -3.7278 H 1 UNCH 0.1500 34 H43 -4.8263 14.0223 0.4730 H 1 UNCH 0.1500 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 13 2 7 4 5 2 8 4 14 1 9 5 20 1 10 6 7 1 11 6 28 1 12 7 8 1 13 7 12 2 14 8 9 2 15 8 29 1 16 9 10 1 17 9 24 1 18 10 11 2 19 10 32 1 20 11 12 1 21 11 25 1 22 12 27 1 23 14 15 2 24 14 19 1 25 15 16 1 26 15 26 1 27 16 17 2 28 16 34 1 29 17 18 1 30 17 31 1 31 18 19 2 32 18 33 1 33 19 30 1 34 20 21 2 35 20 22 1 36 22 23 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC @MOLECULE DIWCOB 16 15 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -9.2263 -4.6997 14.9082 C.2 1 DIWC 1.2000 2 N1 -8.2200 -4.7776 15.8456 N.2 1 DIWC -0.7017 3 N2 -7.0188 -5.4241 15.5330 N.3 1 DIWC -0.5350 4 N3 -9.0666 -5.2932 13.6756 N.3 1 DIWC -0.7017 5 N4 -10.0797 -5.1980 12.7147 N.3 1 DIWC -0.5350 6 N5 -10.4002 -4.0458 15.2108 N.3 1 DIWC -0.7017 7 N6 -10.5566 -3.4250 16.4553 N.3 1 DIWC -0.5350 8 H2 -8.4355 -4.5796 16.8222 H 1 DIWC 0.4500 9 H3 -6.5599 -4.9423 14.7512 H 1 DIWC 0.3600 10 H4 -6.3796 -5.3693 16.3351 H 1 DIWC 0.3600 11 H5 -8.3305 -5.9876 13.5509 H 1 DIWC 0.4500 12 H6 -9.7849 -5.6768 11.8552 H 1 DIWC 0.3600 13 H7 -10.2336 -4.2128 12.4707 H 1 DIWC 0.3600 14 H8 -11.2247 -4.2149 14.6355 H 1 DIWC 0.4500 15 H9 -11.4774 -2.9723 16.5008 H 1 DIWC 0.3600 16 H10 -9.8536 -2.6847 16.5634 H 1 DIWC 0.3600 @BOND 1 1 6 am 2 1 4 am 3 1 2 2 4 2 8 1 5 2 3 1 6 3 10 1 7 3 9 1 8 4 11 1 9 4 5 1 10 5 13 1 11 5 12 1 12 6 14 1 13 6 7 1 14 7 16 1 15 7 15 1 @SUBSTRUCTURE 1 DIWC 1 @COMMENT COMMENT BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO @MOLECULE DIXJEZ 22 23 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.4696 -2.7097 13.1281 N.2 1 DIXJ -0.6200 2 C2 -7.8443 -3.3838 12.1467 C.2 1 DIXJ 0.5210 3 N3 -7.5228 -4.6732 12.1813 N.2 1 DIXJ -0.1260 4 C4 -7.8662 -5.3257 13.3132 C.2 1 DIXJ 0.1564 5 C5 -8.5148 -4.7288 14.3823 C.2 1 DIXJ 0.2272 6 C6 -8.8446 -3.3444 14.2896 C.2 1 DIXJ 0.4100 7 N6 -9.5360 -2.6135 15.2511 N.3 1 DIXJ -0.8382 8 N7 -8.7083 -5.6750 15.3680 N.2 1 DIXJ -0.5653 9 C8 -8.2038 -6.7977 14.9086 C.2 1 DIXJ 0.0365 10 N9 -7.6769 -6.6363 13.6553 N.3 1 DIXJ 0.0332 11 C10 -9.4313 -1.1609 15.1630 C.3 1 DIXJ 0.3691 12 C11 -9.6722 -3.1781 16.5904 C.3 1 DIXJ 0.3691 13 H2 -7.5823 -2.8270 11.2518 H 1 DIXJ 0.1500 14 H3 -7.0519 -5.1191 11.3998 H 1 DIXJ 0.4570 15 H8 -8.1919 -7.7476 15.4322 H 1 DIXJ 0.1500 16 H9 -7.2393 -7.3720 13.1158 H 1 DIXJ 0.2700 17 H101 -8.4042 -0.8304 15.3543 H 1 DIXJ 0.0000 18 H102 -10.0832 -0.6790 15.9001 H 1 DIXJ 0.0000 19 H103 -9.7510 -0.7926 14.1817 H 1 DIXJ 0.0000 20 H111 -8.6932 -3.3730 17.0417 H 1 DIXJ 0.0000 21 H112 -10.2645 -4.0986 16.5726 H 1 DIXJ 0.0000 22 H113 -10.2081 -2.4869 17.2510 H 1 DIXJ 0.0000 @BOND 1 1 6 2 2 1 2 am 3 2 13 1 4 2 3 2 5 3 14 1 6 3 4 1 7 4 10 1 8 4 5 2 9 5 8 1 10 5 6 1 11 6 7 am 12 7 12 1 13 7 11 1 14 8 9 2 15 9 15 1 16 9 10 am 17 10 16 1 18 11 19 1 19 11 18 1 20 11 17 1 21 12 22 1 22 12 21 1 23 12 20 1 @SUBSTRUCTURE 1 DIXJ 1 @COMMENT COMMENT N-6-,N-6--DIMETHYL-ADENINIUM PICRATE @MOLECULE DIYDIY 21 21 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9199 3.5166 -0.3953 C.2 1 UNCH 0.0825 2 C2 2.6062 4.7423 -0.3797 C.2 1 UNCH 0.0862 3 C3 2.5031 5.6332 -1.4570 C.2 1 UNCH -0.1500 4 C4 1.7145 5.3077 -2.5578 C.2 1 UNCH -0.1500 5 C5 1.0305 4.0951 -2.5825 C.2 1 UNCH -0.1500 6 C6 1.1312 3.2033 -1.5086 C.2 1 UNCH -0.1500 7 O7 2.0762 2.7068 0.6970 O.3 1 UNCH -0.3625 8 C8 1.3911 1.4587 0.7058 C.3 1 UNCH 0.3410 9 C9 1.6935 0.7172 1.9942 C.2 1 UNCH 0.6590 10 O10 2.4035 1.0777 2.9179 O.2 1 UNCH -0.5700 11 O11 1.0643 -0.4776 2.0509 O.3 1 UNCH -0.6500 12 C21 3.4531 5.1201 0.7743 C.2 1 UNCH 0.4238 13 O21 4.0609 6.1852 0.8087 O.2 1 UNCH -0.5700 14 H3 3.0378 6.5812 -1.4378 H 1 UNCH 0.1500 15 H4 1.6349 5.9992 -3.3932 H 1 UNCH 0.1500 16 H5 0.4144 3.8406 -3.4423 H 1 UNCH 0.1500 17 H6 0.5774 2.2725 -1.5796 H 1 UNCH 0.1500 18 H81 0.3086 1.6236 0.6660 H 1 UNCH 0.0000 19 H82 1.7381 0.8334 -0.1243 H 1 UNCH 0.0000 20 H21 3.5204 4.4053 1.6107 H 1 UNCH 0.0600 21 H11 1.3405 -0.8453 2.9181 H 1 UNCH 0.5000 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 12 1 6 3 4 1 7 3 14 1 8 4 5 2 9 4 15 1 10 5 6 1 11 5 16 1 12 6 17 1 13 7 8 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 10 2 18 9 11 1 19 11 21 1 20 12 13 2 21 12 20 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-FORMYL-PHENOXYACETIC ACID @MOLECULE DIYPOQ 34 35 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -7.8446 -7.1635 15.1968 N.3 1 DIYP -0.8197 2 C2 -7.6541 -7.9466 14.1063 C.2 1 DIYP 1.2000 3 N3 -7.7968 -7.4088 12.8969 N.2 1 DIYP -0.8597 4 C4 -8.1280 -6.0638 12.6920 C.2 1 DIYP 0.8986 5 N5 -8.7077 -3.8898 13.8018 N.3 1 DIYP -0.7590 6 C6 -8.3448 -3.0182 15.0321 C.3 1 DIYP 0.5030 7 C7 -8.7873 -3.7643 16.3309 C.3 1 DIYP 0.3691 8 N8 -8.3125 -5.1580 16.3192 N.3 1 DIYP -0.8691 9 C9 -8.3241 -5.2742 13.9313 C.2 1 DIYP 0.3704 10 C10 -8.1806 -5.8400 15.1439 C.2 1 DIYP 0.4030 11 N11 -7.3273 -9.2339 14.2439 N.3 1 DIYP -0.9667 12 O12 -8.2405 -5.5745 11.5832 O.2 1 DIYP -0.5700 13 C13 -9.0864 -1.6758 14.8097 C.3 1 DIYP 0.2800 14 O14 -10.4170 -2.0126 14.3773 O.3 1 DIYP -0.6800 15 C15 -9.0723 -0.7596 16.0466 C.3 1 DIYP 0.2800 16 O16 -7.7559 -0.7849 16.5850 O.3 1 DIYP -0.6800 17 C17 -9.4634 0.6731 15.7035 C.3 1 DIYP 0.0000 18 H1 -7.6954 -7.6096 16.0985 H 1 DIYP 0.4500 19 H3 -7.6574 -7.9708 12.0653 H 1 DIYP 0.4500 20 H51 -9.7349 -3.7776 13.6913 H 1 DIYP 0.4500 21 H52 -8.3174 -3.4680 12.9427 H 1 DIYP 0.4500 22 H6 -7.2556 -2.8919 15.0081 H 1 DIYP 0.0000 23 H71 -9.8803 -3.7721 16.4157 H 1 DIYP 0.0000 24 H72 -8.3851 -3.2676 17.2188 H 1 DIYP 0.0000 25 H8 -8.5148 -5.6907 17.1651 H 1 DIYP 0.4000 26 H111 -7.1770 -9.8434 13.4446 H 1 DIYP 0.4500 27 H112 -7.2091 -9.6762 15.1504 H 1 DIYP 0.4500 28 H13 -8.5988 -1.1665 13.9684 H 1 DIYP 0.0000 29 H14 -10.9190 -1.1781 14.2531 H 1 DIYP 0.4000 30 H15 -9.7655 -1.1372 16.8067 H 1 DIYP 0.0000 31 H16 -7.6797 -0.0662 17.2470 H 1 DIYP 0.4000 32 H171 -8.7655 1.1062 14.9785 H 1 DIYP 0.0000 33 H172 -10.4762 0.7299 15.2951 H 1 DIYP 0.0000 34 H173 -9.4176 1.3053 16.5969 H 1 DIYP 0.0000 @BOND 1 1 18 1 2 1 10 1 3 1 2 am 4 2 11 am 5 2 3 2 6 3 19 1 7 3 4 am 8 4 12 2 9 4 9 1 10 5 21 1 11 5 20 1 12 5 9 1 13 5 6 1 14 6 22 1 15 6 13 1 16 6 7 1 17 7 24 1 18 7 23 1 19 7 8 1 20 8 25 1 21 8 10 1 22 9 10 2 23 11 27 1 24 11 26 1 25 13 28 1 26 13 15 1 27 13 14 1 28 14 29 1 29 15 30 1 30 15 17 1 31 15 16 1 32 16 31 1 33 17 34 1 34 17 33 1 35 17 32 1 @SUBSTRUCTURE 1 DIYP 1 @COMMENT COMMENT (6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT @MOLECULE DIYPUW 16 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.8839 -2.7465 14.3552 O.2 1 UNCH -0.5700 2 C1 -8.8840 -3.9764 14.3550 C.2 1 UNCH 0.6900 3 N1 -9.8939 -4.7752 14.9126 N.3 1 UNCH -0.3580 4 C2 -10.5498 -4.3680 16.1224 C.3 1 UNCH -0.0510 5 C3 -11.2672 -4.3678 14.8235 C.3 1 UNCH -0.0510 6 H21 -10.7095 -5.1805 16.8164 H 1 UNCH 0.1000 7 H22 -10.2156 -3.4276 16.5405 H 1 UNCH 0.1000 8 H31 -11.9396 -5.1801 14.5889 H 1 UNCH 0.1000 9 H32 -11.4428 -3.4272 14.3182 H 1 UNCH 0.1000 10 N1B -7.8742 -4.7751 13.7972 N.3 1 UNCH -0.3580 11 C2B -7.2182 -4.3677 12.5875 C.3 1 UNCH -0.0510 12 C3B -6.5009 -4.3679 13.8864 C.3 1 UNCH -0.0510 13 H21B -7.0587 -5.1800 11.8933 H 1 UNCH 0.1000 14 H22B -7.5524 -3.4271 12.1697 H 1 UNCH 0.1000 15 H31B -5.8285 -5.1804 14.1208 H 1 UNCH 0.1000 16 H32B -6.3251 -3.4275 14.3919 H 1 UNCH 0.1000 @BOND 1 1 2 2 2 2 3 am 3 2 10 am 4 3 4 1 5 3 5 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 9 1 11 10 11 1 12 10 12 1 13 11 12 1 14 11 13 1 15 11 14 1 16 12 15 1 17 12 16 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) @MOLECULE DIZPUX 28 29 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -6.9947 -5.1897 11.8484 O.2 1 CHGB -0.5700 2 N1 -9.2277 -2.4442 13.0688 N.3 1 CHGB -0.9060 3 C1 -9.2052 -3.9309 12.8563 C.3 1 CHGB 0.6412 4 C2 -10.6571 -4.3502 13.1311 C.3 1 CHGB 0.0000 5 C3 -11.3323 -3.1686 13.8260 C.3 1 CHGB 0.0000 6 C4 -10.2249 -2.1761 14.1430 C.3 1 CHGB 0.5030 7 C5 -9.5700 -2.3317 15.5175 C.3 1 CHGB 0.0000 8 C6 -9.1903 -3.7469 15.9677 C.3 1 CHGB 0.1382 9 C7 -8.2035 -4.4993 15.1162 C.2 1 CHGB -0.2882 10 C8 -8.2042 -4.5953 13.7714 C.2 1 CHGB -0.1238 11 C9 -7.1479 -5.3864 13.0530 C.2 1 CHGB 0.4946 12 C10 -6.2856 -6.3678 13.8043 C.3 1 CHGB 0.0610 13 H11 -9.5162 -1.9905 12.1914 H 1 CHGB 0.4500 14 H12 -8.2868 -2.0853 13.2794 H 1 CHGB 0.4500 15 H1 -8.9805 -4.0708 11.7953 H 1 CHGB 0.0000 16 H21 -10.7276 -5.2623 13.7345 H 1 CHGB 0.0000 17 H22 -11.1745 -4.5649 12.1880 H 1 CHGB 0.0000 18 H31 -11.8999 -3.4740 14.7106 H 1 CHGB 0.0000 19 H32 -12.0484 -2.7102 13.1324 H 1 CHGB 0.0000 20 H4 -10.5617 -1.1419 14.0132 H 1 CHGB 0.0000 21 H51 -10.2673 -1.9309 16.2651 H 1 CHGB 0.0000 22 H52 -8.6794 -1.6910 15.5663 H 1 CHGB 0.0000 23 H61 -10.0859 -4.3643 16.1036 H 1 CHGB 0.0000 24 H62 -8.7490 -3.6539 16.9693 H 1 CHGB 0.0000 25 H7 -7.4444 -5.0205 15.7012 H 1 CHGB 0.1500 26 H101 -5.7723 -7.0157 13.0872 H 1 CHGB 0.0000 27 H102 -5.5373 -5.8325 14.3939 H 1 CHGB 0.0000 28 H103 -6.9004 -7.0059 14.4445 H 1 CHGB 0.0000 @BOND 1 1 11 2 2 2 3 1 3 2 6 1 4 2 13 1 5 2 14 1 6 3 4 1 7 3 10 1 8 3 15 1 9 4 5 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 18 1 14 5 19 1 15 6 7 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 2 24 9 25 1 25 10 11 1 26 11 12 1 27 12 26 1 28 12 27 1 29 12 28 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT (1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C @MOLECULE DMEOXA01 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.5013 -3.6302 14.6547 C.2 1 UNCH 0.7200 2 C2 -7.8533 -2.6225 16.6555 C.3 1 UNCH 0.2800 3 O1 -7.9610 -2.7678 13.9836 O.2 1 UNCH -0.5700 4 O2 -8.5340 -3.6947 16.0057 O.3 1 UNCH -0.4300 5 H1 -7.9401 -2.7702 17.7355 H 1 UNCH 0.0000 6 H2 -8.3146 -1.6635 16.3992 H 1 UNCH 0.0000 7 H3 -6.7914 -2.6249 16.3901 H 1 UNCH 0.0000 8 C1B -9.2667 -4.8372 14.0553 C.2 1 UNCH 0.7200 9 O1B -9.8070 -5.6996 14.7264 O.2 1 UNCH -0.5700 10 O2B -9.2340 -4.7727 12.7043 O.3 1 UNCH -0.4300 11 C2B -9.9147 -5.8449 12.0545 C.3 1 UNCH 0.2800 12 H1B -9.8279 -5.6972 10.9745 H 1 UNCH 0.0000 13 H2B -9.4534 -6.8039 12.3108 H 1 UNCH 0.0000 14 H3B -10.9766 -5.8425 12.3199 H 1 UNCH 0.0000 @BOND 1 1 3 2 2 1 4 1 3 1 8 1 4 2 4 1 5 2 5 1 6 2 6 1 7 2 7 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 11 14 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT DIMETHYL OXALATE @MOLECULE DOCCIH 16 16 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.9692 -7.2779 16.0763 S.2 1 DOCC -0.7500 2 S2 -5.3594 -4.7161 16.1552 S.3 1 DOCC -0.7500 3 C1 -6.7294 -5.6306 15.7499 C.2 1 DOCC 0.6790 4 C2 -7.8362 -4.9130 15.0334 C.2 1 DOCC -0.1790 5 C3 -8.8700 -4.2854 15.7494 C.2 1 DOCC -0.1500 6 C4 -7.8649 -4.8518 13.6295 C.2 1 DOCC -0.1500 7 H1 -8.8683 -4.3199 16.8356 H 1 DOCC 0.1500 8 H2 -7.0758 -5.3300 13.0553 H 1 DOCC 0.1500 9 C4B -9.9032 -3.6156 15.0805 C.2 1 DOCC -0.1500 10 C3B -8.8980 -4.1820 12.9607 C.2 1 DOCC -0.1500 11 C2B -9.9319 -3.5544 13.6767 C.2 1 DOCC -0.1790 12 H2B -10.6923 -3.1374 15.6548 H 1 DOCC 0.1500 13 H1B -8.8998 -4.1475 11.8745 H 1 DOCC 0.1500 14 C1B -11.0387 -2.8368 12.9601 C.2 1 DOCC 0.6790 15 S1B -10.7989 -1.1895 12.6337 S.2 1 DOCC -0.7500 16 S2B -12.4087 -3.7513 12.5549 S.3 1 DOCC -0.7500 @BOND 1 1 3 2 2 2 3 1 3 3 4 1 4 4 6 1 5 4 5 2 6 5 9 1 7 5 7 1 8 6 10 2 9 6 8 1 10 9 12 1 11 9 11 2 12 10 13 1 13 10 11 1 14 11 14 1 15 14 16 1 16 14 15 2 @SUBSTRUCTURE 1 DOCC 1 @COMMENT COMMENT DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C @MOLECULE DOCFIK 21 22 1 0 0 SMALL USER_CHARGES @ATOM 1 S10 -9.3311 -5.0839 13.0024 S.3 1 UNCH 0.1400 2 N1 -10.3006 -4.2835 14.0865 N.2 1 UNCH -0.5200 3 C1 -11.5157 -3.9450 13.7722 C.2 1 UNCH 0.7440 4 CL1 -12.2533 -4.2739 12.2365 CL 1 UNCH -0.2090 5 S1 -11.7727 -2.8398 16.3069 S.3 1 UNCH 0.1807 6 N2 -13.2103 -2.1131 16.7562 N.2 1 UNCH -0.5095 7 C3 -14.0256 -2.2200 15.7046 C.2 1 UNCH 0.5350 8 N4 -13.5873 -2.8488 14.5428 N.2 1 UNCH -0.5653 9 C5 -12.3420 -3.2457 14.7389 C.2 1 UNCH 0.2931 10 C6 -15.3564 -1.6825 15.7801 C.1 1 UNCH 0.5381 11 N7 -16.4348 -1.2505 15.8325 N.1 1 UNCH -0.5571 12 N1_ -7.9957 -5.2043 13.9811 N.2 1 UNCH -0.5200 13 C1_ -6.9107 -5.7847 13.5617 C.2 1 UNCH 0.7440 14 CL1_ -6.7256 -6.4823 11.9838 CL 1 UNCH -0.2090 15 S1_ -5.7657 -5.2397 16.0323 S.3 1 UNCH 0.1807 16 N2_ -4.1931 -5.7155 16.3440 N.2 1 UNCH -0.5095 17 C3_ -3.7611 -6.3208 15.2354 C.2 1 UNCH 0.5350 18 N4_ -4.6012 -6.4388 14.1320 N.2 1 UNCH -0.5653 19 C5_ -5.7574 -5.8763 14.4379 C.2 1 UNCH 0.2931 20 C6_ -2.4251 -6.8487 15.1890 C.1 1 UNCH 0.5381 21 N7_ -1.3456 -7.2787 15.1428 N.1 1 UNCH -0.5571 @BOND 1 1 2 1 2 1 12 1 3 2 3 2 4 3 4 1 5 3 9 1 6 5 6 1 7 5 9 1 8 6 7 2 9 7 8 am 10 7 10 1 11 8 9 2 12 10 11 3 13 12 13 2 14 13 14 1 15 13 19 1 16 15 16 1 17 15 19 1 18 16 17 2 19 17 18 am 20 17 20 1 21 18 19 2 22 20 21 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA @MOLECULE DOCWUN 26 26 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.3800 -2.9899 15.5356 O.2 1 DOCW -0.5700 2 O2 -5.4872 -2.2628 15.1728 O.3 1 DOCW -0.3370 3 O3 -8.1167 -7.3530 14.6794 O.3 1 DOCW -0.3370 4 N1 -8.8464 -4.7463 14.1000 N.3 1 DOCW -0.2290 5 N2 -6.2632 -3.2309 14.5236 N.2 1 DOCW -0.5130 6 N3 -7.2538 -6.3260 15.0741 N.2 1 DOCW -0.5130 7 C1 -11.4152 -1.9211 13.9710 C.3 1 DOCW 0.1382 8 C2 -9.5598 -3.6038 14.4832 C.2 1 DOCW 0.6156 9 C3 -10.6786 -3.1621 13.5790 C.2 1 DOCW -0.1238 10 C4 -10.9736 -3.8901 12.4921 C.2 1 DOCW -0.1500 11 C5 -10.2186 -5.0667 12.1688 C.2 1 DOCW -0.1500 12 C6 -9.2015 -5.4448 12.9498 C.2 1 DOCW -0.0410 13 C7 -7.7161 -5.1298 14.8332 C.2 1 DOCW 0.5100 14 C8 -6.8752 -3.9926 15.3852 C.2 1 DOCW 0.3890 15 C9 -6.7738 -3.8960 16.8813 C.3 1 DOCW 0.0610 16 H1 -5.1145 -1.7564 14.4274 H 1 DOCW 0.4000 17 H2 -7.6444 -8.1514 14.9828 H 1 DOCW 0.4000 18 H3 -11.8889 -2.0474 14.9500 H 1 DOCW 0.0000 19 H4 -12.2025 -1.6715 13.2517 H 1 DOCW 0.0000 20 H5 -10.7303 -1.0683 14.0210 H 1 DOCW 0.0000 21 H6 -11.7786 -3.6052 11.8213 H 1 DOCW 0.1500 22 H7 -10.4675 -5.6171 11.2671 H 1 DOCW 0.1500 23 H8 -8.5915 -6.2990 12.6741 H 1 DOCW 0.1500 24 H9 -5.7940 -4.2619 17.1997 H 1 DOCW 0.0000 25 H10 -7.5512 -4.4985 17.3591 H 1 DOCW 0.0000 26 H11 -6.8966 -2.8583 17.2028 H 1 DOCW 0.0000 @BOND 1 1 8 2 2 2 16 1 3 2 5 1 4 3 17 1 5 3 6 1 6 4 13 am 7 4 12 1 8 4 8 am 9 5 14 2 10 6 13 2 11 7 20 1 12 7 19 1 13 7 18 1 14 7 9 1 15 8 9 1 16 9 10 2 17 10 21 1 18 10 11 1 19 11 22 1 20 11 12 2 21 12 23 1 22 13 14 1 23 14 15 1 24 15 26 1 25 15 25 1 26 15 24 1 @SUBSTRUCTURE 1 DOCW 1 @COMMENT COMMENT 1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO @MOLECULE DODNOZ 31 30 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.7859 -4.1945 14.8973 N.3 1 UNCH -0.4140 2 S1 -7.6960 -4.5719 13.7013 S.1 1 UNCH 1.3328 3 O1 -6.8172 -3.4355 13.4959 O.2 1 UNCH -0.6500 4 O2 -7.1269 -5.8746 13.9801 O.2 1 UNCH -0.6500 5 C1 -8.6272 -4.6953 12.1703 C.3 1 UNCH 0.1052 6 C2 -9.5981 -3.5533 11.9578 C.3 1 UNCH 0.0000 7 S2 -8.1989 -3.2999 16.1802 S.1 1 UNCH 1.3328 8 O3 -9.1659 -3.2709 17.2600 O.2 1 UNCH -0.6500 9 O4 -6.8555 -3.7422 16.4917 O.2 1 UNCH -0.6500 10 C3 -8.1165 -1.6198 15.5591 C.3 1 UNCH 0.1052 11 C4 -9.4590 -1.1024 15.0844 C.3 1 UNCH 0.0000 12 S3 -9.9843 -5.2981 15.2404 S.1 1 UNCH 1.3328 13 O5 -11.1286 -4.5787 15.7636 O.2 1 UNCH -0.6500 14 O6 -10.2055 -6.1388 14.0801 O.2 1 UNCH -0.6500 15 C7 -9.2914 -6.3456 16.5319 C.3 1 UNCH 0.1052 16 C8 -10.2390 -7.4807 16.8754 C.3 1 UNCH 0.0000 17 H11 -9.1198 -5.6656 12.1095 H 1 UNCH 0.0000 18 H12 -7.8757 -4.6828 11.3718 H 1 UNCH 0.0000 19 H21 -10.0652 -3.6346 10.9714 H 1 UNCH 0.0000 20 H22 -10.3962 -3.5581 12.7049 H 1 UNCH 0.0000 21 H23 -9.0888 -2.5861 12.0120 H 1 UNCH 0.0000 22 H31 -7.3633 -1.5490 14.7757 H 1 UNCH 0.0000 23 H32 -7.7646 -1.0092 16.3983 H 1 UNCH 0.0000 24 H41 -9.8462 -1.6949 14.2525 H 1 UNCH 0.0000 25 H42 -9.3668 -0.0654 14.7475 H 1 UNCH 0.0000 26 H43 -10.2017 -1.1319 15.8878 H 1 UNCH 0.0000 27 H71 -9.1104 -5.7454 17.4239 H 1 UNCH 0.0000 28 H72 -8.3448 -6.7493 16.1653 H 1 UNCH 0.0000 29 H81 -11.2028 -7.0964 17.2243 H 1 UNCH 0.0000 30 H82 -9.8126 -8.1051 17.6665 H 1 UNCH 0.0000 31 H83 -10.4273 -8.1166 16.0047 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 2 3 2 5 2 4 2 6 2 5 1 7 5 6 1 8 5 17 1 9 5 18 1 10 6 19 1 11 6 20 1 12 6 21 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 24 1 20 11 25 1 21 11 26 1 22 12 13 2 23 12 14 2 24 12 15 1 25 15 16 1 26 15 27 1 27 15 28 1 28 16 29 1 29 16 30 1 30 16 31 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT TRIS(ETHYLSULFONYL)-AMINE @MOLECULE DODNUF 22 21 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.3253 -3.7397 15.1080 N.3 1 UNCH -0.6960 2 S1 -7.1081 -3.3333 14.0987 S.1 1 UNCH 1.3328 3 O11 -7.6245 -2.4271 13.0974 O.2 1 UNCH -0.6500 4 O12 -6.0207 -2.9160 14.9607 O.2 1 UNCH -0.6500 5 C11 -6.6163 -4.8626 13.3040 C.3 1 UNCH 0.1052 6 C12 -6.3471 -5.9830 14.2874 C.3 1 UNCH 0.0000 7 S2 -9.8298 -4.1751 14.6388 S.1 1 UNCH 1.3328 8 O21 -9.7285 -5.0167 13.4684 O.2 1 UNCH -0.6500 9 O22 -10.4676 -4.6674 15.8427 O.2 1 UNCH -0.6500 10 C21 -10.6059 -2.6210 14.1968 C.3 1 UNCH 0.1052 11 C22 -12.0830 -2.8097 13.9077 C.3 1 UNCH 0.0000 12 H1 -8.1121 -3.8029 16.0956 H 1 UNCH 0.4200 13 H111 -5.7052 -4.6315 12.7417 H 1 UNCH 0.0000 14 H112 -7.3869 -5.1414 12.5822 H 1 UNCH 0.0000 15 H121 -5.5831 -5.6952 15.0164 H 1 UNCH 0.0000 16 H122 -5.9937 -6.8733 13.7580 H 1 UNCH 0.0000 17 H123 -7.2507 -6.2577 14.8397 H 1 UNCH 0.0000 18 H211 -10.1063 -2.2260 13.3106 H 1 UNCH 0.0000 19 H212 -10.4692 -1.9332 15.0363 H 1 UNCH 0.0000 20 H221 -12.5411 -1.8556 13.6300 H 1 UNCH 0.0000 21 H222 -12.6108 -3.1989 14.7842 H 1 UNCH 0.0000 22 H223 -12.2355 -3.5157 13.0850 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 12 1 4 2 3 2 5 2 4 2 6 2 5 1 7 5 6 1 8 5 13 1 9 5 14 1 10 6 15 1 11 6 16 1 12 6 17 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 1 17 10 18 1 18 10 19 1 19 11 20 1 20 11 21 1 21 11 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT BIS(ETHYLSULFONYL)-AMINE @MOLECULE DOJPAT 21 23 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -10.9056 -4.4764 14.3929 S.1 1 UNCH 1.0896 2 O1 -12.0201 -5.1197 15.0551 O.2 1 UNCH -0.6500 3 O2 -11.0866 -3.6160 13.2415 O.2 1 UNCH -0.6500 4 C1 -9.6809 -5.6996 13.9933 C.3 1 UNCH 0.1052 5 C2 -8.3348 -5.0341 14.2411 C.3 1 UNCH 0.0000 6 C3 -7.8353 -4.0969 13.1189 C.3 1 UNCH 0.1380 7 C4 -6.3488 -3.8222 13.1509 C.2 1 UNCH -0.2880 8 C5 -6.4785 -2.7578 13.9667 C.2 1 UNCH -0.2880 9 C6 -7.9829 -2.8850 14.0478 C.3 1 UNCH 0.1380 10 C7 -8.4849 -3.8019 15.1855 C.3 1 UNCH 0.0000 11 C8 -9.9361 -3.6042 15.5992 C.3 1 UNCH 0.1052 12 H11 -9.8144 -6.0373 12.9633 H 1 UNCH 0.0000 13 H12 -9.8270 -6.5395 14.6792 H 1 UNCH 0.0000 14 H2 -7.5835 -5.7647 14.5669 H 1 UNCH 0.0000 15 H3 -8.3665 -4.0633 12.1659 H 1 UNCH 0.0000 16 H4 -5.5006 -4.3076 12.6764 H 1 UNCH 0.1500 17 H5 -5.7750 -2.0544 14.4034 H 1 UNCH 0.1500 18 H6 -8.6103 -2.0624 13.6995 H 1 UNCH 0.0000 19 H7 -7.8206 -3.8179 16.0590 H 1 UNCH 0.0000 20 H81 -10.1273 -4.0742 16.5687 H 1 UNCH 0.0000 21 H82 -10.2386 -2.5554 15.6320 H 1 UNCH 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 11 1 5 4 5 1 6 4 12 1 7 4 13 1 8 5 6 1 9 5 10 1 10 5 14 1 11 6 7 1 12 6 9 1 13 6 15 1 14 7 8 2 15 7 16 1 16 8 9 1 17 8 17 1 18 9 10 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 20 1 23 11 21 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE @MOLECULE DONFOB 28 27 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -6.0824 -2.2909 13.8721 S.1 1 CHGB 1.5680 2 S2 -11.5200 -6.2731 13.4146 S.1 1 CHGB 1.5680 3 S3 -6.2397 -3.0375 15.8205 S.3 1 CHGB -0.3480 4 S4 -10.9981 -5.3509 15.2394 S.3 1 CHGB -0.3480 5 N1 -7.1111 -5.5299 14.0289 N.3 1 CHGB -0.9590 6 O1 -5.7527 -3.5362 13.1780 O.2 1 CHGB -0.8167 7 O2 -7.4260 -1.7964 13.6306 O.2 1 CHGB -0.8167 8 O3 -5.0150 -1.3136 13.9747 O.3 1 CHGB -0.8167 9 O4 -10.4677 -5.7810 12.5325 O.2 1 CHGB -0.8167 10 O5 -11.4036 -7.6857 13.7559 O.2 1 CHGB -0.8167 11 O6 -12.8617 -5.7755 13.1638 O.3 1 CHGB -0.8167 12 C1 -7.4760 -6.0904 12.6753 C.3 1 CHGB 0.5030 13 C2 -6.3272 -6.4778 14.8559 C.3 1 CHGB 0.5030 14 C3 -8.3011 -4.8190 14.6905 C.3 1 CHGB 0.5030 15 C4 -9.2656 -5.8711 15.2972 C.3 1 CHGB 0.2300 16 C5 -7.8929 -3.7961 15.7986 C.3 1 CHGB 0.2300 17 H1 -6.5492 -6.4126 12.1914 H 1 CHGB 0.0000 18 H2 -8.1408 -6.9454 12.8096 H 1 CHGB 0.0000 19 H3 -7.9334 -5.2971 12.0795 H 1 CHGB 0.0000 20 H4 -6.9050 -7.3951 14.9945 H 1 CHGB 0.0000 21 H5 -5.3939 -6.6966 14.3297 H 1 CHGB 0.0000 22 H6 -6.1062 -6.0209 15.8219 H 1 CHGB 0.0000 23 H7 -8.7754 -4.2556 13.8788 H 1 CHGB 0.0000 24 H8 -9.0154 -6.0744 16.3442 H 1 CHGB 0.0000 25 H9 -9.1795 -6.8376 14.7948 H 1 CHGB 0.0000 26 H10 -8.6331 -2.9872 15.8112 H 1 CHGB 0.0000 27 H11 -7.9726 -4.2713 16.7826 H 1 CHGB 0.0000 28 H12 -6.4569 -4.7612 13.7428 H 1 CHGB 0.4500 @BOND 1 1 3 1 2 1 6 2 3 1 7 2 4 1 8 1 5 2 4 1 6 2 9 2 7 2 10 2 8 2 11 1 9 3 16 1 10 4 15 1 11 5 12 1 12 5 13 1 13 5 14 1 14 5 28 1 15 12 17 1 16 12 18 1 17 12 19 1 18 13 20 1 19 13 21 1 20 13 22 1 21 14 15 1 22 14 16 1 23 14 23 1 24 15 24 1 25 15 25 1 26 16 26 1 27 16 27 1 @SUBSTRUCTURE 1 CHGB 1 @COMMENT COMMENT SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M @MOLECULE DOSNOO 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -8.5380 -3.5722 14.6926 N.3 1 DOPD -0.6813 2 S2 -9.4863 -4.0361 15.9910 S.1 1 DOPD 1.3390 3 C3 -8.2312 -5.2937 15.9854 C.3 1 DOPD 0.0990 4 H31 -8.6086 -6.3012 16.1733 H 1 DOPD 0.0000 5 H32 -7.4043 -5.0637 16.6636 H 1 DOPD 0.0000 6 C4 -7.9839 -4.9389 14.5071 C.3 1 DOPD 0.3070 7 H41 -8.5623 -5.5441 13.7985 H 1 DOPD 0.0000 8 H42 -6.9324 -4.9455 14.2066 H 1 DOPD 0.0000 9 C5 -9.0196 -2.8489 13.6067 C.2 1 DOPD 0.8663 10 O6 -10.0824 -2.2501 13.5867 O.2 1 DOPD -0.5700 11 N7 -8.1637 -2.7861 12.5545 N.3 1 DOPD -0.8000 12 H71 -7.1834 -2.9339 12.7341 H 1 DOPD 0.3700 13 H72 -8.4114 -2.0958 11.8579 H 1 DOPD 0.3700 14 O8 -10.7484 -4.5942 15.5690 O.2 1 DOPD -0.6500 15 O9 -9.3098 -3.1340 17.1031 O.2 1 DOPD -0.6500 @BOND 1 1 2 1 2 1 6 1 3 1 9 am 4 2 3 1 5 2 14 2 6 2 15 2 7 3 4 1 8 3 5 1 9 3 6 1 10 6 7 1 11 6 8 1 12 9 10 2 13 9 11 am 14 11 12 1 15 11 13 1 @SUBSTRUCTURE 1 DOPD 1 @COMMENT COMMENT 2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE @MOLECULE DOTNIJ 18 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.4404 -6.9646 12.4226 S.2 1 UNCH -0.3800 2 N1 -8.8865 -4.2357 12.6311 N.3 1 UNCH -0.2370 3 C1 -9.0185 -5.4276 11.9066 C.2 1 UNCH 0.3800 4 C2 -8.8854 -4.2349 14.0658 C.2 1 UNCH 0.1170 5 C3 -7.9930 -5.0472 14.7805 C.2 1 UNCH -0.1500 6 C4 -7.9924 -5.0454 16.1778 C.2 1 UNCH -0.1500 7 C5 -8.8832 -4.2333 16.8755 C.2 1 UNCH -0.1500 8 H1 -8.8413 -5.2705 10.8282 H 1 UNCH 0.0600 9 H3 -7.2710 -5.6733 14.2624 H 1 UNCH 0.1500 10 H4 -7.2934 -5.6769 16.7204 H 1 UNCH 0.1500 11 H5 -8.8823 -4.2327 17.9626 H 1 UNCH 0.1500 12 C1C -8.7557 -3.0445 11.9050 C.2 1 UNCH 0.3800 13 C3C -9.7767 -3.4218 14.7810 C.2 1 UNCH -0.1500 14 C4C -9.7751 -3.4219 16.1783 C.2 1 UNCH -0.1500 15 S1C -8.3330 -1.5070 12.4187 S.2 1 UNCH -0.3800 16 H1C -8.9346 -3.2029 10.8271 H 1 UNCH 0.0600 17 H3C -10.4995 -2.7961 14.2633 H 1 UNCH 0.1500 18 H4C -10.4733 -2.7898 16.7213 H 1 UNCH 0.1500 @BOND 1 1 3 2 2 2 3 1 3 2 4 1 4 2 12 1 5 3 8 1 6 4 5 2 7 4 13 1 8 5 6 1 9 5 9 1 10 6 7 2 11 6 10 1 12 7 11 1 13 7 14 1 14 12 15 2 15 12 16 1 16 13 14 2 17 13 17 1 18 14 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) @MOLECULE DOTVEN 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -9.5760 -5.8117 14.3715 S.1 1 DOTV 1.6260 2 N2 -8.2023 -5.4386 13.5408 N.3 1 DOTV -0.7943 3 C3 -7.9735 -4.1475 13.0840 C.2 1 DOTV 0.7453 4 C4 -8.9809 -3.1077 13.4826 C.3 1 DOTV 0.1220 5 C5 -9.5936 -3.3512 14.8453 C.2 1 DOTV 0.4390 6 N6 -9.8845 -4.5283 15.3015 N.2 1 DOTV -0.6380 7 O11 -10.6181 -5.9248 13.3758 O.2 1 DOTV -0.6500 8 O12 -9.2301 -6.9378 15.2078 O.2 1 DOTV -0.6500 9 O7 -7.0216 -3.9083 12.3543 O.2 1 DOTV -0.5700 10 N8 -9.8845 -2.2593 15.6224 N.3 1 DOTV -0.8500 11 H1 -10.1108 -2.4699 16.5909 H 1 DOTV 0.4000 12 H3 -8.4907 -2.1284 13.4722 H 1 DOTV 0.0000 13 H4 -7.6329 -6.2128 13.2200 H 1 DOTV 0.4200 14 H5 -9.3722 -1.3943 15.4903 H 1 DOTV 0.4000 15 H2 -9.7849 -3.0977 12.7389 H 1 DOTV 0.0000 @BOND 1 1 8 2 2 1 7 2 3 1 6 1 4 1 2 1 5 2 13 1 6 2 3 am 7 3 9 2 8 3 4 1 9 4 15 1 10 4 12 1 11 4 5 1 12 5 10 am 13 5 6 2 14 10 14 1 15 10 11 1 @SUBSTRUCTURE 1 DOTV 1 @COMMENT COMMENT 5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE @MOLECULE DOTWOY 29 30 1 0 0 SMALL USER_CHARGES @ATOM 1 CL1 1.4544 1.5583 9.1804 CL 1 UNCH -0.2273 2 CL2 1.6262 2.7571 11.8467 CL 1 UNCH -0.2273 3 C1 0.4461 4.2033 9.6717 C.3 1 UNCH 0.0320 4 C2 1.3306 3.0459 10.1275 C.3 1 UNCH 0.4546 5 C3 1.9700 4.2643 9.5355 C.3 1 UNCH -0.2000 6 C4 -0.1693 5.0512 10.7303 C.2 1 UNCH 0.7200 7 C1_ -0.3653 4.1156 8.3763 C.2 1 UNCH -0.0320 8 C2_ -1.4060 3.1821 8.2236 C.2 1 UNCH -0.1500 9 C3_ -2.1644 3.1059 7.0479 C.2 1 UNCH -0.1500 10 C4_ -1.9069 3.9760 5.9926 C.2 1 UNCH 0.0825 11 C5_ -0.8926 4.9224 6.1300 C.2 1 UNCH -0.1500 12 C6_ -0.1369 4.9946 7.3045 C.2 1 UNCH -0.1500 13 C7_ -3.5965 3.0467 4.5930 C.3 1 UNCH 0.2800 14 C8_ -4.1689 3.2583 3.2029 C.3 1 UNCH 0.0000 15 O1 0.2078 6.1768 11.0132 O.2 1 UNCH -0.5700 16 O2 -1.2122 4.4697 11.3569 O.3 1 UNCH -0.6500 17 O4_ -2.5660 4.0120 4.7960 O.3 1 UNCH -0.3625 18 H2 -1.5084 5.1429 12.0048 H 1 UNCH 0.5000 19 H31 2.4162 4.1780 8.5515 H 1 UNCH 0.1000 20 H32 2.5139 4.9371 10.1899 H 1 UNCH 0.1000 21 H2_ -1.6373 2.4957 9.0376 H 1 UNCH 0.1500 22 H3_ -2.9478 2.3573 6.9961 H 1 UNCH 0.1500 23 H5_ -0.6889 5.6143 5.3159 H 1 UNCH 0.1500 24 H6_ 0.6374 5.7560 7.3793 H 1 UNCH 0.1500 25 H71 -3.1870 2.0321 4.6606 H 1 UNCH 0.0000 26 H72 -4.3942 3.1814 5.3325 H 1 UNCH 0.0000 27 H81 -4.9672 2.5400 2.9964 H 1 UNCH 0.0000 28 H82 -3.3879 3.1472 2.4434 H 1 UNCH 0.0000 29 H83 -4.5702 4.2721 3.1014 H 1 UNCH 0.0000 @BOND 1 1 4 1 2 2 4 1 3 3 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 5 1 8 5 19 1 9 5 20 1 10 6 15 2 11 6 16 1 12 7 8 2 13 7 12 1 14 8 9 1 15 8 21 1 16 9 10 2 17 9 22 1 18 10 11 1 19 10 17 1 20 11 12 2 21 11 23 1 22 12 24 1 23 13 14 1 24 13 17 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 16 18 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT (-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL @MOLECULE DOWDEY 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -10.2513 -3.9545 12.4681 O.3 1 UNCH -0.3000 2 C1 -9.5337 -2.9463 12.9851 C.2 1 UNCH 0.6500 3 N1 -8.9537 -2.9481 14.1331 N.2 1 UNCH -0.6210 4 C2 -9.0474 -4.0782 14.9032 C.2 1 UNCH 0.2720 5 C3 -9.7301 -5.1620 14.4970 C.2 1 UNCH 0.0794 6 C4 -10.3790 -5.0900 13.1876 C.2 1 UNCH 0.7056 7 N2 -9.4937 -1.8815 12.1509 N.3 1 UNCH -0.8500 8 S1 -8.2515 -4.1053 16.4843 S.3 1 UNCH -0.3310 9 C5 -7.3052 -2.5665 16.4433 C.3 1 UNCH 0.2300 10 C6 -9.8717 -6.3640 15.2398 C.1 1 UNCH 0.4921 11 N3 -9.9836 -7.3436 15.8533 N.1 1 UNCH -0.5571 12 O2 -11.0323 -6.0296 12.7439 O.2 1 UNCH -0.5700 13 H1 -9.2429 -1.0075 12.5977 H 1 UNCH 0.4000 14 H2 -10.2515 -1.8143 11.4824 H 1 UNCH 0.4000 15 H3 -6.7300 -2.4777 17.3691 H 1 UNCH 0.0000 16 H4 -6.6046 -2.5633 15.6036 H 1 UNCH 0.0000 17 H5 -7.9710 -1.7020 16.3710 H 1 UNCH 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 2 4 2 7 am 5 3 4 1 6 4 5 2 7 4 8 1 8 5 6 1 9 5 10 1 10 6 12 2 11 7 13 1 12 7 14 1 13 8 9 1 14 9 15 1 15 9 16 1 16 9 17 1 17 10 11 3 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE @MOLECULE DOXXAP 17 16 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 -8.3630 -1.6799 13.8143 C.2 1 DOXX 0.9060 2 C2 -8.3821 -3.1672 14.2295 C.3 1 DOXX 0.3970 3 C3 -9.2878 -3.8215 13.1972 C.3 1 DOXX 0.0990 4 N1 -8.9667 -3.2975 15.6277 N.3 1 DOXX -0.8530 5 N2 -9.2937 -5.2604 13.4936 N.2 1 DOXX 0.7410 6 N3 -8.8512 -6.0191 12.5693 N.2 1 DOXX -0.2700 7 O1 -9.0397 -0.9886 14.6399 O.2 1 DOXX -0.9000 8 O2 -7.7173 -1.3891 12.7855 O.3 1 DOXX -0.9000 9 O3 -9.7207 -5.6179 14.6509 O.3 1 DOXX -0.6330 10 O4 -8.8940 -7.3550 13.0046 O.3 1 DOXX -0.3370 11 H1 -7.3789 -3.6031 14.2636 H 1 DOXX 0.0000 12 H2 -8.9306 -3.6701 12.1721 H 1 DOXX 0.0000 13 H3 -10.3244 -3.4701 13.2590 H 1 DOXX 0.0000 14 H4 -9.5668 -2.4462 15.7077 H 1 DOXX 0.4500 15 H5 -9.5059 -4.1688 15.7568 H 1 DOXX 0.4500 16 H6 -8.2476 -3.1790 16.3434 H 1 DOXX 0.4500 17 H7 -8.5836 -7.8441 12.2212 H 1 DOXX 0.4000 @BOND 1 1 8 1 2 1 7 2 3 1 2 1 4 2 11 1 5 2 4 1 6 2 3 1 7 3 13 1 8 3 12 1 9 3 5 1 10 4 16 1 11 4 15 1 12 4 14 1 13 5 9 1 14 5 6 2 15 6 10 1 16 10 17 1 @SUBSTRUCTURE 1 DOXX 1 @COMMENT COMMENT L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI @MOLECULE DOXZOF 17 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -11.3080 -2.5705 12.8477 O.3 1 DOXZ -0.3370 2 N1 -11.6141 -3.6821 13.6403 N.2 1 DOXZ -0.5130 3 C1 -10.5468 -4.1521 14.1792 C.2 1 DOXZ 0.3108 4 C2 -10.3125 -5.3429 15.1239 C.3 1 DOXZ 0.1610 5 C21 -8.8714 -4.8977 15.0309 C.2 1 DOXZ -0.1080 6 C3 -7.5813 -5.1373 15.4326 C.2 1 DOXZ -0.1500 7 C4 -6.5912 -4.2724 14.9440 C.2 1 DOXZ -0.1500 8 C5 -6.9133 -3.2020 14.0757 C.2 1 DOXZ -0.1500 9 C6 -8.2323 -2.9751 13.6788 C.2 1 DOXZ -0.1500 10 C61 -9.1562 -3.8482 14.1849 C.2 1 DOXZ 0.0862 11 H1 -12.1841 -2.3145 12.5041 H 1 DOXZ 0.4000 12 H2 -10.7988 -5.2408 16.0982 H 1 DOXZ 0.0000 13 H2_ -10.5583 -6.3142 14.6855 H 1 DOXZ 0.0000 14 H3 -7.3343 -5.9570 16.0975 H 1 DOXZ 0.1500 15 H4 -5.5539 -4.4251 15.2366 H 1 DOXZ 0.1500 16 H5 -6.1211 -2.5495 13.7148 H 1 DOXZ 0.1500 17 H6 -8.5105 -2.1659 13.0165 H 1 DOXZ 0.1500 @BOND 1 1 11 1 2 1 2 1 3 2 3 2 4 3 10 1 5 3 4 1 6 4 13 1 7 4 12 1 8 4 5 1 9 5 10 1 10 5 6 2 11 6 14 1 12 6 7 1 13 7 15 1 14 7 8 2 15 8 16 1 16 8 9 1 17 9 17 1 18 9 10 2 @SUBSTRUCTURE 1 DOXZ 1 @COMMENT COMMENT 2H-BENZOCYCLOBUTEN-1-ONE OXIME @MOLECULE DOZFON 20 19 1 0 0 SMALL USER_CHARGES @ATOM 1 F1 1.7772 -3.1159 3.3637 F 1 DOZF -0.3400 2 F2 1.8911 -3.9775 1.3355 F 1 DOZF -0.3400 3 O1 0.4038 -1.6630 0.4454 O.2 1 DOZF -0.5700 4 O2 4.0727 -2.6737 1.1658 O.3 1 DOZF -0.5200 5 O3 3.3481 -1.0670 2.4863 O.2 1 DOZF -0.5200 6 N1 0.4308 -0.9015 2.5921 N.3 1 DOZF -0.1830 7 N2 -0.3399 0.2227 2.1088 N.3 1 DOZF -0.7030 8 N3 3.2116 -2.1493 1.8815 N.2 1 DOZF 0.7998 9 C1 0.8505 -1.7912 1.5876 C.2 1 DOZF 0.5690 10 C2 1.8693 -2.8202 2.0368 C.3 1 DOZF 0.9812 11 C3 -1.6035 0.2824 2.9078 C.3 1 DOZF 0.5030 12 C4 0.5180 1.4509 2.1740 C.3 1 DOZF 0.5030 13 H2 -0.5793 0.0317 1.1096 H 1 DOZF 0.4500 14 H31 -2.2011 1.1122 2.5217 H 1 DOZF 0.0000 15 H32 -2.1414 -0.6600 2.7705 H 1 DOZF 0.0000 16 H33 -1.3516 0.4444 3.9598 H 1 DOZF 0.0000 17 H41 0.7979 1.6336 3.2154 H 1 DOZF 0.0000 18 H42 1.4006 1.2865 1.5497 H 1 DOZF 0.0000 19 H43 -0.0682 2.2846 1.7794 H 1 DOZF 0.0000 20 H1 0.9802 -0.7827 3.4517 H 1 DOZF 0.3700 @BOND 1 1 10 1 2 2 10 1 3 3 9 2 4 4 8 1 5 5 8 2 6 6 20 1 7 6 9 am 8 6 7 1 9 7 13 1 10 7 12 1 11 7 11 1 12 8 10 1 13 9 10 1 14 11 16 1 15 11 15 1 16 11 14 1 17 12 19 1 18 12 18 1 19 12 17 1 @SUBSTRUCTURE 1 DOZF 1 @COMMENT COMMENT 1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE @MOLECULE DOZNIP 15 15 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -9.2537 -3.7309 18.2863 O.3 1 DOZN -0.5200 2 O2 -10.6238 -5.3475 17.6690 O.2 1 DOZN -0.5200 3 O3 -7.0207 -3.7908 11.0881 O.3 1 DOZN -0.5200 4 O4 -8.1822 -5.6346 11.4348 O.2 1 DOZN -0.5200 5 N1 -9.6381 -4.6157 17.5140 N.2 1 DOZN 1.0440 6 N2 -8.8041 -5.0096 16.5452 N.3 1 DOZN -0.5000 7 N3 -9.1960 -2.8587 15.3794 N.2 1 DOZN -0.6500 8 N4 -9.2745 -2.5459 14.0549 N.2 1 DOZN -0.6500 9 N5 -8.8105 -4.6775 14.2226 N.3 1 DOZN -0.9667 10 N6 -8.9844 -3.6519 11.9887 N.3 1 DOZN -0.5000 11 N7 -7.9824 -4.4197 11.5462 N.2 1 DOZN 1.0440 12 C1 -8.9449 -4.1786 15.4598 C.2 1 DOZN 0.7293 13 C2 -8.9967 -3.6687 13.3637 C.2 1 DOZN 0.7293 14 H1 -8.9391 -2.6898 11.6984 H 1 DOZN 0.4000 15 H2 -8.9286 -5.9543 16.2262 H 1 DOZN 0.4000 @BOND 1 1 5 1 2 2 5 2 3 3 11 1 4 4 11 2 5 5 6 1 6 6 15 1 7 6 12 am 8 7 12 2 9 7 8 1 10 8 13 2 11 9 13 am 12 9 12 am 13 10 14 1 14 10 13 am 15 10 11 1 @SUBSTRUCTURE 1 DOZN 1 @COMMENT COMMENT POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE @MOLECULE DUBNET 22 24 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 -8.0655 -5.0607 12.1318 O.2 1 UNCH -0.5700 2 O2 -7.8453 -2.0336 15.4601 O.2 1 UNCH -0.5700 3 N1 -9.7494 -4.0248 13.3769 N.3 1 UNCH -0.3601 4 N2 -7.6932 -3.1408 13.4090 N.3 1 UNCH -0.4201 5 N3 -9.6791 -3.0593 14.4385 N.3 1 UNCH -0.3601 6 C1 -10.5603 -5.1368 13.9117 C.3 1 UNCH 0.4383 7 C2 -9.7681 -5.7783 15.0351 C.2 1 UNCH -0.2882 8 C3 -9.7023 -4.8745 16.0289 C.2 1 UNCH -0.2882 9 C4 -10.4518 -3.6447 15.5523 C.3 1 UNCH 0.4383 10 C5 -11.5675 -4.3489 14.7642 C.3 1 UNCH 0.0000 11 C6 -8.4599 -4.1526 12.8487 C.2 1 UNCH 0.6900 12 C7 -8.3493 -2.6318 14.5209 C.2 1 UNCH 0.6900 13 C8 -6.2649 -3.0782 13.2576 C.3 1 UNCH 0.3001 14 H1 -10.9596 -5.8042 13.1485 H 1 UNCH 0.0000 15 H2 -9.3019 -6.7507 15.0012 H 1 UNCH 0.1500 16 H3 -9.1720 -4.9655 16.9641 H 1 UNCH 0.1500 17 H4 -10.7501 -2.9250 16.3141 H 1 UNCH 0.0000 18 H51 -12.1716 -3.6523 14.1706 H 1 UNCH 0.0000 19 H52 -12.2253 -4.9762 15.3782 H 1 UNCH 0.0000 20 H81 -5.8089 -3.8290 13.9103 H 1 UNCH 0.0000 21 H82 -5.9912 -3.2935 12.2212 H 1 UNCH 0.0000 22 H83 -5.9035 -2.0877 13.5470 H 1 UNCH 0.0000 @BOND 1 1 11 2 2 2 12 2 3 3 5 1 4 3 6 1 5 3 11 am 6 4 11 am 7 4 12 am 8 4 13 1 9 5 9 1 10 5 12 am 11 6 7 1 12 6 10 1 13 6 14 1 14 7 8 2 15 7 15 1 16 8 9 1 17 8 16 1 18 9 10 1 19 9 17 1 20 10 18 1 21 10 19 1 22 13 20 1 23 13 21 1 24 13 22 1 @SUBSTRUCTURE 1 UNCH 1 @COMMENT COMMENT 5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P @MOLECULE DUDMUK 20 20 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 -1.7951 0.5043 9.4126 N.3 1 DUDM -0.4870 2 N2 -1.9618 0.6279 8.0621 N.2 1 DUDM -0.5030 3 C3 -2.6764 1.6455 7.6787 C.2 1 DUDM 0.6000 4 N4 -3.2441 2.6040 8.4909 N.2 1 DUDM -0.2110 5 N5 -2.8806 2.6807 9.6875 N.2 1 DUDM -0.2460 6 C6 -1.8423 1.7515 10.1918 C.3 1 DUDM 0.5160 7 C7 -0.7003 -0.3731 9.8110 C.3 1 DUDM 0.5500 8 C8 -2.9421 1.8434 6.2123 C.3 1 DUDM 0.0610 9 C9 -2.1778 1.5192 11.6679 C.3 1 DUDM 0.0000 10 O10 0.5172 0.1118 9.2772 O.3 1 DUDM -0.6800 11 H71 -0.5969 -0.4978 10.8914 H 1 DUDM 0.0000 12 H72 -0.8685 -1.3761 9.4021 H 1 DUDM 0.0000 13 H81 -2.5494 2.8151 5.8995 H 1 DUDM 0.0000 14 H82 -2.4632 1.0569 5.6228 H 1 DUDM 0.0000 15 H83 -4.0206 1.8203 6.0318 H 1 DUDM 0.0000 16 H91 -1.3786 0.9944 12.1985 H 1 DUDM 0.0000 17 H92 -2.3305 2.4754 12.1820 H 1 DUDM 0.0000 18 H93 -3.1032 0.9421 11.7771 H 1 DUDM 0.0000 19 H10 0.2421 0.3862 8.3822 H 1 DUDM 0.4000 20 H1 -0.8817 2.2776 10.1208 H 1 DUDM 0.0000 @BOND 1 1 7 1 2 1 6 1 3 1 2 1 4 2 3 2 5 3 8 1 6 3 4 am 7 4 5 2 8 5 6 1 9 6 20 1 10 6 9 1 11 7 12 1 12 7 11 1 13 7 10 1 14 8 15 1 15 8 14 1 16 8 13 1 17 9 18 1 18 9 17 1 19 9 16 1 20 10 19 1 @SUBSTRUCTURE 1 DUDM 1 @COMMENT COMMENT 1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE @MOLECULE DUGMUN 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O1 1.9699 1.9209 9.7283 O.3 1 DUGM -0.3370 2 N1 0.7055 2.0083 9.1299 N.2 1 DUGM -0.5130 3 N2 0.7594 -0.8600 11.0566 N.1 1 DUGM -0.5571 4 C1 -0.0836 1.0204 9.4482 C.2 1 DUGM 0.4688 5 C2 0.4160 -0.0070 10.3437 C.1 1 DUGM 0.4521 6 C3 -1.4703 0.9123 8.9272 C.2 1 DUGM 0.0862 7 C4 -1.9479 1.9085 8.0619 C.2 1 DUGM -0.1500 8 C5 -3.2463 1.8405 7.5520 C.2 1 DUGM -0.1500 9 C6 -4.0776 0.7787 7.9014 C.2 1 DUGM -0.1500 10 C7 -3.6135 -0.2161 8.7600 C.2 1 DUGM -0.1500 11 C8 -2.3148 -0.1530 9.2733 C.2 1 DUGM -0.1500 12 H1 2.4248 2.7175 9.3941 H 1 DUGM 0.4000 13 H4 -1.3150 2.7466 7.7762 H 1 DUGM 0.1500 14 H5 -3.6080 2.6170 6.8820 H 1 DUGM 0.1500 15 H6 -5.0887 0.7261 7.5041 H 1 DUGM 0.1500 16 H7 -4.2646 -1.0444 9.0314 H 1 DUGM 0.1500 17 H8 -1.9920 -0.9497 9.9400 H 1 DUGM 0.1500 @BOND 1 1 2 1 2 1 12 1 3 2 4 2 4 3 5 3 5 4 5 1 6 4 6 1 7 6 7 2 8 6 11 1 9 7 8 1 10 7 13 1 11 8 9 2 12 8 14 1 13 9 10 1 14 9 15 1 15 10 11 2 16 10 16 1 17 11 17 1 @SUBSTRUCTURE 1 DUGM 1 @COMMENT COMMENT HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C) @MOLECULE DUGWIL01 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.8688 0.1869 9.8981 S.1 1 UNCH 1.3328 2 S2 -0.7420 1.3169 7.2350 S.1 1 UNCH 1.3328 3 O1 0.4486 -0.3400 9.6168 O.2 1 UNCH -0.6500 4 O2 -1.8035 -0.6103 10.6688 O.2 1 UNCH -0.6500 5 O3 -0.0179 2.4421 7.7859 O.2 1 UNCH -0.6500 6 O4 -1.6515 1.5288 6.1239 O.2 1 UNCH -0.6500 7 N1 -1.6202 0.5981 8.4628 N.3 1 UNCH -0.6317 8 C1 -0.6771 1.7428 10.7515 C.3 1 UNCH 0.1052 9 C2 0.4144 0.0640 6.7097 C.3 1 UNCH 0.1052 10 C3 -3.0145 1.0619 8.5635 C.3 1 UNCH 0.3557 11 H1 -0.3241 1.5193 11.7615 H 1 UNCH 0.0000 12 H2 0.0637 2.3599 10.2461 H 1 UNCH 0.0000 13 H3 -1.6435 2.2452 10.8112 H 1 UNCH 0.0000 14 H4 0.7817 0.3521 5.7212 H 1 UNCH 0.0000 15 H5 1.2590 0.0160 7.3946 H 1 UNCH 0.0000 16 H6 -0.1060 -0.8924 6.6357 H 1 UNCH 0.0000 17 H7 -3.5341 0.6246 9.4205 H 1 UNCH 0.0000 18 H8 -3.0581 2.1509