From owner-chemistry@ccl.net Mon Sep 28 09:35:00 2009 From: "Esteban Gabriel Vega Hissi egvega^gmail.com" To: CCL Subject: CCL:G: Regarding NBO Results Message-Id: <-40366-090928093211-30710-j4/kCW3ZZPy7I9aAJqu87w-*-server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=0016364c75134210190474a352a5 Date: Mon, 28 Sep 2009 10:31:55 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega]~[gmail.com] --0016364c75134210190474a352a5 Content-Type: text/plain; charset=ISO-8859-1 Hi CCL readers, I'm nearly new in NBO analysis: I have applied it to small molecules and I have no problems, but when I tried the system I'm studying, bilirubin (79 atoms, delocalized structure, intramolecular hydrogen bonded), the Second Order Perturbation Theory Analysis gives strange (at least for me) results I can't understand. Briefly, focusing on Oxygens lone pairs(LP), the program outputs interactions between orbitals more than 10 angstroms far away with high (more than 400 kcal) energy values. I haven't seen them before so I'm confused. I paste here an xyz file of bilirubin and a tiny piece of NBO output fragment regarding O1 LPs (the full output reaches the 4M; atom numbering is the same in both xyz and NBO output). I used NBO 3.1 implemented in Gaussian03. The route of the calculation I requested was: # opt=(gdiis,z-matrix) b3lyp/6-31+g(d,p) pop=nbo scf=(maxcycle=800) No error was found. Thanks in advance for any answer! Biochemistry Esteban Gabriel Vega Hissi Universidad Nacional de San Luis - Argentina Cut Here for xyz file ----------------------- 79 rt0 O 5.160117 -2.028697 0.837139 C 4.920366 -0.833243 1.121158 N 3.989739 -0.079169 0.461200 C 3.935457 1.221964 0.968493 C 4.911934 1.271607 2.047385 C 5.512534 0.033239 2.162332 C 3.084030 2.217627 0.572857 C 2.026434 2.217524 -0.389638 N 1.609759 1.134166 -1.147347 C 0.550142 1.475165 -1.934906 C 0.242388 2.818677 -1.693104 C 1.179387 3.290429 -0.729280 C -0.028781 0.451438 -2.882255 C -0.597580 -0.776697 -2.212617 N -1.648631 -0.643612 -1.353978 C -2.056625 -1.881038 -0.881750 C -1.213646 -2.834661 -1.484812 C -0.287536 -2.137199 -2.313029 C -3.104010 -2.123309 0.062694 C -3.951404 -1.257357 0.697684 C -4.934568 -1.559640 1.747553 C -5.527436 -0.377532 2.142054 C -4.939468 0.696417 1.338103 N -4.014259 0.121069 0.507983 O -5.180334 1.926424 1.365472 H 3.598138 -0.435489 -0.409148 H 3.212039 3.162344 1.090563 H 2.016550 0.208048 -1.187381 H -0.812535 0.933230 -3.477056 H 0.746521 0.134944 -3.588691 H -2.051763 0.263712 -1.157362 H -3.221791 -3.168006 0.326340 H -3.619427 0.676940 -0.248844 C 5.146668 2.485762 2.894434 H 4.285456 2.692732 3.541598 H 6.020367 2.362870 3.537190 H 5.313727 3.375764 2.277678 C -6.541267 -0.097942 3.203128 H -6.531844 0.967680 3.447393 H -7.558775 -0.347989 2.874626 H -6.340325 -0.674094 4.113357 C -1.289803 -4.323410 -1.296448 H -0.616513 -4.679519 -0.505462 H -2.300261 -4.649770 -1.034138 H -1.014568 -4.849861 -2.216593 C 1.261923 4.685748 -0.178222 H 0.988585 5.425762 -0.938120 H 0.591347 4.837094 0.677999 H 2.274148 4.931906 0.155298 C 6.524088 -0.382199 3.118558 C 7.087588 -1.601829 3.201354 H 6.841102 0.381218 3.826776 H 7.838323 -1.805972 3.958385 H 6.812997 -2.403792 2.525839 C -5.139600 -2.907380 2.268888 C -6.206340 -3.353434 2.954690 H -4.339655 -3.617739 2.070689 H -6.247375 -4.382342 3.297737 H -7.065102 -2.730580 3.176311 C -0.833263 3.640568 -2.359367 C -1.927767 4.194645 -1.425980 H -1.313084 3.054064 -3.148222 H -0.371801 4.502368 -2.860367 H -1.508588 4.782792 -0.604947 H -2.573708 4.885945 -1.984585 C -2.844725 3.149046 -0.828192 O -2.913025 1.997634 -1.273877 O -3.568299 3.595949 0.174797 H -4.208225 2.902850 0.578679 C 0.780350 -2.765446 -3.174123 C 1.883154 -3.533719 -2.419543 H 1.253824 -1.999522 -3.795178 H 0.313439 -3.474899 -3.870661 H 1.471730 -4.309816 -1.768408 H 2.523573 -4.061215 -3.139891 C 2.806483 -2.669359 -1.588351 O 2.881358 -1.444499 -1.738208 O 3.531240 -3.352253 -0.728172 H 4.174126 -2.782075 -0.172131 ----------------------- Cut Here for nbo output ----------------------- 140. LP ( 1) O 1 /156. RY*( 1) O 1 9.62 1.06 0.091 140. LP ( 1) O 1 /157. RY*( 2) O 1 253.14 0.91 0.433 140. LP ( 1) O 1 /158. RY*( 3) O 1 20.30 2.42 0.200 140. LP ( 1) O 1 /159. RY*( 4) O 1 26.55 2.26 0.221 140. LP ( 1) O 1 /161. RY*( 6) O 1 2.48 3.52 0.085 140. LP ( 1) O 1 /162. RY*( 7) O 1 50.61 1.50 0.249 140. LP ( 1) O 1 /164. RY*( 9) O 1 35.45 2.39 0.263 140. LP ( 1) O 1 /165. RY*( 10) O 1 9.17 2.77 0.144 140. LP ( 1) O 1 /166. RY*( 11) O 1 8.44 1.68 0.108 140. LP ( 1) O 1 /167. RY*( 12) O 1 23.90 2.48 0.220 140. LP ( 1) O 1 /168. RY*( 13) O 1 709.92 0.67 0.623 140. LP ( 1) O 1 /169. RY*( 14) O 1 80.28 2.12 0.372 140. LP ( 1) O 1 /170. RY*( 1) C 2 22.85 1.57 0.170 140. LP ( 1) O 1 /171. RY*( 2) C 2 3.60 1.81 0.073 140. LP ( 1) O 1 /173. RY*( 4) C 2 7.25 2.72 0.127 140. LP ( 1) O 1 /174. RY*( 5) C 2 11.46 2.31 0.147 140. LP ( 1) O 1 /175. RY*( 6) C 2 2.31 2.49 0.068 140. LP ( 1) O 1 /176. RY*( 7) C 2 13.79 1.46 0.128 140. LP ( 1) O 1 /177. RY*( 8) C 2 77.30 2.27 0.378 140. LP ( 1) O 1 /178. RY*( 9) C 2 0.87 4.23 0.055 140. LP ( 1) O 1 /179. RY*( 10) C 2 198.93 1.11 0.425 140. LP ( 1) O 1 /181. RY*( 12) C 2 400.43 0.63 0.454 140. LP ( 1) O 1 /183. RY*( 14) C 2 14.95 2.99 0.191 140. LP ( 1) O 1 /184. RY*( 1) N 3 1.55 1.33 0.041 140. LP ( 1) O 1 /185. RY*( 2) N 3 83.44 0.92 0.250 140. LP ( 1) O 1 /186. RY*( 3) N 3 2.58 2.13 0.067 140. LP ( 1) O 1 /187. RY*( 4) N 3 0.96 1.93 0.039 140. LP ( 1) O 1 /188. RY*( 5) N 3 12.81 1.68 0.132 140. LP ( 1) O 1 /189. RY*( 6) N 3 7.34 1.48 0.094 140. LP ( 1) O 1 /190. RY*( 7) N 3 6.62 1.97 0.103 140. LP ( 1) O 1 /191. RY*( 8) N 3 1.94 1.72 0.052 140. LP ( 1) O 1 /193. RY*( 10) N 3 0.72 2.41 0.038 140. LP ( 1) O 1 /194. RY*( 11) N 3 5.82 3.00 0.119 140. LP ( 1) O 1 /199. RY*( 2) C 4 0.65 1.91 0.032 140. LP ( 1) O 1 /202. RY*( 5) C 4 0.88 2.19 0.040 140. LP ( 1) O 1 /203. RY*( 6) C 4 0.91 2.05 0.039 140. LP ( 1) O 1 /207. RY*( 10) C 4 7.30 2.39 0.119 140. LP ( 1) O 1 /208. RY*( 11) C 4 2.00 2.53 0.064 140. LP ( 1) O 1 /209. RY*( 12) C 4 2.68 1.56 0.058 140. LP ( 1) O 1 /210. RY*( 13) C 4 51.81 1.45 0.247 140. LP ( 1) O 1 /214. RY*( 3) C 5 1.31 1.57 0.041 140. LP ( 1) O 1 /215. RY*( 4) C 5 10.39 2.03 0.131 140. LP ( 1) O 1 /217. RY*( 6) C 5 7.27 2.60 0.124 140. LP ( 1) O 1 /220. RY*( 9) C 5 349.45 0.81 0.481 140. LP ( 1) O 1 /221. RY*( 10) C 5 3.71 2.75 0.091 140. LP ( 1) O 1 /222. RY*( 11) C 5 5.43 2.44 0.104 140. LP ( 1) O 1 /223. RY*( 12) C 5 32.31 1.78 0.217 140. LP ( 1) O 1 /230. RY*( 6) C 6 0.65 1.65 0.030 140. LP ( 1) O 1 /231. RY*( 7) C 6 0.67 1.74 0.031 140. LP ( 1) O 1 /234. RY*( 10) C 6 5.68 2.86 0.115 140. LP ( 1) O 1 /235. RY*( 11) C 6 6.02 2.39 0.108 140. LP ( 1) O 1 /237. RY*( 13) C 6 15.02 3.06 0.194 140. LP ( 1) O 1 /238. RY*( 14) C 6 1.81 2.88 0.065 140. LP ( 1) O 1 /239. RY*( 1) C 7 0.76 1.78 0.033 140. LP ( 1) O 1 /241. RY*( 3) C 7 0.94 1.83 0.037 140. LP ( 1) O 1 /243. RY*( 5) C 7 0.88 2.59 0.043 140. LP ( 1) O 1 /244. RY*( 6) C 7 3.49 1.95 0.075 140. LP ( 1) O 1 /245. RY*( 7) C 7 4.04 3.34 0.105 140. LP ( 1) O 1 /247. RY*( 9) C 7 9.56 1.36 0.103 140. LP ( 1) O 1 /248. RY*( 10) C 7 174.19 0.94 0.365 140. LP ( 1) O 1 /249. RY*( 11) C 7 0.59 3.00 0.038 140. LP ( 1) O 1 /251. RY*( 13) C 7 0.74 2.24 0.037 140. LP ( 1) O 1 /255. RY*( 4) C 8 1.64 2.09 0.053 140. LP ( 1) O 1 /258. RY*( 7) C 8 0.63 2.81 0.038 140. LP ( 1) O 1 /262. RY*( 11) C 8 4.86 2.15 0.092 140. LP ( 1) O 1 /263. RY*( 12) C 8 6.06 1.37 0.082 140. LP ( 1) O 1 /266. RY*( 1) N 9 12.68 0.44 0.068 140. LP ( 1) O 1 /267. RY*( 2) N 9 33.75 0.72 0.141 140. LP ( 1) O 1 /270. RY*( 5) N 9 0.53 1.72 0.027 140. LP ( 1) O 1 /271. RY*( 6) N 9 2.13 1.23 0.046 140. LP ( 1) O 1 /272. RY*( 7) N 9 1.03 1.90 0.040 140. LP ( 1) O 1 /276. RY*( 11) N 9 0.50 2.33 0.031 140. LP ( 1) O 1 /286. RY*( 7) C 10 131.04 0.30 0.178 140. LP ( 1) O 1 /291. RY*( 12) C 10 1.15 1.83 0.041 140. LP ( 1) O 1 /293. RY*( 14) C 10 35.16 2.06 0.243 140. LP ( 1) O 1 /296. RY*( 3) C 11 0.93 1.59 0.035 140. LP ( 1) O 1 /303. RY*( 10) C 11 0.95 1.98 0.039 140. LP ( 1) O 1 /312. RY*( 5) C 12 1.04 1.33 0.034 140. LP ( 1) O 1 /323. RY*( 3) C 13 1.10 0.28 0.016 140. LP ( 1) O 1 /325. RY*( 5) C 13 6.20 1.91 0.098 140. LP ( 1) O 1 /327. RY*( 7) C 13 1.85 1.61 0.049 140. LP ( 1) O 1 /328. RY*( 8) C 13 1.35 2.31 0.050 140. LP ( 1) O 1 /329. RY*( 9) C 13 213.88 0.16 0.167 140. LP ( 1) O 1 /330. RY*( 10) C 13 81.91 0.37 0.158 140. LP ( 1) O 1 /332. RY*( 12) C 13 3.34 2.39 0.081 140. LP ( 1) O 1 /339. RY*( 5) C 14 0.72 1.76 0.032 140. LP ( 1) O 1 /341. RY*( 7) C 14 0.57 1.57 0.027 140. LP ( 1) O 1 /345. RY*( 11) C 14 0.62 2.41 0.035 140. LP ( 1) O 1 /346. RY*( 12) C 14 43.33 1.48 0.229 140. LP ( 1) O 1 /348. RY*( 14) C 14 2.60 3.07 0.081 140. LP ( 1) O 1 /351. RY*( 3) N 15 0.96 1.69 0.036 140. LP ( 1) O 1 /353. RY*( 5) N 15 2.41 1.59 0.056 140. LP ( 1) O 1 /354. RY*( 6) N 15 0.63 1.57 0.028 140. LP ( 1) O 1 /355. RY*( 7) N 15 2.33 1.64 0.056 140. LP ( 1) O 1 /356. RY*( 8) N 15 0.56 1.63 0.027 140. LP ( 1) O 1 /357. RY*( 9) N 15 1.01 2.61 0.046 140. LP ( 1) O 1 /359. RY*( 11) N 15 26.74 0.74 0.127 140. LP ( 1) O 1 /361. RY*( 13) N 15 0.73 2.62 0.040 140. LP ( 1) O 1 /363. RY*( 1) C 16 5.73 1.58 0.086 140. LP ( 1) O 1 /368. RY*( 6) C 16 3.38 1.42 0.063 140. LP ( 1) O 1 /369. RY*( 7) C 16 6.29 2.31 0.109 140. LP ( 1) O 1 /370. RY*( 8) C 16 4.66 2.31 0.094 140. LP ( 1) O 1 /371. RY*( 9) C 16 22.63 1.98 0.191 140. LP ( 1) O 1 /372. RY*( 10) C 16 4.07 1.97 0.081 140. LP ( 1) O 1 /373. RY*( 11) C 16 1.53 3.07 0.062 140. LP ( 1) O 1 /375. RY*( 13) C 16 12.29 1.62 0.128 140. LP ( 1) O 1 /397. RY*( 8) C 18 0.56 1.22 0.024 140. LP ( 1) O 1 /398. RY*( 9) C 18 2.55 2.07 0.066 140. LP ( 1) O 1 /409. RY*( 6) C 19 3.13 1.64 0.065 140. LP ( 1) O 1 /415. RY*( 12) C 19 2.24 1.54 0.053 140. LP ( 1) O 1 /423. RY*( 7) C 20 1.48 2.05 0.050 140. LP ( 1) O 1 /424. RY*( 8) C 20 1.18 2.41 0.048 140. LP ( 1) O 1 /427. RY*( 11) C 20 1.04 0.82 0.026 140. LP ( 1) O 1 /428. RY*( 12) C 20 0.95 2.77 0.046 140. LP ( 1) O 1 /455. RY*( 12) C 22 0.75 1.77 0.033 140. LP ( 1) O 1 /461. RY*( 4) C 23 14.09 0.85 0.099 140. LP ( 1) O 1 /462. RY*( 5) C 23 1.68 1.29 0.042 140. LP ( 1) O 1 /463. RY*( 6) C 23 3.20 1.34 0.059 140. LP ( 1) O 1 /464. RY*( 7) C 23 1.07 1.27 0.033 140. LP ( 1) O 1 /490. RY*( 1) H 26 4.91 1.49 0.077 140. LP ( 1) O 1 /492. RY*( 3) H 26 2.60 3.62 0.088 140. LP ( 1) O 1 /502. RY*( 1) H 29 6.52 1.43 0.087 140. LP ( 1) O 1 /503. RY*( 2) H 29 9.86 3.00 0.155 140. LP ( 1) O 1 /525. RY*( 4) C 34 1.10 1.70 0.039 140. LP ( 1) O 1 /526. RY*( 5) C 34 5.50 1.76 0.089 140. LP ( 1) O 1 /528. RY*( 7) C 34 5.83 1.65 0.089 140. LP ( 1) O 1 /529. RY*( 8) C 34 0.59 1.52 0.027 140. LP ( 1) O 1 /531. RY*( 10) C 34 0.64 1.86 0.031 140. LP ( 1) O 1 /532. RY*( 11) C 34 0.79 2.89 0.043 140. LP ( 1) O 1 /533. RY*( 12) C 34 5.11 2.37 0.099 140. LP ( 1) O 1 /571. RY*( 2) H 41 0.68 2.95 0.040 140. LP ( 1) O 1 /575. RY*( 2) C 42 16.40 1.50 0.141 140. LP ( 1) O 1 /577. RY*( 4) C 42 0.82 1.50 0.032 140. LP ( 1) O 1 /578. RY*( 5) C 42 3.65 1.40 0.065 140. LP ( 1) O 1 /579. RY*( 6) C 42 0.51 1.76 0.027 140. LP ( 1) O 1 /581. RY*( 8) C 42 2.19 1.44 0.051 140. LP ( 1) O 1 /587. RY*( 14) C 42 1.07 2.44 0.046 140. LP ( 1) O 1 /628. RY*( 3) C 50 5.20 1.42 0.078 140. LP ( 1) O 1 /630. RY*( 5) C 50 3.90 2.23 0.084 140. LP ( 1) O 1 /631. RY*( 6) C 50 2.17 1.21 0.046 140. LP ( 1) O 1 /632. RY*( 7) C 50 20.23 1.01 0.129 140. LP ( 1) O 1 /634. RY*( 9) C 50 1.27 1.54 0.040 140. LP ( 1) O 1 /635. RY*( 10) C 50 0.97 2.15 0.041 140. LP ( 1) O 1 /639. RY*( 14) C 50 40.72 0.88 0.171 140. LP ( 1) O 1 /640. RY*( 1) C 51 0.84 1.76 0.035 140. LP ( 1) O 1 /641. RY*( 2) C 51 1.67 0.96 0.036 140. LP ( 1) O 1 /642. RY*( 3) C 51 2.24 1.43 0.051 140. LP ( 1) O 1 /643. RY*( 4) C 51 2.20 1.50 0.052 140. LP ( 1) O 1 /644. RY*( 5) C 51 0.78 1.44 0.030 140. LP ( 1) O 1 /648. RY*( 9) C 51 2.16 1.19 0.046 140. LP ( 1) O 1 /649. RY*( 10) C 51 0.89 2.69 0.044 140. LP ( 1) O 1 /653. RY*( 14) C 51 1.24 2.62 0.052 140. LP ( 1) O 1 /658. RY*( 1) H 53 2.83 1.10 0.050 140. LP ( 1) O 1 /661. RY*( 4) H 53 0.79 3.64 0.048 140. LP ( 1) O 1 /662. RY*( 1) H 54 4.32 1.41 0.070 140. LP ( 1) O 1 /664. RY*( 3) H 54 0.98 3.05 0.049 140. LP ( 1) O 1 /667. RY*( 2) C 55 0.95 1.46 0.034 140. LP ( 1) O 1 /668. RY*( 3) C 55 1.49 1.49 0.043 140. LP ( 1) O 1 /670. RY*( 5) C 55 0.66 1.52 0.029 140. LP ( 1) O 1 /671. RY*( 6) C 55 1.94 1.65 0.051 140. LP ( 1) O 1 /682. RY*( 3) C 56 0.91 1.14 0.029 140. LP ( 1) O 1 /685. RY*( 6) C 56 1.22 1.87 0.043 140. LP ( 1) O 1 /687. RY*( 8) C 56 1.27 1.65 0.041 140. LP ( 1) O 1 /692. RY*( 13) C 56 2.52 2.73 0.075 140. LP ( 1) O 1 /710. RY*( 5) C 60 0.66 2.16 0.034 140. LP ( 1) O 1 /712. RY*( 7) C 60 3.38 1.68 0.068 140. LP ( 1) O 1 /715. RY*( 10) C 60 2.11 1.50 0.051 140. LP ( 1) O 1 /716. RY*( 11) C 60 1.40 1.26 0.038 140. LP ( 1) O 1 /729. RY*( 10) C 61 0.67 1.79 0.031 140. LP ( 1) O 1 /745. RY*( 4) H 64 3.51 3.63 0.102 140. LP ( 1) O 1 /764. RY*( 1) O 67 1.16 1.59 0.039 140. LP ( 1) O 1 /794. RY*( 1) C 70 0.81 1.56 0.032 140. LP ( 1) O 1 /795. RY*( 2) C 70 1.29 1.45 0.039 140. LP ( 1) O 1 /796. RY*( 3) C 70 0.93 1.59 0.035 140. LP ( 1) O 1 /797. RY*( 4) C 70 0.70 1.96 0.034 140. LP ( 1) O 1 /798. RY*( 5) C 70 48.83 0.73 0.170 140. LP ( 1) O 1 /800. RY*( 7) C 70 1.19 0.79 0.028 140. LP ( 1) O 1 /802. RY*( 9) C 70 81.06 1.04 0.262 140. LP ( 1) O 1 /803. RY*( 10) C 70 2.24 1.73 0.056 140. LP ( 1) O 1 /804. RY*( 11) C 70 31.61 1.26 0.180 140. LP ( 1) O 1 /805. RY*( 12) C 70 5.90 2.49 0.110 140. LP ( 1) O 1 /807. RY*( 14) C 70 3.33 2.41 0.081 140. LP ( 1) O 1 /808. RY*( 1) C 71 2.41 1.30 0.051 140. LP ( 1) O 1 /809. RY*( 2) C 71 1.60 1.49 0.044 140. LP ( 1) O 1 /811. RY*( 4) C 71 45.34 0.94 0.187 140. LP ( 1) O 1 /812. RY*( 5) C 71 26.12 1.64 0.187 140. LP ( 1) O 1 /813. RY*( 6) C 71 1.65 2.36 0.056 140. LP ( 1) O 1 /814. RY*( 7) C 71 1.82 1.99 0.054 140. LP ( 1) O 1 /818. RY*( 11) C 71 28.48 0.34 0.089 140. LP ( 1) O 1 /820. RY*( 13) C 71 10.64 3.61 0.177 140. LP ( 1) O 1 /821. RY*( 14) C 71 0.92 2.38 0.042 140. LP ( 1) O 1 /830. RY*( 1) H 74 1.50 1.41 0.042 140. LP ( 1) O 1 /831. RY*( 2) H 74 1.13 2.68 0.050 140. LP ( 1) O 1 /835. RY*( 2) H 75 1.50 2.38 0.054 140. LP ( 1) O 1 /839. RY*( 2) C 76 516.08 0.19 0.281 140. LP ( 1) O 1 /842. RY*( 5) C 76 13.46 1.43 0.125 140. LP ( 1) O 1 /843. RY*( 6) C 76 6.84 1.83 0.101 140. LP ( 1) O 1 /849. RY*( 12) C 76 65.16 0.64 0.185 140. LP ( 1) O 1 /853. RY*( 2) O 77 13.66 1.05 0.108 140. LP ( 1) O 1 /854. RY*( 3) O 77 7.92 1.58 0.101 140. LP ( 1) O 1 /855. RY*( 4) O 77 6.09 2.16 0.104 140. LP ( 1) O 1 /857. RY*( 6) O 77 1.84 2.25 0.058 140. LP ( 1) O 1 /858. RY*( 7) O 77 4.59 2.19 0.091 140. LP ( 1) O 1 /859. RY*( 8) O 77 1.72 1.98 0.053 140. LP ( 1) O 1 /860. RY*( 9) O 77 62.56 0.91 0.215 140. LP ( 1) O 1 /862. RY*( 11) O 77 2.10 2.14 0.061 140. LP ( 1) O 1 /863. RY*( 12) O 77 3.04 1.53 0.062 140. LP ( 1) O 1 /865. RY*( 2) O 78 51.13 0.23 0.097 140. LP ( 1) O 1 /877. RY*( 14) O 78 58.44 0.31 0.121 140. LP ( 1) O 1 /880. RY*( 3) H 79 5.73 0.60 0.053 140. LP ( 1) O 1 /881. RY*( 4) H 79 62.81 0.49 0.158 140. LP ( 1) O 1 /884. BD*( 1) C 2 - N 3 3.64 1.15 0.058 140. LP ( 1) O 1 /888. BD*( 1) C 4 - C 5 4.34 0.97 0.058 140. LP ( 1) O 1 /889. BD*( 1) C 4 - C 7 3.90 0.87 0.052 140. LP ( 1) O 1 /891. BD*( 1) C 5 - C 6 1.33 1.19 0.036 140. LP ( 1) O 1 /893. BD*( 1) C 5 - C 34 3.12 1.00 0.050 140. LP ( 1) O 1 /895. BD*( 1) C 7 - C 8 1.59 1.13 0.038 140. LP ( 1) O 1 /897. BD*( 1) C 8 - N 9 158.07 0.01 0.036 140. LP ( 1) O 1 /902. BD*( 1) C 10 - C 11 1.15 0.62 0.024 140. LP ( 1) O 1 /905. BD*( 1) C 11 - C 12 0.64 1.11 0.024 140. LP ( 1) O 1 /909. BD*( 1) C 13 - H 29 1.08 1.07 0.031 140. LP ( 1) O 1 /911. BD*( 1) C 14 - N 15 0.60 1.08 0.023 140. LP ( 1) O 1 /912. BD*( 1) C 14 - C 18 3.31 0.92 0.050 140. LP ( 1) O 1 /915. BD*( 1) N 15 - H 31 1.35 1.14 0.035 140. LP ( 1) O 1 /916. BD*( 1) C 16 - C 17 4.73 0.50 0.044 140. LP ( 1) O 1 /917. BD*( 2) C 16 - C 17 0.61 0.67 0.020 140. LP ( 1) O 1 /922. BD*( 1) C 19 - C 20 106.79 0.26 0.149 140. LP ( 1) O 1 /927. BD*( 1) C 21 - C 22 5.27 0.85 0.060 140. LP ( 1) O 1 /932. BD*( 1) C 23 - N 24 50.98 0.39 0.126 140. LP ( 1) O 1 /935. BD*( 1) N 24 - H 33 8.17 1.18 0.088 140. LP ( 1) O 1 /936. BD*( 1) C 34 - H 35 0.71 1.17 0.026 140. LP ( 1) O 1 /939. BD*( 1) C 38 - H 39 3.99 1.08 0.059 140. LP ( 1) O 1 /941. BD*( 1) C 38 - H 41 47.34 0.11 0.065 140. LP ( 1) O 1 /944. BD*( 1) C 42 - H 45 18.11 0.90 0.115 140. LP ( 1) O 1 /948. BD*( 1) C 50 - C 51 66.94 0.84 0.214 140. LP ( 1) O 1 /949. BD*( 2) C 50 - C 51 22.76 0.16 0.054 140. LP ( 1) O 1 /951. BD*( 1) C 51 - H 53 4.51 0.60 0.047 140. LP ( 1) O 1 /953. BD*( 1) C 55 - C 56 1.65 1.29 0.042 140. LP ( 1) O 1 /959. BD*( 1) C 60 - H 62 1.09 1.08 0.031 140. LP ( 1) O 1 /965. BD*( 2) C 66 - O 67 4.40 0.19 0.028 140. LP ( 1) O 1 /971. BD*( 1) C 71 - H 74 1.92 3.00 0.068 140. LP ( 1) O 1 /973. BD*( 1) C 71 - C 76 34.72 0.88 0.156 140. LP ( 1) O 1 /975. BD*( 2) C 76 - O 77 4.96 3.32 0.122 140. LP ( 1) O 1 /976. BD*( 1) C 76 - O 78 19.29 2.74 0.206 140. LP ( 1) O 1 /977. BD*( 1) O 78 - H 79 1.77 3.18 0.068 141. LP ( 2) O 1 /156. RY*( 1) O 1 17.88 0.74 0.107 141. LP ( 2) O 1 /157. RY*( 2) O 1 445.40 0.59 0.478 141. LP ( 2) O 1 /158. RY*( 3) O 1 25.82 2.10 0.217 141. LP ( 2) O 1 /159. RY*( 4) O 1 21.25 1.95 0.189 141. LP ( 2) O 1 /161. RY*( 6) O 1 1.22 3.21 0.058 141. LP ( 2) O 1 /162. RY*( 7) O 1 79.06 1.19 0.285 141. LP ( 2) O 1 /164. RY*( 9) O 1 47.53 2.08 0.293 141. LP ( 2) O 1 /165. RY*( 10) O 1 13.88 2.45 0.172 141. LP ( 2) O 1 /166. RY*( 11) O 1 5.44 1.37 0.080 141. LP ( 2) O 1 /167. RY*( 12) O 1 27.66 2.16 0.228 141. LP ( 2) O 1 /168. RY*( 13) O 1 1177.50 0.36 0.602 141. LP ( 2) O 1 /169. RY*( 14) O 1 70.79 1.80 0.332 141. LP ( 2) O 1 /170. RY*( 1) C 2 8.54 1.25 0.096 141. LP ( 2) O 1 /171. RY*( 2) C 2 0.91 1.49 0.034 141. LP ( 2) O 1 /174. RY*( 5) C 2 18.52 2.00 0.179 141. LP ( 2) O 1 /175. RY*( 6) C 2 2.57 2.17 0.070 141. LP ( 2) O 1 /176. RY*( 7) C 2 13.81 1.15 0.117 141. LP ( 2) O 1 /177. RY*( 8) C 2 65.92 1.95 0.334 141. LP ( 2) O 1 /178. RY*( 9) C 2 1.80 3.91 0.078 141. LP ( 2) O 1 /179. RY*( 10) C 2 196.00 0.80 0.368 141. LP ( 2) O 1 /181. RY*( 12) C 2 677.50 0.31 0.430 141. LP ( 2) O 1 /183. RY*( 14) C 2 12.16 2.67 0.168 141. LP ( 2) O 1 /184. RY*( 1) N 3 1.95 1.02 0.041 141. LP ( 2) O 1 /185. RY*( 2) N 3 156.27 0.60 0.285 141. LP ( 2) O 1 /186. RY*( 3) N 3 2.48 1.82 0.063 141. LP ( 2) O 1 /187. RY*( 4) N 3 2.53 1.61 0.059 141. LP ( 2) O 1 /188. RY*( 5) N 3 17.50 1.36 0.144 141. LP ( 2) O 1 /189. RY*( 6) N 3 10.88 1.17 0.105 141. LP ( 2) O 1 /190. RY*( 7) N 3 8.07 1.65 0.107 141. LP ( 2) O 1 /191. RY*( 8) N 3 6.72 1.40 0.090 141. LP ( 2) O 1 /192. RY*( 9) N 3 3.47 1.11 0.058 141. LP ( 2) O 1 /193. RY*( 10) N 3 4.01 2.10 0.085 141. LP ( 2) O 1 /194. RY*( 11) N 3 4.24 2.68 0.099 141. LP ( 2) O 1 /197. RY*( 14) N 3 0.61 4.03 0.046 141. LP ( 2) O 1 /199. RY*( 2) C 4 1.23 1.59 0.041 141. LP ( 2) O 1 /202. RY*( 5) C 4 0.76 1.88 0.035 141. LP ( 2) O 1 /203. RY*( 6) C 4 0.87 1.74 0.036 141. LP ( 2) O 1 /205. RY*( 8) C 4 0.62 1.85 0.032 141. LP ( 2) O 1 /207. RY*( 10) C 4 8.27 2.08 0.122 141. LP ( 2) O 1 /208. RY*( 11) C 4 2.04 2.22 0.063 141. LP ( 2) O 1 /209. RY*( 12) C 4 1.45 1.24 0.039 141. LP ( 2) O 1 /210. RY*( 13) C 4 48.06 1.13 0.217 141. LP ( 2) O 1 /214. RY*( 3) C 5 1.17 1.26 0.036 141. LP ( 2) O 1 /215. RY*( 4) C 5 8.01 1.72 0.109 141. LP ( 2) O 1 /217. RY*( 6) C 5 5.80 2.28 0.107 141. LP ( 2) O 1 /220. RY*( 9) C 5 463.07 0.50 0.447 141. LP ( 2) O 1 /221. RY*( 10) C 5 4.22 2.44 0.095 141. LP ( 2) O 1 /222. RY*( 11) C 5 5.33 2.12 0.099 141. LP ( 2) O 1 /223. RY*( 12) C 5 28.72 1.47 0.191 141. LP ( 2) O 1 /229. RY*( 5) C 6 0.51 1.41 0.025 141. LP ( 2) O 1 /230. RY*( 6) C 6 2.67 1.34 0.056 141. LP ( 2) O 1 /231. RY*( 7) C 6 1.68 1.42 0.046 141. LP ( 2) O 1 /232. RY*( 8) C 6 0.96 2.02 0.041 141. LP ( 2) O 1 /234. RY*( 10) C 6 4.48 2.55 0.100 141. LP ( 2) O 1 /235. RY*( 11) C 6 8.63 2.07 0.125 141. LP ( 2) O 1 /237. RY*( 13) C 6 20.68 2.75 0.222 141. LP ( 2) O 1 /238. RY*( 14) C 6 3.68 2.56 0.091 141. LP ( 2) O 1 /240. RY*( 2) C 7 0.78 1.27 0.029 141. LP ( 2) O 1 /241. RY*( 3) C 7 0.80 1.51 0.032 141. LP ( 2) O 1 /243. RY*( 5) C 7 1.29 2.27 0.050 141. LP ( 2) O 1 /244. RY*( 6) C 7 2.27 1.64 0.057 141. LP ( 2) O 1 /245. RY*( 7) C 7 4.93 3.02 0.114 141. LP ( 2) O 1 /247. RY*( 9) C 7 11.63 1.05 0.103 141. LP ( 2) O 1 /248. RY*( 10) C 7 222.04 0.62 0.346 141. LP ( 2) O 1 /255. RY*( 4) C 8 0.89 1.78 0.037 141. LP ( 2) O 1 /262. RY*( 11) C 8 2.82 1.84 0.067 141. LP ( 2) O 1 /263. RY*( 12) C 8 5.69 1.06 0.072 141. LP ( 2) O 1 /266. RY*( 1) N 9 128.62 0.13 0.118 141. LP ( 2) O 1 /267. RY*( 2) N 9 122.92 0.41 0.208 141. LP ( 2) O 1 /268. RY*( 3) N 9 0.78 1.53 0.032 141. LP ( 2) O 1 /269. RY*( 4) N 9 0.56 1.95 0.031 141. LP ( 2) O 1 /270. RY*( 5) N 9 2.15 1.41 0.051 141. LP ( 2) O 1 /271. RY*( 6) N 9 9.28 0.91 0.086 141. LP ( 2) O 1 /272. RY*( 7) N 9 0.69 1.58 0.031 141. LP ( 2) O 1 /276. RY*( 11) N 9 0.91 2.02 0.040 141. LP ( 2) O 1 /290. RY*( 11) C 10 3.61 1.60 0.071 141. LP ( 2) O 1 /291. RY*( 12) C 10 3.52 1.51 0.068 141. LP ( 2) O 1 /293. RY*( 14) C 10 49.09 1.74 0.272 141. LP ( 2) O 1 /303. RY*( 10) C 11 3.48 1.66 0.071 141. LP ( 2) O 1 /305. RY*( 12) C 11 1.42 2.25 0.053 141. LP ( 2) O 1 /306. RY*( 13) C 11 1.34 3.26 0.061 141. LP ( 2) O 1 /312. RY*( 5) C 12 0.88 1.01 0.028 141. LP ( 2) O 1 /322. RY*( 2) C 13 0.68 1.13 0.026 141. LP ( 2) O 1 /324. RY*( 4) C 13 0.67 0.91 0.023 141. LP ( 2) O 1 /325. RY*( 5) C 13 13.08 1.59 0.134 141. LP ( 2) O 1 /327. RY*( 7) C 13 1.25 1.29 0.037 141. LP ( 2) O 1 /328. RY*( 8) C 13 1.74 1.99 0.055 141. LP ( 2) O 1 /330. RY*( 10) C 13 919.17 0.06 0.217 141. LP ( 2) O 1 /332. RY*( 12) C 13 6.79 2.08 0.111 141. LP ( 2) O 1 /337. RY*( 3) C 14 1.00 1.21 0.032 141. LP ( 2) O 1 /339. RY*( 5) C 14 0.80 1.44 0.032 141. LP ( 2) O 1 /342. RY*( 8) C 14 0.80 1.29 0.030 141. LP ( 2) O 1 /343. RY*( 9) C 14 0.51 1.96 0.029 141. LP ( 2) O 1 /346. RY*( 12) C 14 43.50 1.17 0.210 141. LP ( 2) O 1 /348. RY*( 14) C 14 1.96 2.76 0.068 141. LP ( 2) O 1 /350. RY*( 2) N 15 0.76 2.00 0.036 141. LP ( 2) O 1 /352. RY*( 4) N 15 0.66 1.90 0.033 141. LP ( 2) O 1 /353. RY*( 5) N 15 6.02 1.27 0.081 141. LP ( 2) O 1 /354. RY*( 6) N 15 2.29 1.25 0.050 141. LP ( 2) O 1 /355. RY*( 7) N 15 5.36 1.33 0.079 141. LP ( 2) O 1 /356. RY*( 8) N 15 1.29 1.32 0.038 141. LP ( 2) O 1 /357. RY*( 9) N 15 2.37 2.29 0.069 141. LP ( 2) O 1 /359. RY*( 11) N 15 105.42 0.43 0.198 141. LP ( 2) O 1 /361. RY*( 13) N 15 1.67 2.30 0.058 141. LP ( 2) O 1 /363. RY*( 1) C 16 10.92 1.26 0.109 141. LP ( 2) O 1 /368. RY*( 6) C 16 13.88 1.10 0.115 141. LP ( 2) O 1 /369. RY*( 7) C 16 6.29 2.00 0.104 141. LP ( 2) O 1 /370. RY*( 8) C 16 4.01 2.00 0.083 141. LP ( 2) O 1 /371. RY*( 9) C 16 35.76 1.66 0.227 141. LP ( 2) O 1 /372. RY*( 10) C 16 1.96 1.66 0.053 141. LP ( 2) O 1 /373. RY*( 11) C 16 2.65 2.75 0.080 141. LP ( 2) O 1 /375. RY*( 13) C 16 20.84 1.31 0.154 141. LP ( 2) O 1 /382. RY*( 6) C 17 0.66 0.98 0.024 141. LP ( 2) O 1 /392. RY*( 3) C 18 0.55 1.26 0.024 141. LP ( 2) O 1 /393. RY*( 4) C 18 0.70 1.21 0.027 141. LP ( 2) O 1 /394. RY*( 5) C 18 0.58 1.77 0.030 141. LP ( 2) O 1 /397. RY*( 8) C 18 6.56 0.91 0.072 141. LP ( 2) O 1 /398. RY*( 9) C 18 6.73 1.75 0.101 141. LP ( 2) O 1 /399. RY*( 10) C 18 5.00 0.66 0.054 141. LP ( 2) O 1 /400. RY*( 11) C 18 0.73 2.18 0.037 141. LP ( 2) O 1 /401. RY*( 12) C 18 2.01 1.99 0.059 141. LP ( 2) O 1 /406. RY*( 3) C 19 0.97 1.43 0.035 141. LP ( 2) O 1 /409. RY*( 6) C 19 4.11 1.32 0.069 141. LP ( 2) O 1 /410. RY*( 7) C 19 0.52 1.95 0.030 141. LP ( 2) O 1 /414. RY*( 11) C 19 0.53 1.92 0.030 141. LP ( 2) O 1 /415. RY*( 12) C 19 2.90 1.22 0.055 141. LP ( 2) O 1 /423. RY*( 7) C 20 0.99 1.74 0.039 141. LP ( 2) O 1 /424. RY*( 8) C 20 1.93 2.10 0.059 141. LP ( 2) O 1 /427. RY*( 11) C 20 10.57 0.51 0.068 141. LP ( 2) O 1 /428. RY*( 12) C 20 1.09 2.45 0.048 141. LP ( 2) O 1 /451. RY*( 8) C 22 0.56 2.26 0.033 141. LP ( 2) O 1 /454. RY*( 11) C 22 0.63 2.82 0.039 141. LP ( 2) O 1 /455. RY*( 12) C 22 2.64 1.45 0.058 141. LP ( 2) O 1 /456. RY*( 13) C 22 1.01 1.78 0.039 141. LP ( 2) O 1 /461. RY*( 4) C 23 34.89 0.53 0.127 141. LP ( 2) O 1 /462. RY*( 5) C 23 3.66 0.98 0.056 141. LP ( 2) O 1 /463. RY*( 6) C 23 0.92 1.03 0.029 141. LP ( 2) O 1 /490. RY*( 1) H 26 10.00 1.18 0.101 141. LP ( 2) O 1 /492. RY*( 3) H 26 1.15 3.30 0.057 141. LP ( 2) O 1 /502. RY*( 1) H 29 7.54 1.12 0.085 141. LP ( 2) O 1 /503. RY*( 2) H 29 9.44 2.68 0.148 141. LP ( 2) O 1 /525. RY*( 4) C 34 0.88 1.39 0.032 141. LP ( 2) O 1 /526. RY*( 5) C 34 6.94 1.44 0.093 141. LP ( 2) O 1 /528. RY*( 7) C 34 5.94 1.34 0.083 141. LP ( 2) O 1 /529. RY*( 8) C 34 1.23 1.21 0.036 141. LP ( 2) O 1 /531. RY*( 10) C 34 0.69 1.55 0.031 141. LP ( 2) O 1 /532. RY*( 11) C 34 0.79 2.57 0.042 141. LP ( 2) O 1 /533. RY*( 12) C 34 4.85 2.05 0.093 141. LP ( 2) O 1 /537. RY*( 2) H 35 0.52 2.61 0.034 141. LP ( 2) O 1 /551. RY*( 4) C 38 0.97 1.36 0.034 141. LP ( 2) O 1 /575. RY*( 2) C 42 15.06 1.18 0.124 141. LP ( 2) O 1 /577. RY*( 4) C 42 1.60 1.19 0.041 141. LP ( 2) O 1 /578. RY*( 5) C 42 5.66 1.08 0.073 141. LP ( 2) O 1 /581. RY*( 8) C 42 2.80 1.12 0.052 141. LP ( 2) O 1 /587. RY*( 14) C 42 0.93 2.13 0.041 141. LP ( 2) O 1 /628. RY*( 3) C 50 3.09 1.11 0.054 141. LP ( 2) O 1 /630. RY*( 5) C 50 7.91 1.91 0.115 141. LP ( 2) O 1 /632. RY*( 7) C 50 62.86 0.70 0.195 141. LP ( 2) O 1 /633. RY*( 8) C 50 0.74 1.35 0.029 141. LP ( 2) O 1 /634. RY*( 9) C 50 1.23 1.22 0.036 141. LP ( 2) O 1 /637. RY*( 12) C 50 1.10 2.21 0.046 141. LP ( 2) O 1 /639. RY*( 14) C 50 128.38 0.57 0.251 141. LP ( 2) O 1 /640. RY*( 1) C 51 1.67 1.44 0.046 141. LP ( 2) O 1 /641. RY*( 2) C 51 2.25 0.64 0.035 141. LP ( 2) O 1 /642. RY*( 3) C 51 2.50 1.11 0.049 141. LP ( 2) O 1 /643. RY*( 4) C 51 0.51 1.18 0.023 141. LP ( 2) O 1 /646. RY*( 7) C 51 3.04 0.78 0.045 141. LP ( 2) O 1 /648. RY*( 9) C 51 4.06 0.88 0.056 141. LP ( 2) O 1 /649. RY*( 10) C 51 1.41 2.37 0.054 141. LP ( 2) O 1 /650. RY*( 11) C 51 0.63 2.58 0.038 141. LP ( 2) O 1 /653. RY*( 14) C 51 1.10 2.30 0.047 141. LP ( 2) O 1 /661. RY*( 4) H 53 0.71 3.33 0.045 141. LP ( 2) O 1 /662. RY*( 1) H 54 5.54 1.10 0.073 141. LP ( 2) O 1 /664. RY*( 3) H 54 0.53 2.74 0.035 141. LP ( 2) O 1 /667. RY*( 2) C 55 1.47 1.15 0.038 141. LP ( 2) O 1 /668. RY*( 3) C 55 2.78 1.17 0.053 141. LP ( 2) O 1 /670. RY*( 5) C 55 1.86 1.21 0.044 141. LP ( 2) O 1 /671. RY*( 6) C 55 4.37 1.34 0.071 141. LP ( 2) O 1 /673. RY*( 8) C 55 0.76 1.16 0.028 141. LP ( 2) O 1 /682. RY*( 3) C 56 1.21 0.82 0.029 141. LP ( 2) O 1 /685. RY*( 6) C 56 1.90 1.55 0.051 141. LP ( 2) O 1 /687. RY*( 8) C 56 1.20 1.33 0.037 141. LP ( 2) O 1 /692. RY*( 13) C 56 4.97 2.42 0.102 141. LP ( 2) O 1 /699. RY*( 2) H 58 0.64 2.55 0.038 141. LP ( 2) O 1 /710. RY*( 5) C 60 0.89 1.85 0.038 141. LP ( 2) O 1 /712. RY*( 7) C 60 4.59 1.36 0.074 141. LP ( 2) O 1 /713. RY*( 8) C 60 0.55 1.95 0.030 141. LP ( 2) O 1 /715. RY*( 10) C 60 1.57 1.18 0.040 141. LP ( 2) O 1 /716. RY*( 11) C 60 2.52 0.94 0.045 141. LP ( 2) O 1 /729. RY*( 10) C 61 0.97 1.48 0.035 141. LP ( 2) O 1 /745. RY*( 4) H 64 4.13 3.32 0.109 141. LP ( 2) O 1 /764. RY*( 1) O 67 2.03 1.27 0.047 141. LP ( 2) O 1 /794. RY*( 1) C 70 3.13 1.24 0.058 141. LP ( 2) O 1 /795. RY*( 2) C 70 3.15 1.13 0.056 141. LP ( 2) O 1 /796. RY*( 3) C 70 0.95 1.28 0.032 141. LP ( 2) O 1 /798. RY*( 5) C 70 136.02 0.41 0.220 141. LP ( 2) O 1 /799. RY*( 6) C 70 1.26 1.83 0.045 141. LP ( 2) O 1 /800. RY*( 7) C 70 5.73 0.47 0.048 141. LP ( 2) O 1 /802. RY*( 9) C 70 82.83 0.72 0.228 141. LP ( 2) O 1 /803. RY*( 10) C 70 1.49 1.41 0.043 141. LP ( 2) O 1 /804. RY*( 11) C 70 55.86 0.94 0.214 141. LP ( 2) O 1 /805. RY*( 12) C 70 7.48 2.18 0.119 141. LP ( 2) O 1 /807. RY*( 14) C 70 4.41 2.09 0.089 141. LP ( 2) O 1 /808. RY*( 1) C 71 2.16 0.99 0.043 141. LP ( 2) O 1 /810. RY*( 3) C 71 0.57 1.01 0.022 141. LP ( 2) O 1 /811. RY*( 4) C 71 41.82 0.63 0.151 141. LP ( 2) O 1 /812. RY*( 5) C 71 15.79 1.32 0.134 141. LP ( 2) O 1 /813. RY*( 6) C 71 2.80 2.04 0.070 141. LP ( 2) O 1 /814. RY*( 7) C 71 3.36 1.67 0.070 141. LP ( 2) O 1 /815. RY*( 8) C 71 2.53 1.11 0.049 141. LP ( 2) O 1 /818. RY*( 11) C 71 24.23 0.02 0.022 141. LP ( 2) O 1 /820. RY*( 13) C 71 19.66 3.29 0.237 141. LP ( 2) O 1 /821. RY*( 14) C 71 4.45 2.07 0.089 141. LP ( 2) O 1 /823. RY*( 2) H 72 2.50 2.27 0.070 141. LP ( 2) O 1 /824. RY*( 3) H 72 0.59 2.52 0.036 141. LP ( 2) O 1 /826. RY*( 1) H 73 1.16 1.07 0.033 141. LP ( 2) O 1 /829. RY*( 4) H 73 0.74 3.27 0.046 141. LP ( 2) O 1 /830. RY*( 1) H 74 2.62 1.10 0.050 141. LP ( 2) O 1 /831. RY*( 2) H 74 3.82 2.37 0.089 141. LP ( 2) O 1 /835. RY*( 2) H 75 6.50 2.06 0.108 141. LP ( 2) O 1 /840. RY*( 3) C 76 0.65 2.25 0.035 141. LP ( 2) O 1 /842. RY*( 5) C 76 0.99 1.11 0.031 141. LP ( 2) O 1 /843. RY*( 6) C 76 6.98 1.51 0.096 141. LP ( 2) O 1 /849. RY*( 12) C 76 77.12 0.33 0.148 141. LP ( 2) O 1 /853. RY*( 2) O 77 27.78 0.74 0.133 141. LP ( 2) O 1 /854. RY*( 3) O 77 13.46 1.27 0.122 141. LP ( 2) O 1 /855. RY*( 4) O 77 7.15 1.85 0.107 141. LP ( 2) O 1 /857. RY*( 6) O 77 0.79 1.94 0.037 141. LP ( 2) O 1 /858. RY*( 7) O 77 1.56 1.88 0.050 141. LP ( 2) O 1 /859. RY*( 8) O 77 1.94 1.66 0.053 141. LP ( 2) O 1 /860. RY*( 9) O 77 144.53 0.59 0.273 141. LP ( 2) O 1 /862. RY*( 11) O 77 5.71 1.83 0.095 141. LP ( 2) O 1 /880. RY*( 3) H 79 16.38 0.28 0.063 141. LP ( 2) O 1 /881. RY*( 4) H 79 40.79 0.17 0.078 141. LP ( 2) O 1 /884. BD*( 1) C 2 - N 3 17.31 0.84 0.110 141. LP ( 2) O 1 /885. BD*( 1) C 2 - C 6 10.03 0.78 0.081 141. LP ( 2) O 1 /888. BD*( 1) C 4 - C 5 13.99 0.66 0.089 141. LP ( 2) O 1 /889. BD*( 1) C 4 - C 7 12.15 0.55 0.076 141. LP ( 2) O 1 /891. BD*( 1) C 5 - C 6 4.89 0.88 0.061 141. LP ( 2) O 1 /893. BD*( 1) C 5 - C 34 7.81 0.68 0.068 141. LP ( 2) O 1 /895. BD*( 1) C 7 - C 8 4.77 0.82 0.058 141. LP ( 2) O 1 /899. BD*( 2) C 8 - C 12 0.91 0.39 0.018 141. LP ( 2) O 1 /901. BD*( 1) N 9 - H 28 2.84 0.66 0.040 141. LP ( 2) O 1 /902. BD*( 1) C 10 - C 11 22.30 0.31 0.077 141. LP ( 2) O 1 /904. BD*( 1) C 10 - C 13 1.51 0.73 0.031 141. LP ( 2) O 1 /905. BD*( 1) C 11 - C 12 3.75 0.79 0.050 141. LP ( 2) O 1 /906. BD*( 1) C 11 - C 60 0.52 0.75 0.018 141. LP ( 2) O 1 /907. BD*( 1) C 12 - C 46 0.60 0.77 0.020 141. LP ( 2) O 1 /909. BD*( 1) C 13 - H 29 2.50 0.75 0.040 141. LP ( 2) O 1 /911. BD*( 1) C 14 - N 15 2.78 0.76 0.043 141. LP ( 2) O 1 /912. BD*( 1) C 14 - C 18 13.71 0.61 0.084 141. LP ( 2) O 1 /915. BD*( 1) N 15 - H 31 2.26 0.82 0.040 141. LP ( 2) O 1 /916. BD*( 1) C 16 - C 17 65.41 0.18 0.101 141. LP ( 2) O 1 /919. BD*( 1) C 17 - C 18 1.92 0.81 0.036 141. LP ( 2) O 1 /923. BD*( 2) C 19 - C 20 0.62 0.40 0.014 141. LP ( 2) O 1 /927. BD*( 1) C 21 - C 22 1.78 0.54 0.029 141. LP ( 2) O 1 /932. BD*( 1) C 23 - N 24 398.75 0.07 0.155 141. LP ( 2) O 1 /935. BD*( 1) N 24 - H 33 8.48 0.86 0.078 141. LP ( 2) O 1 /936. BD*( 1) C 34 - H 35 0.56 0.85 0.020 141. LP ( 2) O 1 /939. BD*( 1) C 38 - H 39 2.51 0.77 0.041 141. LP ( 2) O 1 /944. BD*( 1) C 42 - H 45 34.31 0.58 0.131 141. LP ( 2) O 1 /948. BD*( 1) C 50 - C 51 118.34 0.52 0.231 141. LP ( 2) O 1 /951. BD*( 1) C 51 - H 53 29.77 0.28 0.085 141. LP ( 2) O 1 /952. BD*( 1) C 51 - H 54 1.28 0.84 0.030 141. LP ( 2) O 1 /953. BD*( 1) C 55 - C 56 2.96 0.97 0.050 141. LP ( 2) O 1 /955. BD*( 1) C 55 - H 57 8.61 0.27 0.045 141. LP ( 2) O 1 /959. BD*( 1) C 60 - H 62 1.49 0.77 0.031 141. LP ( 2) O 1 /962. BD*( 1) C 61 - H 65 1.34 0.73 0.029 141. LP ( 2) O 1 /971. BD*( 1) C 71 - H 74 4.08 2.68 0.097 141. LP ( 2) O 1 /973. BD*( 1) C 71 - C 76 117.93 0.56 0.236 141. LP ( 2) O 1 /975. BD*( 2) C 76 - O 77 1.81 3.00 0.068 141. LP ( 2) O 1 /976. 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