2782186 -OEChem-09202612083D 51 50 0 0 0 0 0 0 0999 V2000 0.0524 -3.8658 -0.1051 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -2.6739 1.0808 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 -2.6553 2.0233 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.6954 1.3752 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -2.6774 -1.5970 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -1.9233 -2.0198 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -2.9104 -0.2569 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -0.9673 -0.9568 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 0.2734 -0.5110 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.0426 -2.1926 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 0.1819 1.4224 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.7565 2.0819 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -1.0836 -0.4421 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -0.7099 1.2225 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -1.9803 -0.0029 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -0.1783 1.1906 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.9244 0.4822 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 1.5818 -1.2199 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 0.1284 -1.5218 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -0.5258 -1.9045 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 1.1411 2.2260 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 2.7702 0.9145 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 1.4529 -0.4312 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 2.0913 -2.0473 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 -0.6145 0.8662 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 1.1364 1.6426 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 3.6322 0.1414 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 1.9580 1.4114 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 2.2892 -0.8214 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 0.5854 -1.6681 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 0.3167 -0.7937 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6872 3.5286 0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -2.5885 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -1.9006 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -1.9226 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -1.7026 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 -0.5079 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -1.0074 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -0.3004 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -0.7730 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 1.1448 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 0.0831 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 1.4245 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 1.5079 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 0.7223 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 2.4353 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1137 2.6826 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 0.9711 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 1.7525 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 3.1740 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6176 3.6668 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 30 48 1 0 0 0 0 31 48 1 0 0 0 0 32 47 1 0 0 0 0 32 51 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 M END > 2782186 > 2 > 1 55 8 40 29 44 25 45 15 7 22 27 3 39 51 54 9 21 50 42 30 56 41 48 10 43 37 49 28 16 20 19 35 4 52 26 23 38 2 31 33 57 36 6 11 14 32 53 18 46 34 12 24 5 13 47 17 > 49 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.34 2 -0.34 20 -0.34 21 -0.34 22 -0.34 23 -0.34 24 -0.34 25 -0.34 26 -0.34 27 -0.34 28 -0.34 29 -0.34 3 -0.34 30 -0.34 31 -0.34 32 -0.68 33 0.68 34 0.68 35 0.68 36 0.68 37 0.68 38 0.68 39 0.68 4 -0.34 40 0.68 41 0.68 42 0.68 43 0.68 44 0.68 45 0.68 46 0.68 47 0.28 48 1.02 5 -0.34 51 0.4 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 15 > 2 1 32 acceptor 1 32 donor > 48 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002A73EA00000001 > 49.8013 > 10.148 > 10622 236 11388665068303732705 10674148 151 17967252023590614696 10675989 125 17180791971026342485 10763959 59 18341617036149334480 10928967 22 10592040259021250461 11135609 12 8358248225004786703 11135609 149 16772132245645508268 11488393 25 17630901399952036990 11578080 2 18340773637573766947 11763715 3 17108204923606006814 1200032 147 17916312645453882993 12128747 34 18186798063495553026 12422481 6 17241034410695560334 12516196 113 11963380856333653958 12596602 18 16443061746360782832 12633257 1 16370727041032903855 13402501 40 18411416228360022785 13811026 1 18342455902779673974 14114206 34 14620795960330754579 14294032 229 18342461474096321947 14347329 18 18409444808696732824 14466204 15 18334853922445712316 14856354 85 17241049906990565002 14950920 106 13695884601418062605 14955137 171 13117999977156200174 15163728 17 18409449163366192219 15183329 4 18113333120449091104 15513586 35 17170971532234359477 16112460 7 18267590104557884280 17980427 23 17603591841308851951 19438510 23 18270683065558787249 20764821 26 18336556005264323757 21033648 144 18131075951891523167 21033648 29 18342449374819800488 21223535 225 16773251586409744280 21859007 373 18272359898332880064 22122407 14 17895769529009155048 22393880 68 17489577982950555045 23559900 14 18127127463960579543 249057 3 10447939369197503707 2838139 119 18272363196260607752 3552219 110 17416691457095973027 376196 1 18272083907407004682 3918712 181 18334569170256585188 397830 11 10953751044691263518 4015057 19 16199587025773006194 4058900 60 18187364311820509618 4098825 35 17774725273301698679 4144715 1 18335428958432460426 469060 322 17968675903558895657 5081480 168 17343252673481709831 508706 21 18341614857835647644 5104073 3 18041561339315561907 513202 73 16154531079455110898 5265222 85 18193288605631042916 5951187 136 17554333514748880773 6086070 43 17632287982919489112 6328613 192 18114185285137280508 7288768 16 18114467773615120073 9981440 41 18334859424599772347 > 756.46 16.21 3.68 1.74 9.3 0.03 0.07 -14.4 -0.26 -3.36 -0.41 0.14 0.23 0.59 > 1673.84 > 393.6 > 2 5 10 $$$$