130801 -OEChem-03292404243D 29 32 0 0 0 0 0 0 0999 V2000 -2.0718 -0.4256 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -0.5945 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 0.5622 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 0.7401 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 0.3977 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -1.4092 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -0.9104 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -1.8683 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -0.7541 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -2.0219 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 1.4724 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 1.2674 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -0.0216 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 1.1860 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 1.1846 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 2.9733 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 2.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -2.4786 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -2.7689 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2897 -1.2391 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -3.0306 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 2.5055 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -2.1082 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 2.1191 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.1866 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 130801 > 0.4 > 1 > 23 1 0.03 11 -0.15 12 -0.29 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 5 0.28 7 -0.15 8 -0.15 9 -0.18 > 0.2 > 4 5 1 3 5 9 12 rings 6 1 2 3 4 7 8 rings 6 2 4 6 10 11 13 rings 6 6 10 14 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001FEF100000001 > 59.3118 > 20.427 > 10062212 137 18411128143512870699 10608611 8 18337669715636657781 10616163 171 18412265030056839343 10967382 1 18410574011026795430 11132069 177 18411976970599579057 11471102 20 18410570682363805174 11806522 49 18338795727660971615 12403259 226 18410286978742634148 13140716 1 18050287269102831266 13221675 6 18412261726947277430 13380535 76 18409731768135527538 13862211 1 18410850005810307439 14178342 30 18051683348665592384 15196674 1 18410573985151457637 15309172 13 18341339945774849675 15442244 35 18122343471856458034 15536298 74 18342458127746572678 16945 1 18122626050370497895 17492 89 18337670810964835203 17802600 8 18411132528763975320 18186145 218 18409730629916115436 19591789 44 18339923834743388215 200 152 18202557385130841581 20510252 161 18272090478485220480 20645477 70 18342174432087550287 21267235 1 18410583885083080727 21501502 16 18266177231920415313 221490 88 18338243669665770882 2334 1 18410573985156842820 23366157 5 17969791761352632450 23402539 116 18341604949425223870 23402655 69 18341891874768193573 23463225 33 18408603651745660484 23559900 14 18268706117734626762 2748010 2 18410575088968608845 2871803 45 18408317774643853311 3312278 4 18411700972101822641 335352 9 18122626058944582686 34934 24 18410286983216533799 350125 39 18410012126769024228 43471831 8 18334572400140212506 474 4 17241616202976763524 4990 188 18060429001623446582 5104073 3 18410575067488491960 537710 114 18410298050709263980 58051976 378 18341328907571554108 69090 78 18343579672377450046 7364860 26 18269838606021185222 77779 3 18411702079791869765 8809292 202 18260553346225313643 9709674 26 18411143515053363934 > 349.85 7.88 2.12 0.62 0.09 0.01 0 0.22 0 0.02 0 0 0 0 > 805.945 > 165.3 > 2 5 10 $$$$