6857534 -OEChem-04252409413D 75 78 0 1 0 0 0 0 0999 V2000 -0.5123 -1.0543 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1762 -0.5599 0.9204 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7048 -0.6512 0.8547 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2045 0.2269 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7749 0.2313 -0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9905 -0.8803 0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0628 -0.1429 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -0.1172 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.7174 0.9288 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5647 -1.3015 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -0.2140 2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.3949 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -0.1662 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 1.2417 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -2.5308 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -1.5480 -0.8234 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8603 0.8919 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -1.1756 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 1.4701 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 1.8602 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 -1.2998 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 -1.0490 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 0.1695 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 0.3510 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 1.8234 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7176 2.5096 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8911 2.5926 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.5075 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.6952 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 1.2624 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 0.2004 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.8827 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -0.4549 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 0.6247 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -1.0838 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 1.7188 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 -2.3032 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -0.7666 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -0.9003 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 0.7783 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -2.4323 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.7829 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 -1.1810 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 0.2314 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 0.9038 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 2.2083 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -3.2277 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -2.8213 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -2.7229 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -2.6360 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 1.2858 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -0.0722 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -1.9558 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -1.4603 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -1.2251 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 0.5680 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 2.2599 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 2.8686 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 1.9097 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 -1.7841 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -1.8116 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 0.0323 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -1.2672 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -1.5732 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 0.6324 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 0.6906 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0226 -0.2065 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -0.0927 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8018 1.8416 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2561 1.9222 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 3.4943 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 2.6679 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 2.7208 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 3.5948 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 2.0864 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 M END > 6857534 > 0.8 > 1 7 5 2 3 4 6 > 0 > 7.2 > 7 1 22 hydrophobe 3 25 26 27 hydrophobe 5 1 2 6 10 12 rings 5 16 21 23 24 25 hydrophobe 6 1 2 3 4 7 8 rings 6 3 4 5 9 11 13 rings 6 5 9 14 17 19 20 rings > 27 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 0068A33E00000001 > 84.2401 > 35.617 > 10 15 14851603323286880492 10554248 39 18128242412090662639 10674148 151 18260837003899667324 10693767 8 13686304543356579308 10763959 59 17632577192774071496 10906281 52 17894923961580299270 11646440 116 16370722643229109684 11961588 58 17489297565290166695 12011746 2 16200159837023903802 12035758 1 14923944565444285417 12236239 1 18186797019586157562 12403259 415 17417811802565265787 12422481 6 17822848659561002181 12596602 18 17821732749505555441 12633257 1 16950284044082115359 12788726 201 18259977180752766876 13140716 1 15937827430498364006 13690498 29 16557891481629369063 13914758 101 18201722834399263682 14251764 18 17603867857677742207 14251764 30 10665223765512766545 14341114 328 18040715853718040939 14347329 18 17775003432653431945 14765038 42 17313109686865828780 14849402 71 17386578005836031861 14931854 50 16271661061198982652 15081414 286 16877937248537167854 15183329 4 15841555154754084355 15196674 1 15051189968839077354 15238133 3 18335977640641037784 15840311 113 17968375629315099349 17913733 40 16732980904038092241 17980427 23 18113901602119819887 18222031 100 13614244780481231982 18769570 83 18410855464829772473 19958102 18 16415208853281147013 20775438 99 12605958528301926821 21033648 29 18059846311741811512 21033650 10 18060419149206294355 21267235 1 15864340330159000114 21279426 13 16056879169108816471 21424621 283 18410014334112754003 21521239 73 13901903414680949165 21623969 137 14996281418203051801 21756936 100 18260829328366003451 21781055 127 17821734949494597164 21859007 373 17274809230315543024 22122407 14 18114757026366939465 221357 26 15267349517467428682 2215653 11 15410899578136415058 22224240 67 16805323302016537827 22393880 68 16343694473975039423 23559900 14 15338553955192022418 23569914 152 15334927516625010837 2838139 119 17775000134108186865 312425 54 14707210960230397745 3633792 109 17845946134812278286 3680242 22 16370997547211721120 3882209 13 15836796291860833918 392239 28 16226047820967046277 397830 11 12324249411480401607 4058900 60 18201166459883140579 4093350 32 18334574638614550914 4340502 62 15646770098224383736 439807 62 11959433627693473909 465052 167 12035449445614362694 474113 269 16844737401022373438 5104073 3 16443907318374354288 5283173 99 17275382110407237019 5385378 56 17458059331337391970 59682541 52 15769777905821420165 59755656 215 16702306741003927448 999808 66 13334731327961117977 > 555.65 17.03 2.26 2.08 11.92 0.73 -0.28 15.24 0.3 2.84 0.15 -0.94 -0.19 -1.26 > 1142.282 > 317 > 2 5 10 $$$$