25162522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 16 16 17 18 19 19 20 20 21 21 22 9 11 15 18 14 14 15 32 15 16 17 22 8 9 10 12 23 24 13 11 25 14 26 27 28 29 30 31 17 18 19 33 20 34 21 35 22 36 37 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 3.4466 -1.3723 0.8123 0.5357 -1.7491 -5.348 5.0384 6.2632 5.0352 3.7192 2.7581 6.9464 6.1853 1.2783 -0.8225 -2.9901 -4.2005 -2.988 -4.1481 -5.3508 -6.5521 -6.497 6.9747 6.0152 3.4883 6.2673 7.8259 7.2754 6.5448 5.9255 7.0163 1.0652 -3.8151 -3.2145 -5.3522 -7.5015 -7.4058 1.3803 2.668 -1.4583 0.8779 0.1148 0.6561 -0.6298 -1.4618 0.7443 -1.1676 -0.1841 -1.6283 1.6747 -0.3253 1.0468 0.7167 -0.0541 2.0933 -1.4358 -2.1335 -1.438 -0.0562 -1.0301 -2.4576 -2.2235 -2.0857 -2.2725 -0.666 1.7768 2.6738 1.3167 1.7454 2.7866 -1.9851 -3.2173 -1.9611 0.533 0.0509 -0.1178 0.1995 0.0509 0.0287 -0.1173 0.213 0.2871 0.1154 0.235 0.1535 -1.0718 0.0638 0.1453 0.0003 -0.0478 -0.0368 -0.1321 0.0522 0.0587 -0.0226 -0.108 1.0008 0.6757 0.3064 -1.7994 -0.9741 -1.4767 -0.9655 0.4307 0.6796 0.0102 -0.2004 0.1159 0.1271 -0.0192 -0.1734 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FF31A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18343868822745412363 10366900 7 16805326565849148488 10595046 47 18335139774257802856 10968037 39 18335700568379981231 11315181 36 18272371988675977889 11488393 25 17416421869713298702 11524674 6 16630525146302819223 11963148 33 18411411813060660238 12107183 9 17615682934398385064 12166972 35 17821731641340956020 12236239 1 18408322185395996149 12516196 113 18341611546911916633 12616971 3 17131540709206232308 12760667 363 18342736321827159637 13073987 5 18201999907203613224 13288520 33 18410292506692175989 13533116 47 18335136484497314714 13668630 136 18059861628154741374 13685833 64 18335703879884403083 1420 363 18412545409568761734 14251732 16 18411417345235908760 14341114 176 18411139142960961076 14461889 52 18337666538236221504 14556957 393 16154284814024532966 14933364 13 18411419513893459428 15196674 1 18410009910513164984 15716309 27 18131350821598500215 15927050 60 17550947430761749284 16087824 20 18263641759590190701 17492 89 18195524801354333418 17844677 252 18340493283504567856 18006028 8 18272929436829222085 18222031 100 17385724690797915028 18335252 98 18340490062431576514 18681886 176 18407755950341174248 18927931 339 18408328761423456023 20028762 73 18413106156595064990 21150785 3 17894920624849711286 21236236 1 18412545380100232705 21267235 1 18410579474156604695 21623969 137 17346601846346228358 221357 26 18412263922382557904 2297311 6 18341334409456444973 23035841 295 18410011026930082643 23081809 10 16805603612703767408 23402539 116 18334009493362713119 23522609 53 18196121947384243729 23559900 14 18338227284745410001 3004659 81 18113615698593930971 329604 57 18412826897430660280 335352 9 18409443692848936277 34797466 226 17846787338559324500 4073 2 18113623416682207203 4214541 1 18338233769396836520 4325135 7 18408886269584780644 465052 167 18202004347809023748 474229 33 18412543210508823318 497634 4 18337674118189464261 5104073 3 18271800182057147448 5486654 2 18336830882806465326 59755656 215 18335422339908806398 67856867 119 18188212134027626573 7495541 125 17917706933345238680 9996256 80 18412263922150137440 999808 66 17895203259684246827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.64 19.69 2.38 0.68 3.07 0.56 -0.06 -8.78 -1.44 -0.37 -0.11 0.44 -0.08 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 19 22 13 16 20 21 18 6 12 17 11 15 8 10 3 7 9 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.15 11 -0.05 13 0.18 14 0.71 15 0.44 16 0.17 17 0.36 18 -0.11 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.16 25 0.15 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.49 5 -0.57 6 -0.62 7 -0.18 8 0.18 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 12 hydrophobe 1 3 acceptor 1 4 donor 1 6 acceptor 5 1 7 9 10 11 rings 5 2 5 15 16 18 rings 6 6 17 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 3