696575 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 17 9 8 7 7 7 7 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 2 3 4 4 4 5 6 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 16 16 16 17 18 19 20 20 21 21 22 18 19 15 5 13 31 14 7 15 32 17 9 10 23 24 11 25 26 12 27 28 13 29 30 13 14 15 17 18 19 33 20 21 22 34 22 35 36 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 7 -1 6 17 16 33 3 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 4.4867 2.8864 -1.0487 -3.6808 -2.3675 0.0747 1.2879 -5.6452 -6.4581 -4.1449 -5.9648 -3.6476 -4.4829 -2.3543 -1.0997 3.6818 2.2836 4.7379 3.9061 6.0474 5.2157 6.2862 -6.0487 -5.7623 -7.519 -6.3799 -3.9991 -3.5854 -6.3249 -6.3724 -3.9514 0.0432 2.0978 6.893 5.4014 7.3057 2.8032 -2.0444 -1.5869 2.0025 1.7013 0.4364 -0.1651 -1.6412 -0.5263 -1.5853 0.8854 -0.1884 0.9041 0.363 -0.3346 0.1956 0.6603 1.0945 -1.1739 0.6141 -1.6541 -0.7601 -2.6224 -1.5396 -0.6228 -0.6577 -1.9855 -2.2222 1.1399 1.6232 2.9781 1.4515 1.7475 1.2972 -2.7241 -1.1342 0.0033 -0.0003 -0.0165 0.0302 0.0413 0.0455 0.0285 0.3178 -0.374 -0.0417 0.0058 -0.0002 0.0015 0.0214 0.0212 0.0005 0.0201 -0.008 -0.0086 -0.0258 -0.0266 -0.0353 0.0434 1.4047 -0.1168 -1.4612 -1.0522 0.6517 1.0096 -0.6933 0.0463 0.0651 0.0266 -0.0327 -0.0338 -0.0493 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AA0FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.7749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340758339200835320 10595046 47 18411138047517434280 11287383 113 18410575097785357760 11315181 36 18202003235860932473 11524674 6 16415478272938987743 12107183 9 17689716355131506066 12166972 35 18408045125862567228 12236239 1 18187364328667406213 12516196 113 18131067134481614672 12616971 3 17632287999872751844 13073987 5 18412824660100507968 13167823 11 18411697681898592838 13288520 33 18411700994009117239 13533116 47 18410855452107978482 14251732 16 18410575127612758386 14251764 18 18187362139188847978 14341114 176 18410298020823730433 14461889 52 18264485260193947290 14528608 73 18409168822550692710 14933364 13 18410294717798752985 15183329 4 18410575067588789498 15196674 1 18410575084663085416 17834072 33 18411699898238653254 17844677 252 18411707573155716424 17857418 61 18410009931528922619 18335252 98 18336271261626901939 19489759 90 17894349973661075729 20645477 70 18341615876544997094 21236236 1 18413109442581948473 21267235 1 18412550899006444966 21315763 129 18409448055712944740 21315763 28 18411135835704293806 21315764 268 18335415781514799308 23402539 116 18411415124969659191 23522609 53 17843710930499563249 23536379 177 18411419496708335211 23559900 14 18338509850427341169 239999 70 18271812298539788054 3004659 81 18408322177449438464 329604 57 18202567284677602984 34797466 226 17918001602382445724 3545911 37 18409449184851344268 4073 2 18040722514949002162 4214541 1 18410856538297029776 4325135 7 18413107272905974447 5104073 3 18410856551160710120 542803 24 17418377986655142464 54446538 1 18410572877266491424 59755656 215 18408605837900416703 59755656 520 17385720314057779947 67856867 119 18262804085039853485 7495541 125 17846494867817164944 9996256 80 18411136939405127491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.55 18.67 2.18 0.61 1.17 0.52 0 -1.13 0.39 -1.17 -0.04 0.05 0 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 905.102 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 10 14 15 4 5 9 3 2 13 11 6 7 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.18 10 0.18 11 0.18 12 -0.18 13 -0.33 14 0.2 15 0.72 16 0.09 17 0.3 18 0.18 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 3 -0.57 31 0.27 32 0.37 33 0.06 34 0.15 35 0.15 36 0.15 4 0.3 5 -0.71 6 -0.37 7 -0.51 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 5 4 5 12 13 14 rings 6 16 18 19 20 21 22 rings 6 8 9 10 11 12 13 rings 22 0 0 0 1 0 1 0 1 5