51382053 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 8 8 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 1 1 1 -1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 9 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 -1.0231 -1.5471 -1.0736 0.3673 1.4984 -2.0648 2.9024 -1.3393 -1.2309 -3.5377 3.0806 3.968 0.5023 0.4653 1.3623 1.4525 -1.8091 -1.9508 3.0546 -1.2311 -2.3481 -0.6485 -3.8954 -3.7243 -4.1434 2.8157 2.4665 4.1209 3.8749 4.9741 3.8781 -1.1504 -1.9893 0.3544 0.855 -0.0554 1.2944 0.4394 0.3718 -1.069 0.9095 0.5249 -0.4853 1.8566 0.9749 -1.0745 -0.1168 1.3486 2.3152 1.4418 1.3834 0.0215 -0.2812 0.9508 -0.0937 1.6112 -0.4203 1.3195 0.7546 -1.5035 -0.1218 -0.5328 1.5477 -0.5047 -0.3164 -0.0102 -0.5163 0.4236 -0.1142 -1.8285 0.302 0.3227 1.4023 -0.708 -0.4394 1.0748 -0.1363 -1.6096 1.4901 0.0356 -0.5341 -2.235 -2.0706 -2.3719 -0.7098 0.7166 0.9059 1.888 1.836 1.6581 -0.3149 -0.4732 -1.7984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310072500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.7145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.611 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18130514024625153385 12423570 1 15584771815894283373 124424 183 17561087960701337020 12716758 59 18343862212474161306 12932764 1 17385718110839432636 13024252 1 13984660365095661517 14993402 34 17386010585174439469 15775835 57 17385727989079428152 16945 1 18335973203628487005 18186145 218 18130503024818620289 20279233 1 18060703884046897158 20524608 308 18343303673515657791 20645464 45 18201727227628399300 20653085 51 17060339591475819585 21501502 16 18192150618742386220 23235685 24 18335984177317394436 23402539 116 17988639658353085109 3248919 1 18341037606200449380 366044 4 18340209596561209721 369184 2 17346316024593282884 528862 383 17168698605576375427 6333449 129 18343582953837731775 69090 78 18201997716353053887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.22 5.83 1.4 1.33 4.04 0.34 -0.05 -1 0 -0.62 -0.22 -0.23 0.19 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 440.675 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.8 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 13 19 14 12 22 16 5 8 17 11 25 7 2 9 15 10 3 21 23 20 24 18 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 2 -0.9 3 -0.11 9 0.91 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 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe 12 1 1 0 0 0 0 0 1 1