53377447 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 38 39 8 7 7 7 6 6 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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 19 20 20 21 21 22 16 8 9 30 12 17 16 18 35 6 7 8 23 7 24 25 26 27 28 29 10 11 12 13 14 31 16 15 32 15 33 34 18 19 20 21 36 22 37 22 38 39 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 38 39 0.4854 -1.8636 0.8997 2.3828 -2.3654 -3.2413 -2.0863 -2.9069 -2.0952 -1.0465 -3.3942 0.3434 -1.2965 -3.6444 -2.5955 1.0734 2.2251 2.9805 2.8171 4.3046 4.1403 4.8834 -1.6907 -3.1513 -4.2408 -2.3106 -1.2202 -3.3741 -3.6849 -0.9123 -4.2422 -0.4891 -4.6555 -2.79 2.9274 2.2508 4.8887 4.5916 5.9124 -2.1849 0.8403 -0.2081 -1.0907 3.1889 4.2344 3.6642 1.8124 -0.5467 -1.4609 -0.9976 -1.015 -2.8263 -2.3631 -3.2774 -1.5001 0.2042 -0.2364 1.0706 0.1718 1.4851 1.0353 3.5015 5.2506 3.9603 3.0056 4.2966 1.7824 1.6063 1.1469 -0.3253 -3.5511 -2.7149 -4.3404 -1.3943 1.4276 -0.1724 2.1581 1.3587 2.1045 -0.1726 -0.8143 1.3947 -0.0566 0.5691 1.339 -0.2641 -0.3093 -0.212 -0.5437 0.0373 -0.3492 -0.6809 -0.5836 1.2796 -0.6217 0.4646 -1.5464 0.6376 -1.3813 -0.2905 -0.8444 0.2049 0.8835 2.169 1.4916 -1.2557 0.4817 -0.0042 -0.6296 -0.2826 -0.8643 -0.692 2.1966 -2.4032 1.4867 -2.1047 -0.164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0885 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 18125163723535219045 1100329 8 18339084912436612701 11640471 11 18261675852780899096 12107183 9 18048589327583077730 12173636 292 18341605967643657445 12236239 1 18041831947550649279 12293681 160 18117265064024027107 12788726 201 18337114578276006239 12954195 1 18412553115177869638 13009979 54 18116689907694572994 13140716 1 18193282020865903163 13583140 156 17560784551495710610 138480 1 16466995537686224941 13965767 371 17756711836237799597 14739800 52 18268969025989951280 14787075 74 17606402309352955355 14790565 3 18269843030317950817 14955137 171 17978532024353578555 15420108 30 17975402526065115312 15961568 22 17838045271699072592 17818456 19 18267291046316931338 18785283 64 17475527075431617009 20510252 161 18343019978288521537 20600515 1 17699307747680814023 20739085 24 17041479410757962027 21033650 10 18265639691864117820 21427221 339 18044366133021103434 235170 7 17632027450108537324 23557571 272 18202284736048232084 23558518 356 18264204721341492459 23559900 14 17827637277703149284 350125 39 18053674573045797199 38570 142 17679618625753956204 474 4 17458619073082117782 5048184 11 18266182725194896293 5895379 119 18411138035365904924 7164475 11 18411136961244123534 7808743 9 18341614776358428496 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 8.12 4.66 1.35 7.18 3.99 0.35 2.94 -1.57 -7.76 0.96 0.88 -0.12 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.938 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 7 18 17 19 11 3 15 12 14 9 2 10 16 6 4 13 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.09 11 -0.15 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 0.63 17 0.18 18 0.12 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 3 -0.63 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.19 6 -0.2 7 -0.2 8 0.46 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 17 18 19 20 21 22 rings 6 3 4 12 16 17 18 rings 6 9 10 11 13 14 15 rings 22 0 0 0 0 0 0 0 1 8