45269905 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 17 17 8 8 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 2 3 3 4 5 5 5 6 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 14 14 15 16 17 18 18 19 19 20 16 17 13 33 13 8 12 26 7 9 13 21 8 10 11 22 23 24 14 25 15 27 16 17 15 28 29 18 19 20 30 20 31 32 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 6 7 9 13 21 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 1.3881 2.0203 -3.0411 -2.7592 0.4287 -2.2577 -1.8511 -0.5462 -3.3543 -2.801 -0.1912 1.8253 -2.7068 -2.446 -1.1412 2.3776 2.6574 3.7622 4.0418 4.5942 -1.3917 -4.3415 -3.1224 -3.443 -3.8316 0.083 0.8175 -3.1866 -0.8656 4.209 4.7046 5.6723 -3.3225 1.3884 -1.9434 -2.9664 -1.8 -0.3303 -0.6925 0.513 0.6601 -0.4087 1.5012 1.7955 -0.2722 -1.8503 2.6367 2.7838 0.4938 -0.9805 0.5515 -0.9229 -0.1569 -1.0542 -0.2823 0.4808 -1.2508 1.4182 -1.2765 1.9284 3.4042 3.6667 1.1436 -1.4689 -0.1121 -3.6974 2.1861 -2.0919 0.7057 -1.2169 -0.1002 0.9019 0.1184 -0.3519 1.947 -0.1397 -1.0803 0.0608 0.0051 -0.8682 -1.3385 1.0873 -0.806 1.2472 -0.6462 0.3803 1.4715 1.4886 2.5431 2.6434 0.1893 -0.2351 -1.4625 -1.0737 -1.9078 2.0419 -1.3129 0.5046 0.1152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B2C39100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.1173 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201425944389464404 11370993 144 17845386478381198706 11552529 35 17489584618770486167 12236239 1 16298395608601986228 12363563 72 18042407005090399723 12500047 106 18191298282619378780 12553582 1 18115323287713453819 12633257 1 17988649549330484642 12670545 47 18343013376628784804 12714826 92 18337684022314859840 13083527 12 17974842079882351437 13538477 17 17096090177587826644 13583140 156 18120902128672471936 13681431 1 17753331164795236429 14289901 80 18259984868949266354 15099037 37 18409724084401858422 15669948 3 17894908469195587760 16752209 62 17749940099299727705 16945 1 17678188087573867149 17357779 13 18268409391154663351 1813 80 18189631586348062171 18219364 16 17774990302632354928 18927931 339 18186523185604355162 19049666 15 17983579602556772164 20600515 1 17753866588287388177 20645477 70 17417242105713815846 21452121 199 17973162021994053205 22112679 90 17168436969164530572 23402539 116 17530967960760818280 23526113 38 17984975990824246468 23557571 272 18410577254006834988 23559900 14 18266177219953697110 238 59 17628321953877859564 3286 77 17631448041449982426 6049 1 18343581837304769864 633830 44 15937269785198778942 7615 1 16515695415988304276 7970288 3 17895766221515482451 81228 2 18334853905529502821 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 398.61 7.27 2.78 1.84 4.57 0.23 -0.31 1.92 -1.27 -2.85 1 0.14 -0.17 2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 833.793 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.4 Conformer RMSD 7 2010.04.19 0.6 Diverse Conformer ID List 6 2012.02.08 1 50 33 32 36 41 34 54 25 55 26 58 57 27 14 8 52 43 10 38 51 64 48 28 13 47 56 19 11 40 30 44 17 65 42 16 2 53 49 61 31 29 35 24 7 45 20 37 12 46 21 15 39 6 23 60 4 62 59 9 3 22 5 63 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.15 12 0.1 13 0.66 14 -0.15 15 -0.15 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 5 -0.6 6 0.2 7 -0.14 8 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 hydrophobe 3 3 4 13 anion 6 12 16 17 18 19 20 rings 6 7 8 10 11 14 15 rings 20 1 0 1 0 0 0 0 1 1