15429212 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 8 8 7 7 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 14 15 15 15 16 16 16 17 18 18 18 11 17 17 9 10 24 8 15 16 6 7 10 8 19 20 9 11 21 22 12 23 13 14 25 14 26 27 28 29 30 31 32 33 18 34 35 36 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 -0.3779 -0.9944 -1.4882 3.6872 0.1509 1.4803 -1.0254 2.3704 -2.0387 -0.1653 -1.3259 -3.3428 -2.6262 -3.6175 4.5237 4.338 -0.3051 0.7569 1.3971 1.9412 1.872 2.4575 0.4305 -1.9889 -4.1154 -2.8712 -4.6206 4.0503 4.71 5.4894 5.3848 4.3321 3.8878 1.7211 0.8353 0.4899 -1.7063 -2.4181 2.6479 0.1175 1.1531 0.525 0.5512 0.7213 1.5102 2.4419 -0.7213 1.2594 -0.9864 -0.0099 0.3599 0.639 -2.5213 -3.5631 -0.5373 0.9881 0.2626 1.7945 3.232 3.5103 2.019 -1.9641 -0.2372 -0.0492 1.4278 -0.1475 0.3129 1.7344 0.2367 -3.0806 -4.1717 -4.212 0.6119 -1.5314 -0.6046 0.4 -0.5277 -0.6671 0.0009 0.5737 -0.0587 -0.8909 0.5261 0.3824 0.9713 0.8997 1.5763 -0.8027 -0.5254 -0.3338 -0.9088 -1.5484 1.4377 0.7937 -1.3264 -0.7694 0.3271 1.3796 1.2512 2.4759 1.7393 1.4738 -0.8412 -0.8431 -1.7155 -0.1551 -1.2391 0.5037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EB6E5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18115889442145137337 1100329 8 14809374775368034112 11132069 177 18336270059046699369 11680986 33 17975141946267726033 12035759 4 18198596965649089591 12553582 1 18191303991079158534 12633257 1 18130216173027957600 13004483 165 17409905347900155910 13140716 1 18264787617423489681 14178342 30 18268453294711341713 15006816 218 18266743480762453046 15042514 8 18336267949964796378 15309172 13 18412827975419777360 15669948 3 18335140951157911276 16945 1 18262255360445033177 20028762 73 17985275307639372567 20510252 161 18341619187448149024 20645476 183 17243042268892856910 20871998 184 18408041801346363876 20905425 154 18120665629812815935 22182313 1 17753903710080299245 23402539 116 18341603858851586333 23559900 14 18264499377825347476 23728640 28 18338233881356104426 257057 1 17478035524614995487 2748010 2 17755876216618092421 3250762 1 17832429691799580157 34934 24 17973454487650208468 4072396 5 18260828177119563449 43471831 8 18335423413375895242 465052 167 17750816513267613291 4663303 62 17982170011332937623 5265222 85 18339659897357753670 69090 78 18342735238714698744 7364860 26 17909549458746268551 81228 2 17981587566665605434 84936 31 17200221535125509790 90525 40 18334581260720495292 9862522 239 18263346023912684732 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.73 6.42 3.25 1.18 6.62 2.51 -0.09 -2.1 -2.59 -0.88 1.27 0.5 0.14 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 736.06 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 53 83 79 67 22 55 82 11 58 13 26 32 54 64 52 38 78 24 3 61 33 16 21 25 7 63 20 72 75 59 2 80 51 19 36 65 34 8 29 37 62 70 44 47 48 50 18 41 74 81 35 66 23 27 4 9 39 49 45 76 73 71 68 60 57 14 77 46 12 43 17 10 69 5 42 6 56 15 30 28 31 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.23 10 -0.3 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 0.27 17 0.66 18 0.06 2 -0.57 23 0.15 24 0.27 25 0.15 26 0.15 27 0.15 3 0.03 4 -0.81 5 -0.18 6 0.18 8 0.27 9 -0.15 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 6 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 5 3 5 7 9 10 rings 6 7 9 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 1