896 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 8 8 7 7 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 13 17 15 8 9 23 10 15 27 6 7 9 8 11 10 18 19 12 20 21 22 13 24 14 25 14 26 16 28 29 30 31 32 33 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 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 -1.3636 3.7267 -2.0703 2.3445 -0.1101 -0.859 1.2503 -2.0848 -0.8813 2.3739 -0.611 -3.0788 -1.5962 -2.8103 3.0269 2.8456 -0.1024 1.3526 1.3966 -0.6921 3.3454 2.278 -2.8284 0.3442 -4.0243 -3.5659 1.7948 3.0749 3.5238 1.8151 -0.0896 0.7249 0.0217 3.0246 0.6738 -2.3711 -0.61 -1.7944 -0.6075 -1.8778 -0.9972 -2.8618 -1.8247 0.7654 -0.0792 1.695 1.277 0.5423 1.6577 3.3879 -2.8116 -1.0685 -3.9263 -1.9117 -2.6566 -2.935 1.0364 -0.4036 2.0117 -0.6075 2.6144 1.5023 1.6892 4.4796 3.1112 2.99 0.297 0.6109 -0.3715 -0.7547 0.4955 0.2605 1.0635 -0.2836 0.097 0.0151 0.459 -0.6406 0.1067 -0.4346 -0.3899 -1.3843 0.8542 1.6311 1.7903 0.1033 0.5137 -0.6913 -0.7304 0.8902 -1.062 -0.7032 -1.6092 -0.9071 -2.2277 -1.7492 0.9383 0.1938 1.8672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000038000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.7119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410853274190255273 11640471 11 17676780867509025316 13027679 85 18194690495324420133 13140716 1 17978229692519098697 13965767 371 16608554374032828400 1420 336 18266184924512803916 14787075 74 17896612875907719035 14790565 3 18341057316043312793 15006816 218 16754940689043299904 16945 1 18195239147136872059 19591789 44 18120376712306458779 19765921 60 17749382706469569763 20510252 161 18342458093286620745 21141583 151 18124894583888822372 21524375 3 17972887951224859043 2334 1 18410572855759727185 23419403 2 17326855944455494142 23557571 272 18201719608641642450 23559900 14 18342173410755765088 2748010 2 18337115553281152647 353137 74 18409164389875307419 44154327 71 18267028250037128041 526903 126 18410576235872810256 537710 114 18408601466050490037 7832392 63 17187566044572678455 9981440 41 18116712022929254594 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 328.15 4.94 3.77 0.97 2.92 1.2 -0.06 0.99 -1.27 -0.81 0.74 0.39 0.23 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.133 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 50 55 28 16 42 48 27 15 62 60 65 61 36 4 20 58 41 17 59 21 2 63 47 57 40 56 22 64 54 37 51 7 31 53 26 8 49 39 32 11 5 33 38 52 23 45 43 12 14 9 34 44 35 10 25 29 46 6 30 24 3 19 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.3 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.57 16 0.06 17 0.28 2 -0.57 20 0.15 23 0.27 24 0.15 25 0.15 26 0.15 27 0.37 3 0.03 4 -0.73 5 -0.18 7 0.18 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 6 8 9 rings 6 6 8 11 12 13 14 rings 17 0 0 0 0 0 0 0 1 2