36354 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 17 17 7 7 7 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 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 17 17 11 12 6 9 10 6 7 22 6 8 8 18 19 20 21 11 12 13 23 24 14 15 17 25 16 26 16 27 28 29 30 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 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 0.5813 0.7222 -0.4965 -1.6414 -2.884 -1.6875 -2.9634 -3.8138 0.7615 -0.4959 1.3473 1.4096 -0.1813 2.5847 2.647 3.2345 0.8757 -3.1244 -3.1688 -4.4793 -4.4285 -0.8132 0.2311 -1.4636 -0.8951 3.0563 3.1668 4.198 1.0307 1.601 1.5489 -1.2839 -0.3931 1.3223 -0.318 0.1569 1.7741 0.6693 0.1827 -1.612 1.0919 -0.1617 -2.7761 1.6581 0.4047 1.3145 -3.5786 1.8305 2.7501 1.0809 0.163 1.8309 -1.5285 -1.7861 -3.0193 2.3688 0.1478 1.7555 -4.4288 -3.4023 2.468 -2.1968 0.4202 -0.6544 0.3025 0.0503 -0.9649 -0.325 0.1084 1.2276 0.9878 -1.0766 0.3442 0.6813 -1.3831 -0.504 0.5144 -2.0453 -0.5157 0.4411 -1.0768 -0.9367 2.0457 1.7126 -0.4393 1.3552 -2.3026 -0.7426 -0.1409 1.3008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008E0200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.0626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18262794068985993831 12138202 97 18266467683642583654 12326174 3 17987506035704231759 12423570 1 9284821766230979794 12500047 106 18263365948882954588 12716301 132 18194675101861042458 13132413 78 17401477148579910508 13134695 92 17479696491684704229 13294875 104 18199727198876720474 13380537 58 18190182471717184990 13464514 151 18123195601688965156 13538477 17 16879349124119101257 13583140 156 17911508016175225784 13898156 1 17098602772294951546 14817 1 11194139925634373606 15852999 172 18342466975453101110 16945 1 17560806519509514180 18186145 218 18341344322135560061 18410436 195 17544179489931364343 20645476 183 18187927347725497608 21524375 3 18200300125965395157 23402539 116 18264200473333298837 23419403 2 17695115180620759711 23493267 7 18268155443040408760 23526113 38 18201451288954340306 23557571 272 17834127711684481660 25 1 18060148638605681589 2748010 2 18190202202602225163 298252 57 17822302313597835792 3071541 158 17684080284429464511 430814 3 16877941671920965808 6442390 28 18337407027479857467 7364860 26 18119802517653915767 77492 1 14692310455031267048 81228 2 17689994961207725923 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.65 4.56 2.95 1.83 2.69 3.12 0.15 -3.18 -1.52 -0.58 0.94 -0.66 -0.21 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.391 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 16 7 14 12 15 13 17 11 6 4 8 5 10 9 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 0.51 11 0.18 12 0.18 13 -0.29 14 -0.15 15 -0.15 16 -0.15 17 -0.3 2 -0.18 22 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 4 -0.82 5 -0.7 6 0.55 7 0.37 8 0.25 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 17 hydrophobe 1 4 donor 4 3 4 5 6 cation 5 4 5 6 7 8 rings 6 9 11 12 14 15 16 rings 17 0 0 0 0 0 0 0 1 1