20627479 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 8 8 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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 9 28 11 29 4 5 6 7 8 14 15 9 10 16 17 18 19 20 21 22 23 24 12 11 25 13 13 26 27 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 0.6847 -3.1842 1.5599 2.4712 0.0912 1.7701 2.0494 2.113 -0.2621 -0.8909 -2.2261 -1.5972 -2.5791 3.5062 2.5115 2.8333 1.4296 1.2484 3.0589 1.3931 2.103 1.1035 2.1853 2.8088 -0.6704 -1.8864 -3.6158 0.2547 -4.0491 2.2835 -1.6351 -0.4491 0.0966 -0.038 -1.9781 0.1608 -0.3831 1.3057 -1.0264 -0.6709 1.6611 0.6729 -0.215 1.1895 -2.2164 -2.5195 -2.3933 -0.1936 -0.1291 1.2527 -0.0761 -1.4705 0.0499 -2.084 2.704 0.9628 3.1493 -1.2112 0.1485 -0.1151 0.4199 -0.7226 0.2085 0.5365 1.7574 -2.1264 0.0841 0.1411 -0.0503 -0.1072 -0.1745 -0.5228 -0.7352 0.6646 -0.3523 1.4073 1.9994 2.587 1.7482 -2.4143 -2.2147 -2.853 0.2338 -0.2053 -0.3237 0.0418 -0.2503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013AC01700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.9846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340751715590968865 11206711 2 18334857234055064221 12202030 40 17131835309159771294 12326174 3 16773217501939367178 12423570 1 8893192371573205746 12524768 44 17988637454623041773 14817 1 13824003973783694356 161256 15 18267025144675468221 16945 1 18409443687551616329 20559304 39 18261106378888069883 20645476 183 17896617093396421663 20645477 70 17983011451994678407 20711985 344 17699584540779174772 21040471 1 18049998896546033385 21061003 4 15696880224928487406 22802520 49 17914632565447222190 232386 152 18334284349573469546 23419403 2 16813423433689428204 23552423 10 17969502610831319275 23559900 14 17911513195990400850 2748010 2 18340758243972978411 4369600 1 18335994150415935660 5084963 1 17754175280139219048 7364860 26 17843123859666532297 8030462 33 18259988162704145391 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 4.07 1.91 1.3 1.37 0.19 0.33 -1.1 0.53 0.55 -0.18 -1.41 -0.02 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 525.655 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 6 4 5 7 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 2 -0.53 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 0.14 5 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 8 hydrophobe 3 3 6 7 hydrophobe 6 5 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 7