12303021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 10 11 14 19 3 1 10 9 12 15 20 3 1 11 1 9 13 17 1 1 12 2 13 10 18 2 1 14 5 16 9 21 2 1 16 6 15 14 24 2 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 -0.5125 -1.8145 -1.1093 -3.1875 3.1164 3.7555 -1.0169 -1.8086 0.9134 0.5374 -0.4683 -0.999 -1.4409 2.0261 1.4847 2.6967 -0.9318 -1.2409 1.2994 0.7452 1.6206 1.7462 1.0398 3.2987 -2.7384 2.6121 0.1526 -0.5301 -1.931 1.1856 -2.0802 1.2323 -0.3823 1.1373 -1.091 1.0892 -0.0937 -0.6052 1.7132 0.7708 -0.8688 0.4278 -0.5569 1.6406 -0.8779 2.755 1.6975 0.8518 -0.9705 -0.4518 -2.8455 -0.9765 0.0167 -0.7883 2.2278 2.5516 -0.5733 -0.4373 -0.3804 -0.1699 -1.0999 0.4591 0.6233 0.5948 1.0468 1.1732 -1.587 -1.3913 1.437 0.4093 1.6228 1.5046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBBAAD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.9659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.263 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18341323440347263461 10948715 1 18046062657819509813 11578080 2 12109202628279812855 12138202 97 17313932147227746134 12423570 1 14967857591189651599 12491281 212 17845663542389677112 12592029 89 17911517593382115205 13024252 1 15285625638298877597 13140716 1 17908972550323358216 14617773 55 17775559823453131416 14817 1 12841263156372904627 15852999 172 15937251076046989867 16945 1 18125410211380645996 18186145 218 17750495313505287989 21501502 16 18339358570045012212 21524375 3 18119519947218282997 22344851 262 17824249621409509983 2334 1 18341324505467569316 23419403 2 16452059273449309067 2748010 2 18339638924103797972 528886 8 18126541604851223751 598444 67 17899156935038884490 81228 2 17168438154390796979 9999458 23 17682127577485379173 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 4.23 2.59 2.22 3.58 0.54 -0.2 -0.63 0.45 -0.13 -0.21 -1.71 0.16 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 767.601 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings 18 6 4 2 0 0 0 0 1 1