86412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 6 6 6 7 8 9 9 10 10 11 13 13 13 5 7 12 13 12 5 8 7 9 12 8 10 11 14 11 15 16 17 18 19 1 1 1 1 2 2 1 2 1 1 1 2 2 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 -1.1177 3.1673 1.8572 -3.0826 -2.7664 0.4986 -0.7369 -1.9553 0.4906 -1.9343 -0.7069 1.7578 4.5285 1.4088 -2.8619 -0.6904 4.5778 4.397 5.472 2.0197 -0.3613 1.5542 0.4703 1.7522 -0.3137 0.3432 -0.3426 -1.7092 -1.7507 -2.4194 0.4099 0.3474 -2.2862 -2.3154 -3.5042 1.429 0.1366 -0.0944 0.1102 0.7463 -0.4877 0.0602 0.1221 -0.0365 0.0169 0.0003 -0.1092 -0.0735 -0.1274 -0.0161 -0.2055 -0.1812 -0.09 -0.1906 -0.0543 -1.2702 0.1254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001518C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.8257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.291 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18271802488607461608 10967382 1 18338797797376038378 12251169 10 18334012800165816696 13024252 1 14056711353379033607 13380535 76 18339640044984864487 14144814 61 18408318891577884970 14325111 11 18411135818793196672 14993402 34 18334853909687196748 15669948 3 18339355361878547754 15775835 57 18333452019403046864 16945 1 18410577270928208583 17804303 29 18341894100083388274 193761 8 17834955656698101985 20510252 161 18272090534398546376 20645476 183 17823154443720409086 20871998 184 18200314445349781175 21501502 16 18266741479249560388 21524375 3 18411979122657833999 2334 1 18122624126209305541 23402539 116 18271796960852598615 23463225 33 18262231093827134914 23552423 10 17972033914489851246 23559900 14 18202001028543121704 2748010 2 18124308573917988679 305870 269 18192711142033653275 3071541 12 17693099560979183095 43471831 8 18335696109645558098 528886 8 18411131416108833531 54173680 148 18265897045502900370 5706482 22 18340477889945886891 6333449 129 18341891904711534671 7364860 26 17840022936217755287 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.4 5.48 2.33 0.68 5.45 0.38 -0.04 -1.41 -0.17 -1.48 0.1 0.23 0 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 530.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 13 12 14 10 9 5 7 4 6 3 2 8 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 0.18 10 -0.15 11 -0.15 12 0.62 13 0.23 14 0.15 15 0.15 16 0.15 2 -0.37 3 -0.57 4 -0.23 5 -0.22 6 0.09 7 0.04 8 0.23 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 13 hydrophobe 5 1 4 5 7 8 rings 6 6 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 1