4583925 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 7 7 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 3 9 9 10 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 24 25 12 26 27 28 29 30 1 2 2 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 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 -0.3138 2.0273 -0.9881 -1.2677 -2.2683 -2.3526 -3.3479 -3.6266 0.8552 2.587 4.1065 4.5889 -0.3528 -0.3552 -1.5962 -2.665 -2.0485 -1.9819 -2.5793 -4.2705 -3.036 -4.0764 -4.3578 2.3129 2.1995 4.5142 4.5046 5.6823 4.2771 4.2002 0.6711 0.5202 0.3879 -1.1122 1.2198 -1.5766 0.7419 -0.7495 0.593 0.159 0.0924 -0.9468 0.6839 -1.6955 -1.3407 1.1601 2.2765 -1.5062 -2.6331 1.308 0.9495 -0.9358 -1.0686 0.9067 -0.8131 -0.1462 1.0731 -0.9992 -0.6985 -1.9398 0.6992 0.6304 -0.5753 -0.6748 -0.6584 0.2965 0.3125 0.1562 0.6542 -0.674 -0.5842 0.4178 -1.4237 -0.5039 -1.6971 -1.68 -0.4645 1.3263 0.1138 0.1414 1.3433 -0.8268 0.9074 -1.4302 -1.0077 -1.5733 -0.298 0.4073 1.437 0.1702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0045F1F500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.3185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.412 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 17632579361711099488 10465860 250 18130783443539006640 10751810 167 18334862718496250708 11062470 55 12391511979475094396 12186901 62 18040711438064464517 124424 183 17989485216821929409 12932764 1 17749657554406908808 13024252 1 15502373431267226565 13296908 3 18201712994375909696 14252887 29 16558758901550398982 14577589 140 18060420235342104639 14993402 34 17749665272974453095 15375358 24 17346877828112183188 17834074 16 18409452466285823998 18186145 218 15719111379321343668 190213 19 17603585248512946516 19422 9 18187370964360197620 1986462 14 18408603656056504101 20201158 50 17846785096032150814 20279233 1 17418374692668401678 20281407 28 17489592268475946646 20645464 45 17918279757465162663 20645477 70 16916789518523064668 21119208 17 17603302656865863942 22485316 2 18341893013250998930 23402539 116 17240478092356098084 23559900 14 18271803502620351688 58051976 100 18260833691620181662 81228 2 17058672680688481272 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.99 8.08 1.32 0.91 7.49 0.3 0.03 1.59 -0.08 -0.86 0.01 0.15 -0.06 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 459.529 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 45 43 21 3 40 30 39 46 38 8 2 22 49 41 28 48 17 31 44 33 9 37 50 24 29 4 7 12 34 27 13 19 23 5 16 25 35 11 18 47 20 36 6 14 42 10 26 15 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.55 10 0.25 2 -0.55 3 0.25 9 0.6 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 3 1 2 9 cation 6 3 4 5 6 7 8 rings 12 0 0 0 0 0 0 0 1 1