10144 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 8 17 12 17 14 10 19 6 7 8 9 10 11 15 12 13 16 14 14 18 13 22 20 23 19 24 25 26 21 27 28 21 29 30 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 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 30 1.3052 3.5609 -2.6788 -0.1642 0.2476 0.5733 -1.1861 1.3396 1.9229 -0.4013 -2.1949 2.6466 2.9688 -1.8259 -1.6292 2.1931 2.7001 -3.5604 1.1282 -2.9904 -3.955 4.008 -0.9403 3.2104 2.914 2.9139 -4.3272 1.2963 -3.2904 -5.0094 -2.7352 -1.9317 2.3986 3.2196 -0.5006 0.8865 -0.9036 -1.3704 1.3422 1.886 0.0857 -0.9213 0.417 1.5198 -2.2396 2.7148 -3.0797 -0.2423 3.5986 -2.571 -1.5737 0.7318 -3.0761 3.095 -3.6817 -3.6824 0.5277 4.6704 -3.6152 -1.8322 0.0011 0.0013 0.0009 0.0003 -0.0006 -0.0004 -0.0006 -0.0002 -0.0006 0.0002 0.0006 -0.0001 -0.0005 0.0008 -0.0021 -0.0009 0.0009 0.0012 -0.0004 -0.0014 0.0004 -0.0003 -0.0038 -0.0011 -0.8896 0.8909 0.0023 -0.0004 -0.0025 0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17618757200062147482 10411042 1 18338798909826224999 10616163 171 18339365291631881135 10693767 8 17986679379344487454 10967382 1 17978228584159021030 1100329 8 18194403281965732873 11578080 2 17416660562651908553 11680986 33 18340757161462079736 12553582 1 18338804411684092742 13140716 1 17979073013457986673 138480 1 18410856585573195108 14178342 30 18340759399372403328 14223421 5 18337669823279631629 14790565 3 17688604074941446749 15042514 8 17977104552605715563 15442244 35 18411983533525950067 16945 1 18410855503225729189 193761 8 18410573998168553121 19591789 44 17545606007541872830 19930381 70 18121778593515507179 20028762 73 16687396581743202878 20510252 161 17405982960358207312 20645477 70 18119236510074306311 20739085 24 17757009048591549513 20775438 99 17620138422540772975 20905425 154 18341337772394622132 21267235 1 18267031720212629431 21421861 104 18261388983477953779 21501502 16 18410297990568853941 221490 88 18336271252863114715 23184049 29 18266458707134691086 2334 1 18338517434996388909 23366157 5 18113899403049246684 23419403 2 17536551357857626676 23559900 14 18339633525002690320 2748010 2 18339356340803985245 3084891 72 17617931440135514997 3091708 16 9284411974753246514 335352 9 18266459798114199029 350125 39 18265897037182159952 352729 6 17401204469611696078 394222 165 17247506393666467656 43471831 8 18049722120157945537 54173680 148 18050286960197754802 589210 1 18410292527518321893 7364860 26 18339362001470550570 7832392 63 18339643330523783859 81228 2 18125163736108352266 9709674 26 18337110176219929635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 5.68 4.39 0.6 3.65 0.35 0 -1.85 0 -2.6 0 0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.095 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 0.4 11 0.09 12 0.08 13 -0.15 14 0.4 15 -0.15 16 -0.15 17 0.56 18 -0.15 19 0.16 2 -0.36 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.62 8 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 8 12 17 rings 6 4 6 9 10 16 19 rings 6 5 6 7 10 11 14 rings 6 5 6 8 9 12 13 rings 6 7 11 15 18 20 21 rings 21 0 0 0 0 0 0 0 1 1