617227 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 31 32 9 9 9 8 8 7 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 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 20 20 15 32 15 9 13 27 8 9 10 21 11 12 22 15 23 14 24 25 13 16 14 26 17 28 18 29 19 20 19 30 31 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 7 8 9 10 21 3 1 8 7 11 12 22 3 1 9 6 7 15 23 3 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 31 32 4.137 2.6562 2.759 -2.6518 -0.4644 0.0055 -2.3448 -1.8927 -1.3598 -2.651 -0.3916 -2.6011 0.4783 -3.0088 -1.4089 0.1425 1.8614 1.5189 2.3786 2.8375 -3.3101 -2.2721 -1.6135 -1.7912 -3.4866 -2.7478 0.6688 -3.5127 -0.5156 1.9174 3.4476 -2.7053 0.1294 0.6429 1.7736 2.7628 2.4624 0.9525 0.2408 -0.9259 1.4012 -0.4011 -1.1149 -2.0833 -0.1841 -1.7963 2.2529 -2.2248 -0.4241 -2.4363 -1.5399 0.5124 0.6036 -0.7589 2.0546 -0.4029 0.1083 -3.0437 1.6025 -2.4934 -2.9378 -3.3019 -1.7275 3.322 -0.4405 -1.9398 -0.0852 0.9509 1.5171 -0.6383 -0.3741 0.5375 -0.4621 -1.7403 0.6014 -0.1145 0.0029 -1.355 0.7706 1.2803 0.0478 1.3296 0.7061 -0.5947 0.0123 1.5531 -1.306 -2.4182 -2.2302 0.3599 -1.043 -2.0084 1.7711 1.8505 0.751 1.7551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00096B0B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.1011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18049163563987710155 11578080 2 17831255542051559477 11640471 11 18192437372239080912 12035758 1 17400355045424112945 12553582 1 18200016473931441247 12788726 201 18201711817929436325 13027679 85 18120944060053040699 13140716 1 18116716214363641658 13538477 17 18268989787028045673 14617773 55 18339071593125498675 14787075 74 17907007735897951244 15279307 12 18264778648834903905 15906896 17 18128534869456620653 16752209 62 18057308497603766501 16945 1 17896600785141886903 18981168 100 16371879277674210422 19765921 60 17677031530369696899 19868273 325 18202281441829369509 200 152 18337943588621507566 20510252 161 18190470556706586632 21197605 99 16461070273556156301 21501502 16 18336542703607579138 22182313 1 16746198442575351243 228727 97 18409448106920067551 2334 1 18259704488767495730 23402539 116 18340204189276492628 23419403 2 15602634928512986133 23557571 272 17631716206391666554 23558518 356 18339372966760090288 23559900 14 18190749829225287940 2748010 2 14803770551673899746 353137 74 18261107491184424530 394222 165 16951108699219443720 5262128 65 18342468027746651150 6786 2 16049339641883795985 6992083 37 17472682642470716883 7832392 63 18122343476198846138 81228 2 18268167485421850896 90525 40 18054223233342279431 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 373.05 5.07 2.96 1.45 2.31 0.58 -0.24 -0.13 -1.86 -1.04 1.39 -0.2 0.12 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 825.172 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.34 10 0.14 11 -0.14 12 -0.29 13 0.1 14 -0.29 15 0.66 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 1.16 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.5 4 -0.65 5 -0.57 6 -0.87 8 0.28 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 15 anion 5 7 8 10 12 14 rings 6 11 13 16 17 18 19 rings 6 6 7 8 9 11 13 rings 20 3 0 3 0 0 0 0 1 1