2179 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 3 4 7 27 16 28 8 13 29 11 12 17 41 9 10 11 14 12 15 19 20 16 18 23 30 24 31 21 21 22 22 32 25 33 26 34 35 36 25 37 26 38 39 40 42 43 44 45 46 47 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -5.7574 -1.6149 -7.0615 -5.5665 0.5819 4.2694 -4.5952 1.8325 2.6388 2.2458 3.8665 3.4889 -0.7107 2.2483 1.4556 -1.7962 -3.2837 -0.9267 4.6738 3.9059 -3.0776 -2.2081 3.0736 1.8954 4.2889 3.1232 -5.2559 -1.7344 0.6601 1.3069 0.4925 -0.1092 5.6309 4.8643 -3.9082 -2.3574 2.7704 1.2839 4.9406 3.476 -4.6088 -5.2764 -5.9672 -4.257 -2.7492 -1.0078 -1.534 0.2383 -0.6971 -0.2725 0.8946 -0.2542 0.4379 -1.0119 -0.0195 -1.1024 1.2923 -0.8238 1.4773 -0.4434 -2.431 2.3992 -0.6625 -0.8194 -0.4145 -1.8976 2.781 -0.8497 -0.6018 -3.4868 3.6925 -3.2191 3.8834 1.3717 0.5388 -0.3249 -2.6756 2.286 -0.2467 -1.7139 2.9569 -1.0323 -0.575 -4.5119 4.5457 -4.0356 4.8885 -1.4549 0.8565 2.2007 1.7494 0.9372 1.2691 0.3528 -0.7903 2.7578 -1.1697 0.4878 1.0559 -0.8128 -1.02 0.4222 0.0573 0.1688 -0.5666 -0.4595 0.5499 0.2997 0.5246 1.4072 -0.4901 -0.8334 -0.9322 -0.7144 0.8891 -1.3513 -0.0757 0.2586 -0.6929 -0.3622 -2.0664 3.4587 2.0662 0.7847 1.0153 -1.5299 -1.4172 -1.1999 1.5668 -2.4276 0.1135 0.5353 -0.9896 -0.574 -1.9486 -3.0285 -2.077 -1.8423 3.3597 3.0889 4.5173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000088300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.3711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194962934065168670 10693767 8 18131361795804717734 11578080 2 17677634100974092664 11720765 8 18266443331368218116 12166972 35 17917988348176348723 12236239 1 17703791388125823627 12553582 1 18194706799432245722 12633046 712 17972631863900263603 12730499 353 18262804093523928875 12788726 201 17541382337267528226 13009979 54 17632031749307730722 13583140 156 18338525252106263455 13726171 33 15069496819444021182 13782708 43 17676781928234852155 13911987 19 18189639219270364918 15183329 4 18341611465433924295 15324884 4 17606140582609043202 15842332 3 17774184347455352938 16752209 62 16486983881721448803 16988056 13 18333726918822498492 17349148 13 16988843856817656063 17818456 19 17415858906589495576 17844677 252 18411140230104398615 1813 80 17986689082081784030 19311894 1 17762611794289711949 20511986 3 17489298737415714532 21033648 29 17604153747453442025 21304303 282 16835973511301076324 2132832 1 17917712348971860568 21792961 116 17896895261897764974 221357 26 18335697196319204765 22289505 5 18335697222110107492 23522609 53 17702403895800931417 23557571 272 17096100215026533531 23559900 14 18342167873741132387 238 59 18337391668539624138 244849 19 17968390025676262747 25147074 1 17774457005022311025 3004659 81 17917990555594873439 4015057 19 18409174285749061219 46194498 28 18408035212945367799 495365 180 18338507668299014128 59682541 52 18339912763003118751 70251023 43 18338516326858234618 9658208 31 17022906757279817683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 12.52 3.86 1.9 18.65 1.96 -1.73 -0.99 6.76 -7.79 0.6 2.56 0.12 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1197.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 38 48 26 42 43 46 18 40 47 36 32 27 29 24 41 35 13 28 11 39 16 34 22 33 37 45 30 31 15 17 23 12 21 7 14 6 9 44 8 5 25 19 20 1 3 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.33 11 0.31 12 0.31 13 0.1 14 -0.15 15 -0.15 16 0.08 17 0.2 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 0.28 29 0.4 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.42 5 -0.6 6 -0.62 7 -0.76 8 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 6 10 12 15 20 24 26 rings 6 13 16 17 18 21 22 rings 6 6 8 9 10 11 12 rings 6 9 11 14 19 23 25 rings 28 0 0 0 0 0 0 0 1 2