442397 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 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 19 19 7 11 6 29 17 32 18 33 20 34 7 8 21 10 22 9 23 24 11 12 14 15 13 16 25 17 26 18 27 19 28 17 30 20 20 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 6 2 8 7 21 2 1 7 1 6 10 22 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 0.6582 -0.6087 5.0006 -3.8819 -5.5647 0.2021 -0.1441 1.6676 2.54 -1.5955 1.9961 3.9253 2.8219 -2.081 -2.4369 4.7497 4.1976 -3.4151 -3.7709 -4.2601 0.0368 0.0342 1.7929 1.9761 4.369 2.3869 -1.4244 -2.0705 -0.3491 5.8215 -4.4184 4.4517 -3.1588 -5.9952 0.5377 -2.8889 2.4139 1.187 0.9617 -1.7431 -0.6391 -2.1365 -0.9253 -0.2093 0.3216 -1.0403 1.4437 0.2983 -0.3241 0.0785 1.3208 0.6934 0.0707 0.5794 -1.404 -1.0072 -2.7662 -2.744 -2.0035 2.4114 0.3996 -0.7188 -3.5699 -0.0255 -0.0234 3.1879 1.1914 0.8111 -0.3553 0.2275 -0.1932 2.0471 -0.1532 0.4657 -0.5433 0.3002 0.1675 -0.4359 -0.1598 0.3446 -0.2695 0.7671 -1.5402 0.2229 -0.0802 0.8663 -1.4407 -0.2376 1.4957 -1.5639 -0.5901 1.1601 0.5841 -0.5086 1.6273 -2.4838 0.8713 0.3681 -2.3085 -0.4068 2.6974 -1.0122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C01D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.6564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17688303487392112402 11089746 13 17917427670820251056 11471102 20 18335979796867386494 11543360 7 16486970752022028308 11796584 16 15410899526971302942 12236239 1 18131627855631598967 12390115 104 18119261803279137412 12403259 415 17822004272694673789 12633257 1 18334846226365335034 12644460 14 18114175294758474578 12916748 109 17131834270099152639 13140716 1 18261388992648539482 13583140 156 15647593662482593148 13631057 29 18197206169598001895 13675066 3 17167579393133968166 14386348 63 17095808728691753315 14739800 52 17488721485706157544 14848178 96 18197210558975554336 15196674 1 18335699490011205366 15309172 13 18260547814038345783 15342168 16 18334861640306634917 15375358 24 17458621190405652949 16988056 13 14676292400772553433 1813 80 17696759857032950510 18186145 218 18410012126552434862 204376 136 18334575758656684774 20645477 70 18188481372447091342 21033648 29 17749935722364485468 21033650 10 17058959726227185992 21524375 3 18343863316164958599 21618674 53 17989212529654411011 22079108 93 18411140272795758027 22854114 59 18186520994817197039 23184049 59 18186802478505239700 23366157 5 17271462205478562847 23402539 116 18060411426216416020 23402655 69 18271802462742407110 23559900 14 18341330085468577384 335352 9 18408602561847594358 34797466 226 15267057098909188592 350125 39 17974575997936359298 4340502 62 18334585616508631515 474 4 18412825772127863242 5104073 3 18116142445904417296 602551 16 15357708504061629792 6034566 193 17753344350450545012 633830 44 18272097054132768166 76465 3 9583252625750477084 77492 1 17988072301715498431 8272917 22 18339641122837111191 9981440 41 17052146275702326488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 10.55 2.04 1.13 1.04 0.75 0.11 -5.92 0.38 -1.89 0.24 1.57 -0.18 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 841.79 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 7 11 10 12 5 9 4 2 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 -0.14 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.68 20 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.53 6 0.28 7 0.42 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 6 1 6 7 8 9 11 rings 6 10 14 15 18 19 20 rings 6 9 11 12 13 16 17 rings 20 2 2 0 0 0 0 0 1 23