5983 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 8 8 7 7 7 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 3 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 20 20 20 17 19 19 7 10 13 7 11 15 19 20 38 7 8 9 12 21 10 22 23 11 14 24 25 16 26 27 28 29 30 31 17 32 33 34 35 18 36 18 37 39 40 41 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 6 7 8 9 12 1 1 7 3 6 4 21 2 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 3.1345 3.2688 -3.25 -2.2173 5.1194 -1.7224 -2.8316 -1.727 -0.4849 -3.0876 -0.8472 -2.0015 -4.6063 0.8391 -2.8841 0.1362 1.8245 1.4753 3.8038 6.0582 -3.6819 -1.5863 -0.9389 -3.1011 -3.8615 -1.2065 -2.0649 -2.9468 -4.8703 -4.6919 -5.3478 1.0999 -2.5385 -3.9641 -2.7076 -0.1121 2.2488 5.4457 6.4281 6.8917 5.5913 0.3073 -0.4833 -0.7827 1.384 -0.5333 -0.8243 0.0562 -2.1532 0.003 -2.1754 1.262 -1.0151 -0.5012 -0.3389 2.4926 2.2048 0.609 1.8731 -0.263 -1.1217 0.1605 -3.0215 -2.1858 -2.8619 -2.4828 -1.5973 -0.0537 -1.545 -1.1477 0.5293 -0.6551 -1.3185 3.448 2.4428 2.487 3.1905 2.6089 -0.3054 -2.0533 -0.4268 -1.3233 0.8004 -1.3821 -1.007 -0.0244 0.0161 0.839 0.1433 0.0775 0.6162 -0.5933 0.1219 2.3333 -1.4548 0.8518 -0.6563 -0.1411 0.5813 0.0882 -0.2994 -0.9106 0.8328 0.7299 -0.6863 -1.4456 0.1214 2.8132 2.8563 2.4944 -2.2991 -1.8125 -0.6627 1.2391 -0.248 -0.4842 -1.7367 -0.5216 -0.1182 0.9502 -0.4757 -1.0387 -1.8775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000175F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.0844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.949 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17677907724919703571 10968037 57 18131077055703184926 11046707 91 18273500074383615698 11315181 36 18060421275415202272 11578080 2 17559378361891393097 12363563 72 18412269466815747062 12553582 1 18334012800387434722 12892183 10 14404913453481216534 12916754 54 18131069393449529633 12954195 1 18271516491225653013 13288520 33 18202284697462072190 13583140 156 14692293902385739554 14790565 3 17620760483401789464 14911166 2 18187356645187197961 15163728 17 16082756025498590287 16752209 62 18261943081435218849 16945 1 18262502780625924233 17870717 6 18412549786309332758 18186145 218 17823676733582143495 18927931 339 18337124384377712478 19141452 34 18131079229004005491 19784866 240 17917996113393005839 19862831 5 17748820847648779498 200 152 16988839501372684047 20374829 77 18413384341473222414 20645476 183 17240771631342256737 20871999 31 18333730191397069116 21033648 29 12757442687089909974 21069387 34 17917427696019907399 21267235 1 18410013273672777423 21637258 2 16271630278962507783 22079108 93 10809341127037110231 22182313 1 17679869485444144785 23379529 103 18125437763754833175 23402539 116 18187650163837691300 23403322 49 18343022181612330990 23557571 272 18272090466111806820 23559900 14 18269262612215149864 2748010 2 17827075418233551841 3286 77 16917064511834982010 3759504 43 17241050899127867873 474 4 11241971499157524910 4921388 177 17168159943826757538 559249 180 18116146667657139954 59755656 520 17915183412673992009 9709674 26 18265327502732293361 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.91 9.23 2.29 1.35 13.41 0.75 0.35 -4.01 -4.34 -1.69 -0.3 -0.72 -0.49 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 824.629 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 30 26 8 35 19 34 21 12 24 11 13 10 27 32 29 22 7 17 9 6 18 31 28 25 33 16 23 14 20 15 4 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.23 10 0.27 11 0.1 13 0.27 14 -0.15 15 0.37 16 -0.15 17 0.08 18 -0.15 19 0.78 2 -0.57 20 0.3 3 -0.81 32 0.15 36 0.15 37 0.15 38 0.37 4 -0.84 5 -0.73 6 0.14 7 0.64 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 5 3 6 7 8 10 rings 5 4 6 7 9 11 rings 6 9 11 14 16 17 18 rings 20 2 2 0 0 0 0 0 1 2