177236 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 48 49 50 51 52 8 8 8 8 8 8 7 7 6 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 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 21 21 22 22 23 24 26 27 28 29 29 29 30 30 30 9 18 10 25 17 45 17 26 29 27 30 25 26 25 27 10 11 12 17 31 13 15 14 16 19 32 20 33 21 34 22 35 36 37 38 23 39 24 40 23 41 24 42 43 44 28 28 46 47 48 49 50 51 52 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 10 2 9 17 31 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 48 49 50 51 52 -2.2101 0.5278 0.0475 -0.0811 4.3845 4.5492 2.4418 2.5257 -1.631 -0.1585 -2.4055 -1.7993 -3.3804 -0.6763 -2.0831 -3.0645 -0.0712 -1.5196 -4.0816 -0.829 -2.7845 -3.2172 -3.7836 -2.0996 1.8844 3.7774 3.8587 4.5451 3.5441 3.79 0.3926 -3.6363 0.3356 -1.3283 -3.9428 -0.8291 -0.9891 -2.2799 -4.859 0.0415 -2.5565 -4.2062 -4.3303 -2.2181 0.1156 5.6161 4.1719 2.8008 3.0583 3.051 4.478 3.306 0.859 0.2205 2.824 2.9339 -2.0739 1.5859 -0.9402 0.9203 0.2316 0.7466 0.6734 -1.2745 1.6276 -2.0615 0.0921 -1.7575 2.2696 0.4723 2.0279 -3.4258 0.4924 -3.1219 1.4603 -3.9559 0.0606 -1.0689 0.7345 -0.253 -2.8835 2.5842 0.4408 2.0956 -1.7158 -0.6798 -1.1203 -0.3727 1.3338 0.215 2.7825 -4.0749 0.0465 -3.5345 1.7712 -5.0178 3.8015 -0.3795 -3.6323 -3.4119 -2.2861 2.1309 3.1775 3.2576 -1.7707 0.5875 -1.7492 0.5122 1.7426 -1.2662 1.1791 -0.3503 -0.6063 -0.5385 0.6491 -0.8788 0.5082 -0.8924 1.8486 -1.0955 -0.5173 -2.9413 1.6457 -1.1396 2.986 -1.3426 2.8845 -1.3647 0.4673 1.0374 -0.445 0.2316 2.5567 -1.9382 -1.4372 -0.4356 -0.762 1.9492 -1.0844 -2.9019 -3.3546 -3.6879 1.5675 -1.1649 3.9498 -1.5191 3.7699 -1.5592 -1.7059 0.1364 3.0485 1.9502 3.3356 -2.6075 -2.5476 -1.2227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B45400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.7914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16155711014556722806 10764073 3 17390238014215821957 11578080 2 18124284311574796593 12156800 1 17325265943241907270 12160290 23 17775276184176861783 12422481 6 17833834867527951209 12633257 1 18129655301706649824 12788726 201 18057327386553897255 13583140 156 17458907029132602198 14068700 675 17986658467280377007 15064986 96 18051432685536421323 15537594 2 18188213100906691378 15842332 3 18409445921034979962 16728300 4 18116156567577648977 20681651 13 18339629135825675640 20775530 9 17693924598622958255 229495 10 17894912927356018460 23419403 2 14781523866763255933 23598288 3 18262236595479839348 345986 75 18055342794051999227 469060 322 17026008629483641930 497634 4 18270397321178830196 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 572.21 8.34 4.09 2.83 8.34 3.21 -1 -0.83 -3.09 -2.08 1.06 -0.55 -0.36 -5.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1240.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 9 6 11 4 7 3 12 5 10 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 0.34 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.66 18 0.28 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.7 26 0.39 27 0.39 28 -0.15 29 0.28 3 -0.65 30 0.28 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 5 -0.36 6 -0.36 7 -0.62 8 -0.62 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 3 4 17 anion 3 7 8 25 cation 6 11 13 15 19 21 23 rings 6 12 14 16 20 22 24 rings 6 7 8 25 26 27 28 rings 30 1 1 0 0 0 0 0 1 1