57812799 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 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 17 17 17 18 18 18 10 12 13 16 14 25 15 26 14 15 16 17 16 10 11 20 13 14 12 15 19 21 22 23 24 18 27 28 29 30 31 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 9 13 14 3 1 11 9 12 15 19 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 -2.1112 1.512 -0.3773 -4.1054 -1.214 -3.2921 4.0439 3.0409 -1.5973 -0.9842 -2.4334 -3.2667 0.3918 -0.8857 -3.2999 2.9909 5.2672 6.3206 -1.8042 -0.8882 -4.1135 -3.6466 0.3281 0.8366 -0.3031 -4.6847 5.5956 5.1051 5.9982 6.4806 7.2706 1.4405 0.1142 3.177 -2.5626 2.0273 -1.9099 -0.5978 -0.0853 -0.1806 0.9384 -0.9192 0.0908 0.5867 2.076 -1.8303 -0.208 -0.871 -1.2862 -1.5271 -0.7888 0.4717 -0.3255 -0.2497 1.4362 3.9343 -3.1672 0.0302 -1.6792 -2.1759 -0.4949 -1.503 1.5615 -0.556 -0.1361 0.4579 -1.9177 -1.5691 -0.4232 1.5761 -0.4925 0.2263 0.4557 1.2314 0.7852 -0.7416 -0.3496 0.3577 0.2694 -0.7354 1.1183 -0.8997 0.6501 2.169 1.4917 1.3171 -0.7551 -0.0531 0.799 0.9911 -1.2863 -1.4752 -0.2391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0372273F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.0432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18261961730853150336 10989021 7 18336546139470724001 11046707 91 18410855464634314162 12553582 1 18186796993557839426 12633257 1 17059789882969849979 12916754 54 18411702093341669800 13214271 11 17060339578675242280 13288520 33 18410297999412184538 13583140 156 16487255439454980474 13675066 3 15913327966748609994 14251751 93 18263925428482195338 14251764 75 12037653906268046287 15534591 1 9223236243164181869 1813 80 18337686311632675087 19765921 60 9367085349636833565 200 152 17240488004866265088 20361792 2 18187645859832204089 20671657 53 18189333653267533407 21339142 126 18261678073463613833 21339142 36 18335976497847641829 21426921 1 18335421206232151492 22112679 90 18265916763898274789 22620623 9 18190718926191574029 23402539 116 18040721346622600770 23419403 2 17770464785940360593 23557571 272 18341332189190539700 23559900 14 18059565927502535273 23598288 3 17896341137368725645 3268164 11 17822292340994835604 3286 77 17703787076242000162 59755656 520 18054790572652433801 603831 33 17531240626480186466 6049 1 18200860817383606888 7970288 3 18337957916538344786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 337.93 10.05 2.56 1.41 18.88 0.49 -0.13 -8.1 0.19 -3.12 -0.73 -0.72 0.4 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 656.981 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 19 60 77 79 55 87 46 75 29 61 89 50 52 88 56 21 78 91 86 67 33 70 48 74 69 47 22 45 36 82 83 40 85 41 57 27 18 63 66 68 34 23 90 24 2 59 58 64 76 71 51 39 80 65 28 26 20 54 81 72 49 35 25 38 73 37 84 12 15 42 43 9 31 14 11 7 5 44 32 4 13 53 16 6 17 8 10 62 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.46 10 0.56 11 0.33 12 0.23 13 0.23 14 0.66 15 0.66 16 0.86 17 0.28 2 -0.37 20 0.36 25 0.5 26 0.5 3 -0.65 4 -0.65 5 -0.57 6 -0.57 7 -0.43 8 -0.57 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 3 3 5 14 anion 3 4 6 15 anion 5 1 9 10 11 12 rings 18 2 1 1 0 0 0 0 1 1