24816800 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 53 54 55 56 57 58 59 35 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 30 28 8 15 16 22 16 18 21 18 13 14 18 19 10 11 12 16 13 31 32 14 33 34 15 35 36 37 38 39 40 17 41 19 42 43 20 26 27 23 24 25 44 45 46 47 48 49 50 51 52 53 54 55 28 56 29 57 30 30 58 59 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 15 2 12 17 41 3 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 53 54 55 56 57 58 59 8.3308 1.2686 0.0097 -0.6741 -5.191 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1.4413 -0.9054 -0.3947 0.4936 -0.6209 0.4254 -0.6889 -0.1658 1.6697 2.1169 0.3225 -1.2401 1.5525 1.7885 1.4257 -0.1227 -1.8283 -1.3688 -0.8977 0.3638 1.7517 -1.6911 -1.5604 -0.3804 1.6374 2.1126 1.7574 -0.7442 -1.9691 -0.689 0.3427 -1.3561 -0.4759 0.9664 -1.0362 -1.1494 -0.2272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AACA000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1993 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18410847793991866603 10674148 151 18113899365201403465 11497681 19 18339364068157428886 117089 54 18192717976166560787 12166972 35 17676493852014206844 12522641 126 18194117653645150100 1361 4 18339644413447431882 13673619 4 18202563956409751024 13690498 29 18040711455724401277 13782708 43 18270399370216047938 13914758 101 10953458531479614552 14068700 675 18342460361404211337 14394314 77 18335423405302782601 14556957 393 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18263360464478925009 23569943 247 17832429696918546274 25019877 29 17632579348821307102 2747138 104 18408892823963259344 2838139 119 11169918294555068091 3383291 50 18261396693240727771 34797466 226 16988847190419139796 3552219 110 17988653999175040680 3627633 1 18336827477056824781 3633792 109 11746924370619369388 437815 12 18333733537498157595 44426695 248 14476113565514095743 4461854 278 18060147577997680503 497634 4 18059013861697985040 5219985 9 18260547818502189693 59682541 35 18342451578522872586 5969126 39 17822286864611243093 6691757 9 15195282063055222447 9962374 69 18268986678242239999 999808 66 18342179972964821811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.02 23.3 3.51 1.18 10.84 2.24 -0.01 -19.15 3.6 -1.59 -1.25 -0.53 0.35 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 96 116 77 94 31 34 51 123 45 71 93 114 85 4 72 61 1 126 16 80 122 22 97 76 24 113 67 6 7 60 68 89 118 37 63 105 79 73 82 75 81 109 53 127 86 108 40 83 47 56 13 107 38 50 111 28 100 121 115 84 59 20 10 92 18 23 120 8 90 70 69 95 35 48 65 106 112 124 32 27 12 52 33 43 44 42 58 99 49 102 91 117 21 30 46 41 62 54 26 14 5 19 101 78 17 36 88 119 104 25 64 103 74 66 110 9 3 29 11 15 87 98 125 57 39 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 13 0.3 14 0.3 15 0.28 16 0.66 17 0.06 18 0.78 19 0.3 2 -0.22 20 0.09 21 0.28 22 0.28 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.43 30 -0.15 4 -0.57 5 -0.43 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.66 8 -0.51 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 4 acceptor 1 6 acceptor 1 8 acceptor 4 21 23 24 25 hydrophobe 5 2 8 15 17 19 rings 6 20 26 27 28 29 30 rings 6 7 9 10 11 13 14 rings 30 1 0 1 0 0 0 0 1 1