45934147 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 2 24 2 25 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 26 10 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 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 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 4.524 3.5648 -1.6469 -0.3981 -2.956 0.9435 -4.1671 2.152 -5.4721 3.456 -1.6076 -1.6282 -0.4336 -0.4377 -2.9786 -3.0028 0.9768 1.003 -4.1369 -4.1364 2.1189 2.1374 -5.5485 -6.3243 -5.5488 5.374 0.7597 -1.2985 -0.3982 0.4884 0.3937 -0.2499 -0.5396 0.6848 0.2401 -0.0804 -1.0441 -1.0598 1.1606 1.1299 1.0556 1.032 -0.9167 -0.8963 -1.2172 -1.1605 1.3019 1.3376 0.8457 -0.4462 0.9067 0.27 0.016 -0.0022 -0.0108 -0.0332 -0.0006 -0.0215 0.0294 0.0114 0.0021 0.0094 0.875 -0.8856 0.8337 -0.9227 0.8735 -0.8912 0.8495 -0.9063 -0.8318 0.9323 0.9159 -0.8681 -0.9066 0.0255 0.8671 0.0119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BCE64300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.2786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18272370879756705165 14123238 8 17847061090725400573 15242433 33 18413671326629223342 15501527 16 18335138636587672877 17834072 33 18341331205510965165 17834076 25 15052015671220678364 18342897 14 17988926677947653313 190213 19 17821731636850321965 20279233 1 17603873303632794970 20645477 70 18338798914563972814 20719005 15 18410575085000669543 22485316 2 18411416224180814167 23402539 116 17989200443922330349 366044 4 18334575754905166603 42 15 18410575071962884335 42788 4 18410575089364293061 522135 26 18411419501451708198 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 11.15 0.92 0.6 4.77 0.11 0 -0.04 0.1 -0.52 0 0.08 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 348.551 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.3 Conformer RMSD 7 2010.05.05 0.6 Diverse Conformer ID List 6 2012.02.08 1 160 10 154 11 110 166 52 25 155 17 158 34 146 124 163 22 90 151 24 33 78 13 162 19 119 91 165 46 58 144 93 156 14 6 138 7 113 99 2 147 104 27 153 8 35 85 149 47 3 167 56 62 134 61 75 159 16 122 66 135 9 23 48 161 103 83 18 80 105 87 44 20 145 164 82 116 63 157 59 39 31 4 72 152 102 123 112 84 70 92 54 5 109 40 21 57 137 68 97 77 71 79 12 127 121 101 42 129 73 81 130 108 15 148 139 98 89 51 142 26 74 37 143 55 65 88 132 30 94 53 50 45 106 150 64 136 120 69 107 28 133 29 36 67 41 118 100 131 141 60 32 96 95 115 140 117 86 38 126 76 49 111 114 125 43 128 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 10 0.66 2 -0.57 26 0.5 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 9 hydrophobe 3 1 2 10 anion 3 3 5 7 hydrophobe 3 4 6 8 hydrophobe 10 0 0 0 0 0 0 3 1 1