36735 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 11 12 14 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 25 26 26 27 27 28 29 30 7 8 9 10 8 12 13 22 14 15 16 22 25 26 23 39 24 40 27 43 31 47 48 49 25 28 29 28 32 42 29 30 31 32 32 44 45 46 24 25 33 26 34 35 27 36 37 38 30 41 31 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 23 5 25 24 33 2 1 24 6 23 26 34 1 1 25 4 17 23 35 1 1 26 4 24 27 36 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 4.5676 3.7267 1.8203 -0.3068 -1.0467 0.277 3.2578 4.1191 4.6689 5.8196 -5.1917 5.1673 2.7032 1.8335 1.5742 0.7237 -1.9933 -4.1193 -2.5206 -5.7561 -6.2096 3.3681 -0.3296 0.7635 -1.2023 0.9638 2.0153 -3.267 -1.5808 -3.5793 -4.8897 -5.3771 0.0894 1.6571 -1.9049 1.2218 2.1072 1.7307 -0.4072 0.9865 -0.5892 -3.8899 5.0581 -5.9072 -7.1536 4.0941 5.5302 0.985 0.6839 -0.8884 1.1205 2.9864 -2.0362 -1.8817 -3.9309 -1.8128 0.5792 -0.7083 -1.4088 2.6113 1.0554 0.2445 2.8238 4.5855 2.1858 -0.5602 -1.0115 1.4496 0.726 -1.2379 2.7235 -1.6048 -2.6164 -1.7484 -2.4666 -1.4257 -0.2839 0.5257 0.9378 1.5163 -0.4488 -0.5949 -2.4651 -2.5861 -3.4262 -1.3517 -0.4334 -1.8858 -4.5555 0.5928 -1.9186 -1.4326 -2.1384 -0.9417 3.3092 0.178 2.893 4.9447 0.8572 -1.131 -0.4204 1.3815 -2.1326 -0.9352 0.6377 0.3479 2.4617 0.2126 0.9963 -1.878 -1.8029 1.1949 -0.5641 -1.0702 0.6025 -0.4898 1.4537 -0.2281 -1.4499 -0.9399 -0.947 -0.6642 0.2905 0.8406 1.1986 0.2368 1.3431 0.7575 0.5375 -0.6971 -1.0152 -1.2753 0.2057 1.3032 2.2876 0.8338 -2.865 -0.7068 1.7699 -0.8823 2.9965 -1.8048 -1.6727 -0.5297 -2.1247 1.6823 -0.3627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008F7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -3.924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.909 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16896514888989392279 11578080 2 17604420783726102293 12166972 35 18341609304579986994 12422481 6 18116146662729234709 12633257 1 17749106664769179890 13583140 156 17896049912636430811 14117953 113 18267022747803999724 17980427 23 18341608166972874343 18681886 176 18343573049485359866 20764821 26 18044940069295919285 21033648 144 18113615733375630373 21298829 104 18410012139279691864 21860390 5 18337679611241308142 4409770 3 15673808897048615271 445580 8 18338797819341446362 474 4 18335424530273257107 513532 50 17989210335316233774 6609424 69 16897422582962313489 6669772 16 17484784250141240337 8509985 295 18333167267514066800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.91 12.36 4.14 1.71 7.46 2.17 0.06 2.47 0.63 -2.33 0.66 -0.96 -0.22 -2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 15 168 54 133 157 86 5 19 131 130 111 38 96 150 156 36 102 173 68 33 28 98 128 43 88 101 89 135 140 114 79 161 16 120 25 155 147 123 34 109 41 24 180 75 44 117 137 91 29 142 6 72 4 148 17 83 81 27 58 153 149 13 170 182 62 71 113 95 87 126 132 20 60 21 66 145 23 74 178 7 59 56 112 90 18 154 121 129 92 51 99 171 97 42 119 10 53 26 22 82 164 103 141 14 63 127 61 125 73 2 57 160 166 32 65 106 39 138 158 146 47 46 45 179 118 3 100 115 49 50 108 136 84 107 64 31 11 30 143 177 110 70 172 77 78 159 8 144 163 176 94 76 37 80 152 124 35 40 9 67 69 175 165 122 169 139 162 52 48 181 55 12 167 134 151 93 116 85 105 174 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 1.51 10 -0.7 11 -0.57 12 -0.77 13 -0.7 14 -0.77 15 -0.77 16 -0.7 17 0.05 18 -0.53 19 -0.57 2 1.51 20 -0.66 21 -0.85 22 -0.9 23 0.28 24 0.28 25 0.54 26 0.28 27 0.28 28 -0.07 29 0.04 3 1.51 30 0.14 31 0.87 32 0.55 39 0.4 4 -0.56 40 0.4 41 0.15 42 0.4 43 0.5 44 0.4 45 0.4 46 0.36 47 0.5 48 0.5 49 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.54 9 -0.77 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 21 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 18 donor 1 20 donor 1 21 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 3 17 19 29 cation 4 3 14 15 16 anion 5 17 19 28 29 30 rings 5 4 23 24 25 26 rings 6 18 20 28 30 31 32 rings 32 4 4 0 0 0 0 0 1 18