25457 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 16 8 8 8 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 2 3 4 17 52 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 19 18 43 44 20 45 46 47 21 48 22 49 22 50 51 1 2 2 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 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 4.4849 4.6558 5.4704 3.073 -2.2531 -3.4858 -0.9019 -4.8092 0.3243 -6.0366 1.6392 -7.3601 2.8541 -8.593 4.1473 -9.9126 4.9381 -11.1063 4.5198 6.1282 5.7098 6.5139 -2.236 -2.3604 -3.4183 -3.4759 -0.9387 -0.7713 -4.8532 -4.8419 0.3928 0.1813 -6.0087 -5.9898 1.563 1.7332 -7.4021 -7.3884 2.9224 2.6806 -8.5544 -8.5574 -9.9681 -9.9585 -12.0399 -11.0953 -11.105 3.9013 6.7785 6.01 7.4405 5.5684 1.8392 2.3079 2.5735 1.8992 0.0224 -0.0503 -0.2019 0.0859 -0.196 -0.0668 -0.4852 0.0897 -0.46 -0.1219 -0.8257 0.0623 0.1489 -0.1467 -2.1621 -0.2206 -2.5314 -1.5607 1.0004 -0.7261 0.7356 -1.0091 -1.1641 0.5672 -0.6721 1.0644 0.7825 -0.94 -1.0532 0.6787 -1.4954 0.1651 1.0912 -0.6275 0.4931 -1.1863 0.5815 -1.1308 -0.648 1.0701 -0.0112 0.5708 -1.157 -2.9283 0.5095 -3.5749 -1.8487 2.2346 -0.1875 1.3682 -0.9653 -0.5273 0.6383 -0.2692 -0.0522 0.4873 0.8663 -0.4188 0.1345 0.3371 1.0708 -0.5462 0.3837 0.2041 -0.2065 -0.7152 0.3608 -0.8335 -0.2663 -0.8635 1.1353 1.4337 -1.0312 -0.8022 -0.5786 -0.8237 1.279 0.982 1.3569 1.6596 -0.8978 -1.222 -0.2926 -0.735 0.7827 1.1668 1.603 1.8782 -1.3873 -0.9757 1.037 0.6325 -0.1603 -1.5419 -1.1364 0.8197 -1.3059 -0.2902 -1.3512 1.7344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000637100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.1718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18202563973974819799 11135609 127 18271802493039884360 11607047 191 17914876868738053584 11638347 137 12319739154970233175 12089408 11 18060137649123937313 13533116 47 18342458145148150448 14251764 18 18131634487720623577 14251764 46 18202282489675113895 14933364 13 18260268542907099317 150020 25 17894916231124560635 15152005 1 17411349711180350382 15510794 2 18259990388721311347 16120349 18 18409728474317312445 1754911 235 18186234027695744479 20157964 124 18407760348250327234 20554085 129 15430033271014754729 21095086 128 18202280300207027303 21315759 40 17703792505402571379 21315763 28 18341332211124130073 21360442 33 18116146675989456634 21360442 67 18187085048726063387 21362267 313 11963652398031976605 221357 26 18261394417128800628 23523788 1 17687431622644317738 246663 6 17846498119861866067 5283156 175 18060138726469716571 59520757 100 15913036677407677981 59521099 67 18131349713914469016 59682541 52 18408608041603384634 67123 10 18334294280671916407 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.99 32.48 2 0.98 101.37 0.6 -0.07 -3.12 7.51 -6.92 0.15 -0.59 0.14 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 846.534 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 3 6 75 122 22 126 179 174 141 127 96 182 60 117 94 104 39 131 36 53 149 173 29 24 167 158 10 108 91 183 48 51 45 18 95 120 175 110 42 13 165 147 178 111 113 92 20 136 54 5 114 58 132 140 137 7 77 87 169 171 168 57 176 28 27 8 41 123 16 11 153 73 35 59 33 81 49 154 26 119 103 148 76 101 142 47 55 100 21 172 9 37 181 89 98 82 93 50 145 151 15 72 144 160 121 84 102 177 2 124 19 130 133 40 44 38 31 12 80 71 30 17 69 83 34 163 88 105 129 70 115 65 184 23 109 118 135 25 64 112 67 85 156 159 150 134 86 106 90 63 46 162 157 14 56 99 52 170 125 4 61 139 68 166 32 79 161 146 155 164 62 66 180 107 143 97 116 74 138 152 43 78 128 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 1.49 13 0.14 15 -0.14 17 -0.01 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 3 -0.65 4 -0.65 48 0.15 49 0.15 50 0.15 51 0.15 52 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 15 17 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 1