54691658 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 16 16 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 15 16 16 17 17 19 19 19 20 22 22 23 23 24 25 27 27 27 28 28 28 12 14 14 19 15 37 20 27 24 28 18 21 11 18 29 16 21 33 26 12 13 15 14 26 17 20 22 18 30 21 31 32 23 25 34 24 35 25 36 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -2.2389 -1.7188 -2.818 2.2694 5.0369 -3.4381 1.1401 -2.9166 1.3898 -2.2692 -2.6318 -2.6094 -2.3452 -2.1109 -2.867 2.3169 -3.1436 -3.1812 -0.094 2.7387 0.8762 2.8091 3.653 4.1455 3.7236 -2.3032 1.0882 5.4985 -2.9287 -3.35 0.2758 -0.1824 1.0762 2.5318 3.9829 4.0659 -3.0137 0.6597 1.342 0.3463 6.1994 6.0542 4.6803 0.7929 3.5177 -2.0916 -0.6574 -2.0272 -3.4218 3.1491 -1.2152 1.5816 2.2267 -0.2363 -0.5655 1.1313 1.8113 -1.8765 0.6573 -2.8289 -2.5244 3.4569 -0.4438 2.7188 0.8561 -1.3457 -1.1465 -0.0455 1.7363 -1.4461 -1.7636 -0.9549 -3.8522 4.4783 3.0056 1.3664 1.6797 -2.2041 0.1675 -3.0309 -1.2702 -2.5066 -1.179 -2.5627 -0.8211 -1.8043 1.7228 0.5371 2.5861 2.5372 -1.0907 -1.9481 -0.6637 -1.5238 1.0682 -3.1755 -0.5826 0.757 -0.8269 0.3489 1.2307 0.5298 0.3242 -1.1474 1.3537 1.2753 0.4564 -0.7602 0.7308 -0.559 -1.3045 -2.1242 2.6632 -2.4149 -2.5049 0.6191 1.4885 2.3456 2.0118 -1.4019 1.3106 -2.3115 2.7478 3.6535 2.5724 1.9054 -2.6778 -2.4672 -3.1419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342874A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.894 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17830758459984952321 10928967 22 18342468062091279630 12553582 1 18408041788487673889 13947920 24 16228606496257373374 14114206 34 18113336396976284166 14251757 5 18196384619346793564 14279260 333 17825123515160968394 150020 26 14473916676799273557 15484559 13 13995323089981553892 15664445 248 17317871801018266677 17809404 112 18126534951878323282 17974551 9 14401299306625199038 19315092 285 14977943772028501716 20775530 9 18336830899944273110 21285901 2 17467313019229071293 21315764 21 15794510268642022067 22907989 373 17095238125154538039 238 59 17827626268905215808 2818148 4 18057340563207138788 58260988 647 18059277869305999599 70251023 43 18268145538460864483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.64 8.72 4.36 2.75 11.05 1.24 -0.3 -7.33 -4.18 -3.66 -0.45 -0.38 -0.66 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.368 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 3 120 21 179 136 6 82 77 23 182 78 52 178 161 62 51 84 180 87 119 60 45 47 29 43 163 172 171 66 118 184 76 142 141 170 28 7 20 59 88 91 158 114 38 67 1 132 80 36 156 192 167 42 30 12 154 2 151 10 53 75 105 34 174 148 102 190 103 89 49 122 109 173 22 189 110 9 41 125 176 61 14 181 133 33 112 13 139 175 106 159 93 48 146 17 54 32 65 50 168 99 15 79 70 140 4 16 86 5 185 127 115 57 157 137 31 19 92 97 56 126 46 64 129 138 188 153 128 152 8 27 131 186 165 55 26 187 24 111 11 69 116 71 166 121 81 155 74 83 117 94 68 58 104 63 39 134 44 35 191 113 101 143 123 90 145 72 95 164 107 162 37 73 144 147 169 135 100 96 124 130 183 85 40 25 108 98 18 177 160 150 149 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.08 10 -0.56 11 0.06 12 -0.01 13 0.02 14 0.1 15 0.12 16 0.12 17 -0.14 18 0.62 19 0.29 2 -0.29 20 0.08 21 0.57 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.54 27 0.28 28 0.28 29 0.37 3 -0.53 30 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.36 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 16 20 22 23 24 25 rings 6 8 11 12 15 17 18 rings 28 0 0 0 0 0 0 0 1 27