70274322 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 16 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 21 22 22 24 24 25 25 26 27 27 27 20 27 10 13 16 23 56 23 9 40 41 16 17 46 9 11 12 28 10 29 30 31 15 32 33 34 35 36 14 16 37 18 38 39 42 43 44 19 23 45 21 22 20 47 48 49 50 24 51 25 52 26 53 26 54 55 57 58 59 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 12 11 28 2 1 9 6 8 10 29 3 1 13 2 14 16 37 3 1 17 7 19 23 45 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 53 54 55 56 57 58 59 5.0595 -1.2507 0.9211 2.1774 4.223 -2.5809 1.3999 -0.5071 -1.1172 -0.6784 1.0367 -0.9327 -0.7952 -1.779 1.5876 0.5878 2.7642 -3.0063 3.75 3.8814 -3.0237 -4.1228 3.147 -4.1576 -5.2567 -5.2741 3.9469 -0.8947 -0.8088 -0.9941 0.4133 1.487 1.371 -0.5148 -0.5801 -2.0217 -0.7333 -1.2971 -2.0871 -2.8942 -2.941 1.122 1.4256 2.6672 2.8176 1.0313 3.4341 4.736 2.9161 4.2723 -2.1589 -4.1213 -4.171 -6.1258 -6.1569 2.454 4.4784 3.0754 3.6224 -0.5616 -0.7918 0.2199 3.8809 3.7523 -3.2434 1.4945 -4.3603 -3.2008 -1.8044 -4.4369 -4.3137 0.5007 1.549 -4.6132 0.7122 1.8291 1.6663 0.7666 0.728 2.5698 0.8709 3.2292 2.678 0.979 1.8826 -1.9826 -5.3022 -3.3198 -1.6333 -1.731 -3.5503 -5.2932 -3.4435 -5.2075 -4.2854 0.5722 2.5337 1.3027 -4.132 -2.5148 -5.4673 -3.7193 -4.7909 1.8531 1.8497 -0.2124 0.9744 0.5594 1.681 3.193 0.1621 3.381 0.3592 1.9665 4.7869 -2.8749 -1.8351 -2.1538 -1.8138 0.9566 2.2599 -0.4261 0.5288 0.6187 0.3775 -0.2365 0.6053 0.1387 -0.1694 -1.7121 0.5811 1.1107 1.2384 1.1844 0.7163 0.2389 0.211 -1.3133 -0.8236 0.4963 0.2599 -1.6287 -0.3087 -1.3713 -1.719 0.1777 1.6507 -0.8974 0.1806 -0.6282 -0.7693 -2.228 -2.2388 -1.8163 -0.5134 1.1709 2.1356 1.0068 1.2338 1.7397 1.8476 1.198 1.8125 -0.5 0.5919 0.6481 -1.8009 -1.6835 -1.0355 1.3201 -2.4565 -0.1087 -1.9983 -0.6806 -2.061 -2.3622 -0.6901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04304D1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11488393 25 18191592939219915067 12788726 201 17833528469004117411 14251757 5 17688295103630982255 15775530 1 17409626080589429009 20775438 99 17697849790904456861 21285901 2 17911247431043813887 21344244 181 18202284727822509119 21344244 246 18196646307235390775 21857420 4 16604035415381179460 23227448 37 18190455163544655077 23559900 14 18272376403755152224 26353 1 17256807222754787703 3298306 158 18336830779717083999 340366 18 18335146418561952764 3729539 64 18122074108634930758 4280585 95 17256228360095832355 6669772 16 18342449340238229868 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.06 9.87 7.08 1.68 5.63 6.89 -0.32 -7.74 -5.69 -5.16 0.11 -0.56 0.23 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.403 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 73 32 18 54 6 139 86 16 68 74 150 62 85 89 143 56 101 159 142 119 113 13 31 67 40 161 19 127 58 93 46 36 29 133 28 144 83 102 137 157 23 75 107 106 55 126 100 72 64 52 57 63 129 123 45 51 33 147 53 121 20 98 146 69 37 17 47 145 128 117 154 95 136 70 38 166 10 109 108 153 50 131 149 90 15 94 81 60 66 105 49 3 35 43 34 118 76 103 111 122 39 21 65 91 25 48 84 59 140 44 132 124 138 87 130 9 112 134 14 152 96 12 148 151 26 141 165 71 116 11 82 114 158 7 125 42 97 155 80 30 61 77 163 156 120 27 115 135 88 99 4 110 104 164 24 78 162 22 5 92 41 79 2 160 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.46 10 0.28 13 0.34 14 0.14 16 0.57 17 0.36 18 -0.14 2 -0.56 20 0.23 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 -0.15 27 0.23 3 -0.57 4 -0.65 40 0.36 41 0.36 46 0.37 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 -0.99 7 -0.73 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 12 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 4 5 23 anion 6 18 21 22 24 25 26 rings 27 4 2 2 0 0 0 0 1 2