69256660 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 5 7 10 21 10 19 6 10 22 8 9 11 13 14 23 15 24 12 25 16 19 17 26 18 27 18 28 17 29 30 31 20 32 33 34 35 36 37 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 1 6 10 22 3 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 -0.1837 -2.7355 -1.9354 5.0066 -1.0549 -1.8487 1.1519 -2.2568 -2.174 -1.9358 1.7828 3.1516 1.89 -2.9907 -2.9078 3.8897 3.259 -3.3163 3.8095 3.0393 -3.6408 -0.4741 -2.0088 -1.8806 1.2027 1.4037 -3.3084 -3.164 4.9563 3.8332 -3.8883 2.5681 2.2856 3.7351 -4.2157 -4.3331 -3.086 0.8547 1.6628 2.8217 -1.6175 0.6233 -0.6324 0.886 -1.4363 -0.9896 1.8413 -0.2311 -0.1984 2.0359 -2.5973 -2.1504 0.9515 2.0684 -2.9542 -1.363 -2.3095 2.7341 0.5109 -1.1707 -0.3751 -1.1297 2.9093 -3.2233 -2.4272 0.9969 2.9641 -3.8576 -3.0932 -1.7657 -2.7614 2.4662 2.876 3.6548 -0.9721 1.4254 -0.4011 0.4328 0.1341 -0.13 -0.7123 0.9343 -1.4387 0.3326 -0.1647 0.1017 -0.9936 0.6901 -1.6828 -0.1796 -0.7274 -0.6184 0.6728 1.5873 1.7094 1.0611 1.9585 -2.2853 0.0277 -1.4194 1.5188 -2.7014 0.0249 -0.9456 -0.8085 0.9892 2.1634 2.3006 2.5998 0.874 1.9133 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420C5D400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.38 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17760080022927494308 10616163 171 18411136926847851502 10764073 3 16233368081675256701 11578080 2 17702088365374715073 12422481 6 18053698844148529019 12553582 1 17984988360388451911 12633257 1 18338239232895592576 12788726 201 18272658991006611947 13004483 165 18200025278608739807 13140716 1 18411984628980234248 13911987 19 17250062788133819436 14178342 30 18341325592210547602 14251757 17 17242419885446199239 14787075 74 17621602043889044972 14965852 173 18409729534878945732 15099037 8 18408880758877807182 15375462 189 18053105313326423927 15420108 30 17261013434641819281 15842332 3 18336278915285315564 17492 89 18410009966116066542 200 152 18192145116852038726 20645477 70 17751345390839682686 21501502 16 18409735075307818252 23558518 356 18334868258982944192 23559900 14 18189598588172381804 23598288 3 18272373083275362431 23598291 2 18408327683344271980 23622692 118 18411974789173138534 23728640 28 18342456989712426571 25147074 1 18336554879929579772 312423 11 18336554897198905358 392239 28 17766553930369946712 463206 1 17832417970639605422 5104073 3 18340477903669306138 532947 4 17403454079166335455 53777708 50 18410298038256885188 5486654 36 18261398814906351626 603831 33 18268711799786124364 7097593 13 18335426725138552200 7615 1 18409447007524633812 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 8.33 3.72 1.46 5.6 0.46 0.13 -3.08 1.26 -2.76 0.8 -0.92 -0.08 -3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 120 38 155 99 163 88 175 118 112 127 76 12 50 111 87 159 94 107 30 121 102 184 123 86 93 186 117 164 84 172 48 79 62 187 185 56 170 63 78 161 151 6 183 39 143 104 83 165 125 152 110 91 100 119 47 145 58 57 142 154 167 113 178 188 128 40 75 97 33 96 16 149 68 95 122 77 136 130 189 129 14 69 70 109 2 174 157 181 29 80 73 10 158 49 15 126 53 177 182 108 190 51 176 138 34 92 144 168 148 61 146 166 98 18 13 55 116 156 82 114 32 103 60 43 41 11 179 132 160 31 71 162 180 46 150 22 89 81 153 5 173 28 59 35 139 147 66 105 67 25 45 4 134 26 42 3 133 17 19 124 24 64 135 90 141 44 171 52 74 7 36 106 115 137 85 131 20 54 72 8 9 27 65 21 140 101 23 169 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.36 10 0.66 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.43 20 0.06 21 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 0.48 6 -0.14 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 6 8 9 14 15 18 rings 6 7 11 12 13 16 17 rings 21 1 0 1 0 0 0 0 1 2