64544491 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 10 11 16 19 17 20 6 9 22 7 10 7 8 21 11 23 24 25 13 26 27 12 28 14 15 29 30 31 16 32 18 33 17 18 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 4 7 8 21 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 38 39 40 1.0327 -3.0153 -4.9116 4.1679 1.4934 3.9297 2.7077 3.9342 4.7549 0.5402 2.6594 -0.8647 5.0331 -1.2716 -1.8165 -2.6302 -3.5819 -3.175 -3.1682 -5.8184 4.7953 4.8084 3.7771 4.8906 3.1353 5.7004 4.084 3.4722 4.1118 5.7375 5.4697 -0.5425 -1.5678 -3.8581 -3.4852 -3.9334 -2.2164 -6.8306 -5.7459 -5.6999 2.3684 -2.1926 -0.246 -1.0751 0.3112 0.3093 0.911 0.2794 -1.0584 0.9938 2.0375 0.6705 -2.4675 -0.6183 1.6473 -0.9305 0.0462 1.3351 -3.1305 0.8094 0.9306 -1.5484 1.2864 -0.0899 -0.3609 -0.5026 -0.5748 2.6638 -3.0576 -2.9875 -2.4371 -1.3926 2.6746 2.1445 -4.0854 -2.792 -3.2787 0.4004 1.6312 1.1495 1.0142 -0.6765 -0.0922 -0.3124 -0.4818 -0.7799 -0.2106 -2.325 1.0116 0.1127 0.5836 0.0588 1.5066 -0.2862 0.3519 -0.338 -0.045 0.2998 0.3871 0.2213 -0.5085 -0.9498 -2.728 -2.7121 -2.7169 1.0119 1.7307 0.9232 1.5574 0.8485 2.5101 -0.5155 0.6003 0.5337 -0.041 1.0928 0.9072 0.1357 -0.4992 1.2558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D8DEEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.0251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335979783687319474 11405975 8 18342175617682860937 11578080 2 18043227116786227940 11796584 16 18411145744520978142 12553582 1 18200609015934685868 12555020 224 18410844465761191607 12633257 1 18272660038556495971 13140716 1 18272086145047672609 13675066 3 16486976159196346060 13862211 1 18342735217983608887 14178342 30 17771912632405881832 14251764 38 11095344970367871363 14252887 29 17060345102535909052 15196674 1 18271807990339157373 15880784 105 14979952549580940140 17804303 29 18343309192807206453 17857418 61 18410849954091066042 17859628 97 18335698308763843683 1813 80 17458900432500691896 200 152 16558755620148204205 20281475 54 18334856155775711980 20369508 70 18342173367373458408 20645477 70 17775289408049227228 21033648 29 15984817087220181760 21065198 57 18270681003821614585 21859007 373 18045759239997939037 221490 88 18198912606795032288 2215653 11 17918001563796357549 23366157 5 18193272120814123504 23402539 116 18059851758414957645 23557571 272 17631457774352374320 23559900 14 18200877378234219776 3004659 81 18335146345758109110 312425 83 16877653587290527398 314173 41 18272379689072525388 335352 9 18342458128052807437 3411729 13 17845360215606224256 3680242 22 18337957770598549634 463206 1 18333729100723731514 5104073 3 18202003287031119523 559249 180 18117270363591352618 5902787 121 18343864424888954624 633830 44 15936410035287446788 67856867 119 18336262466061854924 8809292 202 18341618165392956237 9709674 26 18128254695675763157 9841814 1 18201722868870045048 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 11.72 2.75 1.24 0.91 1.56 -0.41 4.74 0.62 0.03 1.06 -2.07 0.12 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 808.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 30 18 15 5 23 27 32 10 12 9 26 21 14 2 28 25 20 7 6 11 16 29 8 4 3 22 19 13 31 24 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.33 11 -0.11 12 0.05 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 22 0.36 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 4 -0.9 5 -0.57 6 0.45 7 0.05 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 7 10 11 rings 6 12 14 15 16 17 18 rings 20 1 0 1 0 0 0 0 1 1