1732887 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 17 17 8 8 8 8 8 8 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 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 23 24 24 25 25 26 26 28 28 28 29 29 29 23 27 12 20 13 21 28 22 29 21 22 13 14 36 11 12 30 31 13 32 33 34 35 15 16 18 21 17 37 19 22 19 38 39 23 24 25 26 40 27 41 27 42 43 44 45 46 47 48 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 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 44 45 46 47 48 -2.2516 -4.0449 -3.4851 0.5115 1.3797 3.242 0.8375 5.2559 0.5962 -2.0799 -1.0471 -2.7932 0.1035 1.6575 2.039 2.3238 3.3713 3.0867 3.7529 -3.6035 1.3623 4.0666 -3.077 -4.2666 -3.2135 -4.4028 -3.8765 0.7426 3.8127 -2.8196 -1.6024 -0.5983 -1.5404 -2.075 -3.5258 0.1483 2.0818 3.4186 4.5673 -4.69 -2.8027 -4.9234 0.839 -0.32 1.2334 4.637 4.1573 3.0369 1.8365 -0.4732 -0.564 -1.7361 3.8057 -2.9887 3.263 -1.977 0.5155 -1.2593 -0.1609 -1.6777 -0.5802 0.5331 1.7174 -0.6575 -0.6639 1.711 0.5203 -0.5231 2.978 -1.9049 0.5352 -1.5656 0.5511 -1.5497 -0.4914 5.0791 -4.2729 -0.8838 -2.1374 0.1125 0.7395 -2.0956 -2.458 1.412 -1.5967 2.6178 0.5327 -2.3926 1.3758 -2.368 5.6208 4.9449 5.656 -4.4738 -4.319 -5.0287 -0.2549 4.2688 -1.5848 -2.2326 0.8037 0.7462 -1.3665 1.215 -1.5721 -3.4161 -3.182 -2.1349 -2.2756 -0.636 -0.0055 -0.3457 0.5753 0.9153 1.2059 -0.2202 -0.284 0.8782 0.5205 0.4273 1.9086 1.8155 2.5561 0.6546 1.0198 -4.1335 -3.8658 -4.1453 -2.807 -1.4185 -2.3712 -1.7409 -0.8183 1.4141 1.9257 -0.1362 2.4873 2.3065 1.5991 0.4317 -0.1348 0.3292 2.0571 0.8721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A711700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 18127998359602221404 11725454 13 13038896750987733582 12156800 1 16606368600603814267 12166972 35 17628316598264378613 12422481 6 17344623726386737126 12633257 1 18271542943565011163 12655364 131 17839714279189867608 12655387 17 18047223824810298401 13009979 54 17343758633714910830 13583140 156 18337385045631436613 13965767 371 17130160697242563811 14844126 61 17259579727435353370 14950920 106 18269285719329262667 15274700 34 18129959931669900409 16752209 62 13769021950133731357 17974551 9 18114752551332542885 19319366 153 17118291825777023646 20739085 24 18201146733340164164 22440779 20 17824555066936264494 238918 7 17335074360398862729 3737641 26 18267019454377116078 38570 142 17550971598653818756 484985 159 17174048709088472786 508706 21 16515678936326052851 513202 73 17983301417974046598 5895379 119 16556514943793881124 7064713 232 16845300427519995867 7097593 13 18340763827346151974 9849439 229 15984556507433888115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.35 9.45 4.57 3.58 1.18 3.71 0.38 -6.99 -7.82 -6.06 -1.18 5.03 -1.75 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 17 79 70 69 62 63 54 32 30 81 16 41 71 45 7 65 26 51 53 87 72 73 29 25 68 14 89 80 2 49 37 15 93 6 46 78 96 22 58 97 3 77 74 64 67 50 5 48 76 19 38 13 66 8 35 47 94 4 23 18 83 61 34 10 95 9 57 20 12 85 91 86 60 44 52 75 36 28 33 42 59 84 11 40 90 21 55 56 27 39 92 88 82 31 43 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.18 11 0.06 12 0.28 13 0.57 14 0.12 15 0.09 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.18 20 0.08 21 0.63 22 0.63 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.28 29 0.28 3 -0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 14 15 16 17 18 19 rings 6 20 23 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 3