56174892 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 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 14 15 16 16 16 18 19 19 20 20 21 21 22 22 23 24 24 25 26 26 26 27 27 27 15 25 10 18 26 13 17 9 13 29 10 12 35 14 17 38 10 11 28 30 31 32 15 33 34 14 36 37 20 17 18 19 21 22 39 24 40 23 41 23 42 43 25 44 45 27 46 47 48 49 50 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 9 6 10 11 28 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 41 42 43 44 45 46 47 48 49 50 -3.9205 -3.3474 2.9477 -0.2524 1.795 -1.5837 -4.2212 1.9727 -2.8396 -3.47 -3.7659 -4.953 -0.3833 0.7585 -4.1383 3.6687 2.4011 3.8896 4.6443 -3.5379 5.086 5.8408 6.0618 -2.9107 -3.1728 2.4312 0.9993 -2.6334 -1.5922 -3.3042 -4.7131 -4 -5.2795 -5.8454 -4.2657 0.8879 0.539 2.4838 4.5237 -3.5488 5.2763 6.6039 6.9949 -2.3383 -2.9117 3.0415 2.4579 0.3808 0.9427 0.5757 2.4144 -1.2965 1.8591 -1.4414 -0.3261 -2.9269 -0.6359 -2.148 -2.616 -1.4534 -3.822 0.5104 -2.3099 -2.7978 1.7695 -0.3874 -0.9449 0.9894 -1.2608 2.4425 1.4931 -0.7571 0.6198 3.5736 3.5111 2.8088 3.1325 -2.3079 -3.5804 -4.6634 -3.5838 -4.1545 0.324 0.6177 -0.8385 -3.8755 -2.5831 -2.566 -2.3397 2.1556 2.5627 -1.437 1.0117 4.338 4.1356 3.7173 2.414 2.229 3.5248 3.8712 0.9619 1.418 0.6646 -1.1146 1.6398 0.0799 -0.6278 0.2141 -0.5505 0.205 -0.5631 -0.1415 -0.2557 0.6102 -0.2144 0.2313 0.7691 0.2018 -0.2494 -1.2529 -0.3085 -0.7598 -0.7894 -0.678 0.6711 -0.2654 0.1042 -1.5825 0.8582 -1.0905 -1.0584 0.4548 0.8873 -0.7668 -1.6222 0.4731 1.6608 -0.5564 -0.2164 -2.2947 -0.3304 -1.1275 -1.1835 -1.1831 1.5129 -0.2211 -1.2887 0.0762 1.1249 -0.5819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0359292C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.5705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18410570712550096894 11014199 57 17976823412588864123 11059048 146 18127132961602880985 11273773 38 18193839228142757069 11513181 2 18058445413774923519 12107183 9 18119237360288544514 12596602 18 17240482481860349115 12978246 48 18337666421845206369 13122387 1 18049998892620578017 14117953 113 17546154212777887965 14251751 93 18411416232564975081 14251757 5 18412544310210205897 14251764 75 17910117902554576041 14289585 56 17313384479285449444 14347329 18 18340201899726809698 144659 178 18190466141412512028 14790565 3 18408045096140083508 15001296 14 18263353853775644361 17844677 252 18338803437006403334 17977149 70 18409446999103913416 19611394 137 17899426556740178899 19930381 70 16535945478124881219 20580484 21 15601458824756084856 21033648 144 18057045933278467338 221357 26 18270115863076292998 338550 245 18261680358618558228 5081480 168 17199703712356265431 508706 21 18411412934198740965 7808743 9 18410571764975554323 9543594 6 18337669831775237940 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.36 13.19 5.23 1.04 8.62 0.86 0.11 2.94 -2.28 -6.21 -0.3 -0.21 0.06 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.3 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 95 62 65 76 91 67 58 46 39 16 68 82 42 98 111 35 73 113 59 63 57 115 53 116 93 51 100 7 20 85 27 118 107 120 5 110 80 79 8 117 28 47 88 64 84 72 94 99 101 15 2 90 108 86 106 41 14 52 104 44 119 109 102 87 50 81 38 43 56 34 105 29 70 112 89 66 33 21 13 71 78 19 60 54 31 17 26 69 45 75 32 22 10 4 55 103 37 40 114 18 25 6 48 83 49 92 74 24 96 23 9 97 36 11 30 77 3 61 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.28 10 0.57 12 0.48 13 0.57 14 0.36 15 -0.04 16 0.09 17 0.54 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 0.28 29 0.37 3 -0.36 35 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.73 7 -0.73 8 -0.73 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 5 1 15 20 24 25 rings 6 16 18 19 21 22 23 rings 27 1 0 1 0 0 0 0 1 8