69238359 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 8 7 7 7 7 7 6 6 6 6 6 6 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 19 27 7 8 41 9 11 42 11 20 14 20 28 31 9 33 34 10 35 36 37 38 13 39 40 12 14 15 16 17 18 19 43 22 44 23 45 21 46 21 25 47 24 48 24 49 50 26 51 28 52 53 54 55 29 30 56 32 57 32 58 59 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 25 20 51 26 28 52 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 51 52 53 54 55 56 57 58 59 1.651 -3.1894 -0.0672 1.9144 4.0672 5.2849 -2.3472 -4.6 -0.8756 -5.485 1.3491 2.0712 -6.949 3.4701 1.4578 -7.6056 -7.6465 4.2268 2.2382 3.2571 3.6242 -8.9598 -9.001 -9.6575 3.9093 3.2719 2.5166 3.9334 3.1713 3.8396 5.8997 5.2298 -2.5436 -2.5769 -4.8328 -4.8277 -0.6737 -0.6392 -5.2771 -5.2512 -2.9765 -0.4773 0.3792 -7.0724 -7.1455 5.3137 4.2983 -9.471 -9.5441 -10.7119 4.9962 2.1846 3.1297 3.1213 1.8808 2.0864 3.2784 6.984 5.7718 -6.1484 0.6129 -1.3607 -0.093 -1.1756 3.6973 -0.5767 0.2514 -0.1852 1.4983 -1.3149 -2.5049 1.138 -2.3803 -3.7698 0.977 0.9657 -3.5495 -4.9216 -0.0976 -4.8109 0.6438 0.6326 0.4716 1.2002 2.3962 -7.2832 3.713 4.8699 6.0891 4.9013 6.1138 -1.1651 -1.2155 -0.35 -0.3647 0.4156 0.4313 2.1192 2.1266 1.1751 -2.171 -3.8952 1.1066 1.0867 -3.489 -5.6608 0.518 0.498 0.212 1.1661 2.4291 -7.3283 -7.3207 -8.1747 4.8468 7.0184 4.866 7.0525 0.0137 -0.0435 -0.0153 -0.0126 0.0025 -0.018 -0.0616 -0.0398 -0.0245 -0.0308 -0.0099 -0.0009 -0.0046 0.0051 0.002 1.2153 -1.2002 0.0138 0.0111 -0.006 0.0169 1.2399 -1.1757 0.0444 -0.0088 -0.017 0.0224 -0.0022 0.0264 0.0392 -0.0047 0.0235 -0.9668 0.8011 -0.9278 0.8396 0.8712 -0.9009 -0.9123 0.839 0.7801 0.4361 -0.0156 2.1534 -2.1569 0.0186 0.0239 2.1899 -2.1066 0.0636 0.0031 -0.0256 -0.884 0.9348 0.0232 0.0387 0.0614 -0.0177 0.0331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04207E5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.6097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.994 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 18410854335126928905 10411042 1 17978228262717780814 10673678 19 18339084903282253857 13008946 170 18411696565186029636 13248334 5 18410855426296411830 13835254 42 17761772863245100442 14400156 413 18338505353803031549 15400415 2 18194682802706547525 15419008 91 17749659728858015925 15439362 3 18268432524629669884 15890870 6 18339081626534073184 17899979 129 18410858806077094616 18354007 30 17837200851212264160 19301679 30 17760921845514205106 19304671 126 17845106223540191036 19319366 153 18271804665597120540 19427546 62 18337953497274556970 21057603 323 17835241521716991102 22311459 1 18338797819289062558 23522609 53 17774738485164985881 23729417 116 17189829947721275742 23845131 108 18264489666624735442 27425 322 18270965772874335108 3627633 1 17401768519377841366 4516262 110 18338509850586071237 4760202 70 18270953679317411935 563151 97 18195800997821226735 6695519 79 17979105938936163803 9849439 229 18265053720401095940 9962374 69 18338224969726720023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.77 24.34 11.45 0.79 88.47 5.18 0.01 -23.45 0.22 -35.93 0.16 1.6 -0.16 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1350.271 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 30 6 9 50 76 71 59 26 100 48 67 27 12 93 107 104 63 99 105 81 18 10 66 88 96 44 28 22 69 65 52 46 55 42 57 94 19 2 41 74 58 32 91 33 43 51 31 49 13 47 108 24 3 16 17 60 38 78 8 64 53 68 25 102 111 84 4 14 77 11 35 90 101 5 21 23 110 82 54 34 45 106 85 70 20 95 15 72 7 36 56 79 37 103 62 40 29 92 89 39 97 75 86 83 109 98 80 61 73 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.36 10 0.14 11 0.41 13 -0.14 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.9 20 0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 -0.18 27 0.28 28 0.34 29 -0.15 3 -0.87 30 -0.15 31 0.16 32 -0.15 4 -0.62 41 0.36 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 6 acceptor 3 3 4 11 cation 3 4 5 20 cation 6 12 14 15 18 19 21 rings 6 13 16 17 22 23 24 rings 6 4 5 11 12 14 20 rings 6 6 28 29 30 31 32 rings 32 0 0 0 1 0 1 0 1 3