70205690 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 60 61 62 63 64 65 66 17 9 8 8 8 8 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 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 21 21 22 22 22 23 23 24 25 25 26 26 29 30 30 30 31 31 32 32 33 33 34 35 35 34 36 19 21 20 22 20 24 30 11 14 17 27 29 28 31 59 28 29 12 16 37 13 38 39 15 40 41 15 42 43 44 45 18 46 47 20 48 49 19 50 51 52 53 23 24 55 56 57 25 54 26 27 28 27 58 60 61 62 63 32 33 34 64 35 65 36 36 66 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 11 7 12 16 37 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 60 61 62 63 64 65 66 8.4245 8.5447 -0.9846 -6.5919 -5.7259 -1.4677 -5.6438 2.961 3.8198 4.4868 -4.8129 -4.8492 -6.2732 -7.036 -7.1224 -3.3459 -5.6356 -2.858 -1.3928 -5.9698 -0.0101 -6.9773 1.2376 -0.2538 2.2418 0.7501 2.0077 3.51 4.1486 -2.4506 5.0195 6.0116 5.2193 7.2036 6.4115 7.4036 -5.2104 -4.3738 -4.2819 -6.2706 -6.7065 -7.5029 -7.633 -6.7843 -8.1655 -2.7137 -3.2333 -4.6645 -6.3492 -3.4141 -2.9658 -0.7729 -1.2649 1.4159 -7.4588 -6.0954 -7.6923 0.5414 3.0858 4.9123 -2.1319 -2.6352 -3.3819 5.8601 4.4551 6.5677 0.6881 3.1137 -0.0824 -1.8633 -1.2767 -2.8169 1.3603 -3.7561 0.2776 -1.9705 2.5071 3.6259 4.0652 1.7752 2.861 2.1196 0.2617 1.1587 0.8026 -1.0248 -0.9937 -3.1375 -0.549 -2.3588 -1.4778 -3.2761 -2.859 -1.0996 -3.2631 -3.052 0.9944 0.54 2.1612 1.2524 2.8735 2.4192 2.9173 3.2976 4.4958 4.7945 4.5637 2.1415 0.9227 2.4576 3.1704 3.0163 1.6561 0.0808 0.4485 0.2192 1.595 1.7054 0.3381 0.5215 -3.7046 -3.6888 -3.0084 -4.3415 0.8061 -3.9908 -3.8655 -2.1465 -3.3454 -0.3607 2.5264 3.7817 -1.6317 0.0668 -1.046 1.3244 -0.731 -1.2484 0.1837 0.228 0.5761 0.7669 0.6175 -0.4433 -0.7581 -0.064 -1.1342 0.8531 1.1542 -0.2195 -0.012 0.4413 -0.7309 0.7982 -0.3049 -0.8327 0.0193 -0.5085 -0.0795 0.4511 0.6344 -0.2419 0.4431 -0.4257 1.1807 -0.557 1.0497 0.1808 1.5566 -1.3754 -0.09 -1.5756 0.1177 0.8603 -0.4099 -2.0971 -1.2653 0.8738 1.8408 1.6227 1.9665 -0.2498 -1.2194 -0.0566 0.9746 -0.2485 1.5993 0.4583 -0.0199 -0.5951 1.0399 0.8805 0.4174 0.344 -0.7341 -1.0162 1.8622 1.6244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F40FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.3515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411417293786667086 10673678 19 18341897368564095370 10835480 77 18336824179080564629 10904742 90 18411418410957607716 10939801 23 18412263960874084011 11136131 41 18334009458687594402 1200032 147 18260828181889213304 12098696 120 18412825768819716448 13540713 5 18267844173886686862 14294032 229 18341607170097447678 14394314 77 18341899589131480625 15183329 4 14477241544069232516 15347591 1 18337107861306416715 16126227 98 18269274724386856288 17852330 162 18336530674454307869 18603816 31 12974160861341885099 19053607 189 18340473487625774520 21133410 52 17767682025327526127 21353434 59 18186799209951602556 397830 11 18335703802221479243 4073 2 18334014948335208659 4403749 210 18409163321124848125 45377200 153 16056300839742763653 4625314 4 18264489490351994486 5364581 5 18409166585231707105 550186 72 18411698786233306237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.06 25.73 5.55 1.13 9.13 0.71 0.06 -22.43 -0.12 -2.92 0.06 0.14 -0.14 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1464.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 388.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 67 105 81 90 61 38 44 51 35 108 57 65 110 41 100 107 74 68 55 72 89 23 49 86 34 16 66 43 70 4 9 60 32 46 91 83 29 98 26 102 18 104 113 69 88 92 99 42 13 36 112 20 79 73 37 45 93 22 85 82 63 15 11 58 106 30 39 59 94 96 28 84 80 33 10 77 48 64 47 31 27 21 87 54 103 53 25 50 12 7 71 17 62 75 8 5 97 109 14 19 114 78 3 101 76 52 56 6 111 24 2 115 95 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 -0.62 11 0.27 14 0.27 17 0.33 19 0.28 2 -0.19 20 0.66 21 0.08 22 0.28 23 -0.15 24 0.08 26 -0.15 27 0.31 28 0.41 29 0.47 3 -0.36 30 0.28 31 0.1 32 -0.15 33 -0.15 34 0.18 35 -0.15 36 0.19 4 -0.43 5 -0.57 54 0.15 58 0.15 59 0.4 6 -0.36 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 8 -0.62 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 8 10 29 cation 3 9 10 28 cation 6 21 23 24 25 26 27 rings 6 31 32 33 34 35 36 rings 6 7 11 12 13 14 15 rings 6 8 10 25 27 28 29 rings 36 1 0 1 0 0 0 0 1 3