4748 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 17 16 8 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 24 18 19 15 50 7 8 11 9 10 13 14 16 17 9 28 29 10 30 31 32 33 34 35 12 36 37 14 38 39 15 40 41 42 43 44 45 18 20 19 21 22 23 24 46 25 47 26 48 27 49 26 27 51 52 53 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 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 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 49 50 51 52 53 2.2203 5.0903 -8.8792 -2.6932 -5.3185 2.2057 -3.8905 -2.8808 -5.1316 -4.1215 -1.5113 -0.2352 -6.5012 1.0459 -7.7551 2.898 2.5041 4.2034 3.7705 2.3063 1.5452 4.8823 4.0587 2.9838 1.8352 4.2742 3.0943 -4.0479 -3.7639 -2.0506 -2.9654 -5.967 -5.0446 -3.9651 -4.2478 -1.6259 -1.3884 -0.1629 -0.3198 -6.4146 -6.617 1.1831 0.9482 -7.9 -7.7585 1.3043 0.5497 5.895 5.0405 -9.6675 1.0763 4.8188 3.326 -4.8841 0.7149 -0.1118 -0.4739 0.3041 0.2112 -0.7072 0.7002 -0.8705 0.5355 -0.3144 -0.1352 0.1463 -0.0114 0.0222 -0.9333 1.5496 -0.8295 1.8993 -2.2155 2.5817 -1.9665 3.2268 -3.3415 3.8985 -3.2174 4.2219 0.1176 -1.6238 0.8286 1.6195 -1.0023 -1.7884 -0.2904 1.4513 0.5396 -1.2089 -0.9762 0.739 -0.7224 1.0192 -0.8985 0.8016 0.9095 -0.8674 -2.3793 2.4223 -1.8889 3.5 -0.1716 4.6691 -4.081 5.244 -0.2752 -0.3992 -1.1046 0.6765 -0.2514 0.6447 1.4933 -0.1846 0.6091 -1.0691 1.5215 0.6933 -1.0955 1.5175 -0.2448 0.1742 0.2838 -0.3457 -0.225 0.1692 0.3809 -0.8188 -0.5887 -0.3069 0.0133 -0.7986 -0.4692 2.2018 2.0824 -0.8845 0.4102 1.3025 0.012 -1.7764 -1.6595 2.2018 2.1449 -0.0054 0.0494 -1.7619 -1.7513 2.1498 2.2498 0.3806 0.3885 0.5528 0.7799 -1.2094 -0.9702 -0.5384 0.1137 -1.1702 -0.7524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000128C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18194682554368278886 10693767 8 18059024891411443630 11135609 127 18269265923476984713 11135609 149 18122883366404517614 11719270 70 18339357569797875264 12107183 9 17983306924111590329 12730499 353 18263652916447759800 13533116 47 18342736326001151873 1361 2 18411980256297487855 13773456 30 18338232803282091090 13911987 19 18191333575278241110 14117953 113 18411707595658714116 15183329 4 18411420592621522897 15483637 11 18123190374783188527 15484559 13 18340777017955732790 15950262 2 15215867214139265006 16989378 47 17487365714606927806 17844677 252 18411706452712473657 17899979 129 18337398256687887356 19311894 1 17761207713820024153 20157964 124 18410574015601486989 20642791 105 17694500743574677656 20645477 70 18408890641845585930 21033648 29 17386568106152490569 21304303 282 16979532346514545488 221357 26 18335419041378866589 22289505 5 18333731329753546808 23522609 53 17774463650065303097 23559900 14 18410011048404938995 25147074 1 17774174417986836921 255183 451 18128543660949344742 3004659 81 18131064909899753115 34797466 226 18333445457320603537 3882209 13 17395555213450728354 44317340 157 18341050830647204065 46194498 28 18334853913729067085 5309563 4 18196376918591907358 59682541 52 18411411800823344637 6025842 7 18412263960541157502 9658208 31 16950288442218109931 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.55 16.96 5.06 1.16 46.31 0.64 0.22 1.4 -6.67 -11.38 -1.13 1 0.12 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 61 105 65 25 42 9 100 38 97 21 108 112 35 72 66 45 98 24 49 30 91 103 80 54 67 85 19 37 59 39 87 22 17 50 88 14 83 71 111 7 51 93 41 110 20 104 76 107 47 84 99 69 90 32 102 52 8 96 56 13 57 63 73 62 101 33 68 64 74 60 31 53 29 40 27 5 16 78 86 6 43 46 81 44 106 94 2 4 48 28 109 79 82 26 23 36 92 55 15 10 11 58 70 95 12 75 77 18 34 89 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.18 10 0.27 11 0.27 13 0.27 14 0.37 15 0.28 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 3 -0.68 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 1 6 cation 6 16 18 20 22 24 26 rings 6 17 19 21 23 25 27 rings 6 2 6 16 17 18 19 rings 6 4 5 7 8 9 10 rings 27 0 0 0 0 0 0 0 1 1