53382716 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 67 68 69 70 71 72 73 9 8 8 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 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 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 30 31 31 31 33 33 34 34 35 35 36 37 37 38 36 13 26 18 25 20 24 31 21 32 14 15 20 16 21 22 29 32 65 32 33 69 13 14 17 39 16 40 41 42 18 19 43 44 45 46 47 48 49 50 51 52 53 24 23 54 55 56 25 27 57 58 28 59 60 61 29 62 30 63 30 64 66 67 68 34 35 36 70 37 71 38 38 72 73 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 13 17 14 39 2 1 13 2 12 16 40 1 1 15 8 19 18 43 2 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 67 68 69 70 71 72 73 -8.4607 3.9303 1.9936 5.528 7.2852 0.2037 -4.3094 4.8528 1.1152 -3.5082 -5.7808 3.6829 3.4979 4.9819 3.9693 2.0571 3.6681 2.8144 4.7833 5.6268 0.3693 1.0686 -0.1959 6.6762 0.6545 4.3576 -1.5815 0.0957 -2.1261 -1.2907 8.3058 -4.5169 -7.045 -7.1315 -8.2048 -8.3778 -9.4511 -9.5377 2.8336 4.1405 5.8037 5.2726 3.5094 2.0313 1.683 3.7473 2.7402 4.5061 2.2477 3.1737 5.6025 4.1501 5.2188 1.1791 0.1117 1.8712 7.42 6.2403 5.2062 3.5496 4.6879 -2.1643 0.7139 -1.7076 -3.8307 9.0946 7.8822 8.7383 -5.8002 -6.2825 -8.1515 -10.3543 -10.5078 -2.6841 -1.6333 1.0143 2.1135 0.6734 -1.6317 -0.5082 0.588 -1.8135 1.6591 1.2512 -1.594 -2.3945 -0.745 1.5653 -2.8905 -2.5456 2.1112 2.709 1.0077 -1.1981 -1.3802 0.1322 0.0494 1.245 -2.4712 0.2621 2.4872 1.5124 2.6181 -0.138 0.6739 0.6175 -0.7478 1.3578 -1.3729 0.7328 -0.6324 -0.9231 -3.2823 -1.3232 -0.54 1.0288 -3.6198 -3.4153 -1.9833 -3.1224 -3.2497 2.8224 2.6289 2.3168 3.3291 3.3623 -2.2469 -0.9047 -0.6636 -0.1118 -0.8967 -3.0901 -3.1033 -1.829 -0.6378 3.3674 3.5954 2.6001 -0.3379 -1.0779 0.4057 2.2471 -1.3892 2.4223 1.3091 -1.1193 0.2888 -0.986 0.278 -0.7808 -1.8565 1.6848 0.1243 0.8499 -0.4659 -0.264 -0.3327 1.4511 0.1348 1.4881 1.5436 -0.1239 2.6562 0.6801 2.1574 -0.2422 0.5469 -1.8649 0.2469 -0.7529 0.1189 -2.051 0.1411 -0.1843 -0.1418 -0.3113 -2.4357 -0.1305 -0.2879 -0.0155 -0.5169 0.0282 -0.4735 -0.2007 1.5796 0.2226 1.0601 2.5264 2.3834 -0.9403 0.761 3.5931 2.7046 2.6148 1.2945 -0.2142 2.7697 2.801 1.3955 -2.5223 -2.0948 -2.0527 0.0349 -1.0607 -1.7424 -2.4264 -2.8726 0.2744 -0.3337 -0.5435 -0.4756 -1.7042 -2.8025 -3.2797 -0.5372 0.1721 -0.7305 -0.6519 -0.1669 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8E3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.5301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194680372335137857 11719270 70 18411415125054106947 11963148 33 18261945336831827595 12522641 24 17703502272850706625 13617811 41 18187650206503457084 13782708 43 17822005394646462635 13811026 1 18411980252039210187 150020 25 18342179964516721135 15721738 202 17917427605946939889 18365409 1 14851898001220283665 20465049 17 18343025480827527372 20771845 171 17312824849552068002 21057603 40 17060348392070032462 21197605 99 18411694413312358459 21781051 124 18413392046808094682 22149856 69 18059579027864567745 22899556 105 17557727776564845022 27425 322 16733844124373254980 4066623 53 13912321279117900631 4073 2 18040998501242182859 4093350 32 18060694000815699723 437795 163 18187645860281019611 44426699 60 18261108578813126480 59755656 215 18411419501130169204 6523845 18 16630524003677617134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.61 26.76 3.17 1.76 61.16 0.43 0.14 2.26 -7.48 -2.46 0.58 -5 0.65 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1501.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 120 50 128 139 72 141 42 153 98 86 31 140 17 91 122 54 116 32 46 113 100 151 93 107 126 16 110 64 40 55 134 15 65 127 60 69 82 87 57 111 135 47 117 112 26 119 97 125 84 67 83 79 146 88 78 66 114 145 68 81 154 101 45 103 39 85 155 52 94 147 115 89 136 121 150 35 137 21 144 43 142 118 44 49 34 48 22 53 152 58 149 156 23 71 138 56 148 62 51 99 80 30 124 133 106 33 102 37 90 129 75 131 25 105 27 63 104 130 123 5 10 108 77 143 36 4 13 70 41 92 18 28 9 19 132 20 7 96 74 6 24 61 11 73 76 59 2 109 8 29 95 14 12 38 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.57 21 0.54 22 0.3 23 0.09 24 0.34 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.28 32 0.69 33 0.12 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.56 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.37 69 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 25 27 28 29 30 rings 6 33 34 35 36 37 38 rings 38 3 3 0 0 0 0 0 1 3