55469994 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 9 8 8 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 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 5 6 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 21 21 22 23 23 24 25 26 26 26 27 27 27 28 28 28 18 22 27 24 28 17 10 17 33 7 8 12 20 9 20 11 29 30 13 14 17 31 32 18 34 19 35 20 21 23 18 19 26 36 22 37 24 25 38 25 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 1.6439 -5.4028 -4.8367 3.6776 3.3186 0.6635 0.1745 -0.149 -1.2544 4.319 3.7637 1.9836 2.9455 4.0656 -2.0097 2.731 3.0809 2.4291 3.5494 -1.0294 -3.2461 -4.1987 -1.7258 -3.9148 -2.6785 2.1805 -5.6134 -4.4674 4.6934 5.1661 2.1636 1.9981 2.7544 2.7026 4.7004 3.7938 -3.4271 -0.7721 -2.3888 2.6275 1.0936 2.385 -6.6206 -4.9184 -5.5945 -3.6178 -4.2936 -5.3172 3.5928 -0.1166 2.1886 -2.6258 -1.507 -3.005 -1.8199 -3.7576 -3.0334 -0.4796 0.7319 -3.4447 1.6198 0.969 -0.8382 2.9823 -2.5023 2.745 2.0944 -1.8827 -0.9808 0.0338 0.3188 1.1908 1.3332 4.1843 -1.3291 3.3378 -0.2053 -0.8949 -4.4289 -3.5669 -1.4725 1.4451 0.2847 2.2659 -1.8955 0.463 2.2033 5.0941 4.2318 4.1665 -1.278 -1.4253 -2.2018 3.8631 3.0873 4.0279 -1.0006 0.9528 -0.4923 0.8689 -1.1348 -0.2854 -0.6769 0.4696 0.5932 -0.9572 -0.2656 -0.6546 -0.964 1.0754 -0.2004 1.0198 -0.1975 -0.3212 1.718 -0.1024 0.4293 0.3337 -0.9259 -0.3919 -1.0217 1.7101 1.674 -1.2523 -1.9501 -0.399 -0.2082 -1.743 -1.9789 -2.0087 1.6319 2.7629 0.9831 -1.4279 -1.6009 1.2967 1.5849 2.7859 2.1008 2.5152 1.0124 -0.8027 -2.3043 -1.2264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034E67AA0000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.2117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17979669783187216670 10439779 11 18340189865692500954 12633257 1 18263070180107376772 12769317 202 18192142698838244183 12788726 201 17980205189135533590 12925494 130 18266740182723896857 13402501 40 18408888399951635766 13561361 72 18190184675093683691 150020 26 18408884010084076484 15082195 135 18052232048439875639 151778 21 18338523061430245280 16992727 255 18118422841954023884 17093844 170 18339635660324571016 1768 85 18271253836526023675 18608769 82 18264221372618183262 20567600 299 18269827645063789708 21344244 78 17325464637029673923 21860390 5 18129381506010490054 22122407 14 17914630371473587857 23227448 37 18412826901947524775 23559900 14 18116155476513368159 3298306 158 18412258433050356757 4015057 19 18121768436418733111 4371632 12 18124845024414493205 508706 21 18335979856464211487 550186 83 17386278784402665148 57124632 79 18342165700740686944 5776283 40 17974312077367402644 653340 110 17621312876641328664 7808743 9 18046355390448484924 9777508 108 18265337381126003674 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.44 11.2 5.57 1.41 9.87 0.37 -0.34 4.23 -2 -3.33 -0.45 -0.08 0.81 3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 12 51 90 74 66 62 123 48 7 40 16 37 91 105 61 95 45 131 111 87 13 33 100 93 96 15 58 71 21 67 103 59 43 49 68 54 82 27 46 14 89 83 113 69 115 88 25 4 80 42 104 101 98 110 118 39 127 128 47 26 1 18 121 44 6 63 5 22 112 73 77 29 124 114 36 85 20 125 81 32 60 19 129 107 2 11 24 53 17 108 70 130 106 86 50 8 23 75 126 94 76 79 84 119 65 30 122 120 56 9 3 92 97 72 28 55 99 64 109 38 52 10 35 102 116 117 31 41 78 57 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 0.44 11 -0.14 12 0.32 13 -0.15 14 -0.15 15 0.05 16 -0.14 17 0.57 18 0.19 19 -0.15 2 -0.36 20 0.46 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 0.14 27 0.28 28 0.28 3 -0.36 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.73 6 0.58 7 -0.71 8 -0.42 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 20 cation 5 6 7 8 9 20 rings 6 11 13 14 16 18 19 rings 6 15 21 22 23 24 25 rings 28 0 0 0 0 0 0 0 1 2