60186985 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 16 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 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 2 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 33 33 34 35 35 36 36 37 37 37 38 39 39 40 41 41 41 3 4 9 25 38 22 56 23 28 37 32 41 14 15 16 19 23 18 21 49 23 31 55 14 15 16 17 42 43 44 45 46 47 18 20 19 22 48 21 24 26 50 51 27 52 29 30 28 53 28 54 32 57 33 58 35 36 34 34 59 60 38 61 39 62 63 64 65 40 40 66 67 68 69 70 2 2 1 1 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 2 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 19 10 18 22 48 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 3.2605 -5.0601 2.9592 3.6567 -3.4194 -2.1074 0.966 5.377 1.9711 -1.7791 -1.5917 -3.9475 0.4259 1.9584 0.5822 -0.3249 -0.1094 -1.3449 -2.2967 0.4033 -0.5463 -2.4949 -2.5868 1.5534 4.5297 -0.3849 1.7256 0.7718 4.4515 5.6097 -4.8981 5.4531 6.6113 6.5331 -4.5032 -6.2291 -0.047 -5.439 -7.1651 -6.77 4.246 2.3088 2.5784 0.5848 -0.0822 -0.0632 -0.0645 -3.2481 -2.4285 -2.9191 -1.559 2.3083 -1.1679 2.6174 -4.3169 -3.5358 3.5896 5.6943 7.4517 7.3162 -3.4816 -6.55 0.2716 -1.0009 -0.145 -8.2014 -7.4985 4.3485 3.3111 4.2287 1.0098 4.5037 2.086 -0.2958 -2.2527 2.6411 -6.8684 4.5566 0.8303 0.4063 -3.2898 1.2269 -0.2477 -0.0712 0.3709 0.6208 -1.7023 -1.9523 -0.9695 -2.9037 -3.8934 -1.1955 1.5177 -3.2771 1.5806 -5.2318 -4.6122 -5.5743 2.8589 0.7528 1.8546 3.3095 1.2033 2.4816 2.8903 1.4373 -7.8072 3.5086 2.0558 3.0913 5.3502 0.4471 -0.9592 -0.335 1.2059 0.3314 1.6783 -1.1081 -3.7639 -0.3038 -1.4468 -2.5478 -5.9307 -4.8921 0.466 -2.376 3.4606 -0.2476 0.5586 2.8269 3.2413 0.6315 -8.7842 -7.574 -7.9031 1.7311 3.573 6.3093 4.898 5.5679 -1.709 -2.4618 -2.6331 -2.201 3.2717 0.8051 -1.2691 1.3327 -0.6098 1.3284 0.8624 0.8693 0.463 0.5928 -0.9495 1.4897 0.4542 1.0011 1.5987 -0.0941 0.1946 3.0956 0.9765 -0.8202 -0.62 -0.1838 -1.2051 -0.887 -0.0672 -0.313 0.0266 0.7927 0.5472 1.0999 -0.8202 0.0445 -0.9136 -1.6494 -0.7844 -1.6316 0.9764 1.4915 0.4513 -1.7872 -1.1897 2.5149 1.3768 1.0744 1.1736 3.5696 3.6065 -1.0943 0.083 -1.7608 1.4305 4.2291 -0.335 -0.7268 0.7872 1.7693 -0.8971 0.6997 -1.2917 -1.3988 0.1731 -0.7706 -2.2771 1.4946 1.3244 -0.097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396616900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.7468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 18338804536222034724 10290309 65 18269294494031214050 10319688 77 17257934221862548122 10653451 467 18045216047310057174 10673678 19 18411413973623102435 11720765 8 17690836766328788863 12422481 6 17748550342208739236 13692114 37 18334571373769506213 14394314 77 17331966530801143474 14415360 78 18058739142578276889 15082195 135 18122908625365751699 15264996 151 16824733276923771386 15950262 2 15435162510012449118 16114785 44 18197771313751430903 16988056 13 17759238501078165405 19304144 158 18187920648136321917 19319366 153 18272643502927132173 20775438 99 18263637369658529087 21304303 282 18269543004654458446 21859007 373 18333733545803840156 23559900 14 17833543506407053545 24771293 8 17692247444164233218 376196 1 18260828168170855137 4015057 19 17688332100421605355 4017518 198 18339088099450202454 4366758 6 18342166744612775624 45266715 3 18272376317728608532 508180 173 17033606938085152521 6004065 56 18050284761232982958 6371380 46 18341061727258906742 6695519 79 18269859617243576907 9981440 41 18408892853701021979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 785.2 14.85 10.29 2.2 4.16 19.96 0.51 -30.18 -2.53 -2.11 -3.96 1.56 -0.33 5.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1709.613 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 129 124 105 49 102 109 84 23 112 63 43 20 97 111 147 122 125 83 134 60 88 99 5 16 91 32 35 1 101 9 130 142 93 127 4 135 151 138 78 42 30 86 89 3 59 44 24 106 12 37 119 71 55 145 27 36 72 107 34 98 120 100 56 144 45 74 150 53 82 117 133 92 143 85 80 118 13 58 28 132 11 50 65 19 54 108 33 57 95 149 115 25 121 22 87 140 14 136 66 21 103 110 137 18 61 81 26 67 48 79 15 94 77 139 51 47 146 17 7 38 113 69 73 96 62 123 29 68 126 6 76 141 75 46 64 31 70 10 116 148 131 8 104 114 128 39 41 40 90 52 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 54 1 1.45 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 0.12 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.19 39 -0.15 4 -0.65 40 -0.15 41 0.28 49 0.27 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.36 8 -0.36 9 -0.75 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 25 29 30 32 33 34 rings 6 31 35 36 38 39 40 rings 41 1 1 0 0 0 0 0 1 2