918177 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 17 8 8 8 7 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 18 19 19 19 22 22 22 15 10 16 20 21 7 12 29 8 20 36 13 21 37 11 15 19 11 17 23 14 22 14 20 24 18 21 25 26 18 27 28 30 31 32 33 34 35 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 -7.5603 -2.3418 3.0989 0.1443 6.1853 2.374 4.8813 1.0947 -5.6679 -3.5646 -4.4272 6.7641 4.6797 5.7696 -6.0338 -1.2849 -3.9182 -5.1588 -6.5769 3.3139 0.0443 8.184 -4.1279 5.8559 -1.2623 -1.3746 -3.2773 -5.4318 6.618 -6.792 -7.5149 -6.1304 8.3992 8.8259 8.4562 2.5762 0.9805 -1.2766 0.7667 -1.9728 1.7097 1.1508 0.0711 1.0077 -0.3835 0.669 0.2971 1.1456 0.0231 -0.2423 -0.9236 -0.6516 -0.1662 -1.0186 -1.4953 1.6049 -0.8002 0.511 -0.0259 2.1719 -1.9444 -0.6125 -0.9539 -1.6977 -2.5252 2.0503 1.2273 1.7363 2.5985 0.7061 0.1923 -1.0159 1.0322 -1.3668 -0.8919 0.8761 -0.2381 0.4501 -0.0715 0.5748 0.2207 0.7819 -0.6451 0.4584 -0.2218 -0.5753 -0.1195 -0.615 -0.3839 0.9523 0.7238 0.3004 -1.3743 0.0584 0.6987 -0.9591 -0.4178 -0.958 1.9532 0.1921 1.2776 0.5169 0.0987 -2.3794 -0.8249 -1.4922 -1.7442 -0.0996 -1.339 0.831 1.0064 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E02A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.7288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.218 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18200036128018526350 10087517 78 16443340945178926661 10299344 5 16917073264904659779 10595046 47 18338235968467207826 10968037 39 18412265034620539675 11089746 13 15936693739162020015 11315181 36 18202285805933042841 11646440 116 12251904789379309694 11719270 70 18340199709863882714 12091667 2 17748831821564482161 12166972 35 12967123938782815706 12516196 113 17989485229569792137 12616971 3 10881693415660724283 13167372 99 12035443930692017854 13288520 33 17775567542327027129 13668630 136 17489590064730482175 13673619 4 15554445193239977490 14123256 10 18272371975289922234 14251764 18 10591755485561669586 14729087 3 14273452582999096583 15183329 4 17603863403680501273 15348495 7 9511162054320485550 15352257 5 14333132961863932180 15461852 350 15285647624553269851 15716309 27 14476961194426265611 15849732 13 18342455962756079957 20281389 69 11458424647856261207 21150785 3 18410855473023619687 21267235 1 18410856603760652635 21315759 40 15123795072148489540 23035841 295 14692571022128156525 23081809 10 17489595523971603618 23198884 109 17603864490834676507 23522609 53 14404074662904976731 23559900 14 18342167912728147817 246663 6 15554451803569068324 2767999 5 15647052672475357863 2838139 119 14418135132044449303 300161 21 16370441150882424499 3004659 81 18407755954135098625 351380 3 16487252166705679379 4325135 7 18409168822566530150 636775 8 18202288047774472959 9953998 17 10375871888270746359 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.09 24.82 1.52 1.02 15.24 0.01 0.09 1 10.7 -1.51 0.18 -0.62 -0.07 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 121 30 10 146 152 27 117 128 155 80 50 115 153 141 43 172 130 46 174 136 167 119 55 87 148 147 116 2 170 111 98 93 168 62 127 61 84 8 145 96 158 34 150 126 11 138 122 161 112 162 58 134 151 99 131 143 49 56 52 25 3 175 45 113 132 166 79 109 120 110 164 7 156 5 94 74 154 44 171 22 160 90 177 91 159 142 106 4 47 48 135 139 60 85 102 81 9 77 71 29 169 144 176 137 129 67 35 37 104 118 163 123 173 165 140 82 133 114 15 178 40 83 124 73 36 26 95 86 54 75 72 157 107 64 149 88 65 108 69 17 6 20 42 32 23 78 125 18 179 97 16 63 24 66 105 13 59 101 76 14 21 19 100 92 51 41 12 70 68 89 33 38 103 39 57 28 53 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 10 0.08 11 -0.15 12 -0.33 13 0.2 14 -0.15 15 0.18 16 0.34 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 0.72 21 0.57 22 0.18 23 0.15 24 0.15 27 0.15 28 0.15 29 0.27 3 -0.57 36 0.37 37 0.37 4 -0.57 5 0.3 6 -0.43 7 -0.71 8 -0.43 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 5 5 7 12 13 14 rings 6 9 10 11 15 17 18 rings 22 0 0 0 0 0 0 0 1 11