5593 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 8 8 7 7 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 3 4 4 5 5 5 5 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 6 10 39 6 7 9 20 21 6 8 10 22 11 23 24 12 13 14 25 26 27 28 15 16 17 29 18 30 31 32 33 20 34 21 35 19 36 19 37 38 40 41 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 6 8 10 22 3 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 -1.4677 -3.0917 0.4334 4.1318 -1.8106 -0.9402 1.1317 -1.9636 1.2744 -3.2073 2.1855 -2.1313 -1.9299 1.3744 1.8909 3.4366 -2.2715 -2.07 -2.2408 2.8947 4.3712 -1.371 1.5744 0.4753 0.8388 2.2742 -3.7871 -3.7727 -2.1565 -1.818 1.8464 0.3846 1.9739 0.9251 3.6908 -2.4046 -2.0499 -2.3506 -3.9952 2.7236 5.3697 -2.0386 -2.7753 -1.6076 1.7811 -0.7579 -1.5203 -1.0253 0.7059 -2.3936 -1.3926 -0.0394 1.6424 1.0583 -3.8349 0.8931 -0.0773 2.9859 2.4018 3.3655 1.7779 0.8509 -0.858 -1.8534 -0.4948 -2.3747 -1.9591 -0.9045 -1.3105 1.3548 0.342 -3.9114 -4.2985 -4.4162 0.9527 -0.7979 3.7363 2.6978 4.4115 -3.1271 2.532 0.871 -1.4039 1.0543 -0.1592 -0.2379 0.603 -0.4134 0.984 0.2235 -1.055 0.7337 0.5549 1.2244 -1.1113 -0.5997 -0.4232 1.1434 0.8764 -1.4592 -0.4652 -0.7831 0.7135 1.5974 1.5499 1.6715 -2.0606 -1.1437 1.5253 -0.2019 2.2712 -1.9164 0.3849 -0.5317 -1.3073 -0.906 1.9124 1.6502 -2.5041 -0.7363 1.1274 -1.5443 1.1378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000015D900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18055088799336761691 1100329 8 17184762822529624777 11221954 11 18266176119603227653 11725454 13 15795368910425555149 12035758 1 17761770668147164362 12633257 1 17825374186050911520 128993 33 18199763465496580884 13140716 1 18195529414048658041 13149001 5 17765734433029223255 14142880 1 18411703201185139761 14223421 5 18337116682957908251 14251751 93 18410295809305683854 14251757 17 17771657610153632582 14614273 12 18411982472668969507 14713325 29 18410022030710050730 14787075 74 17028533150962150082 14955137 171 17764054723265689883 18219364 16 17758684343255432713 18785283 64 17909567068170224185 18981168 100 18269001894472080052 20510252 161 18341614883842971376 20600515 1 17096943557973326259 20715895 44 17968923199006828605 21524375 3 18410009961867799170 22749437 52 18339350852010205056 23402539 116 18055631973888367486 23419403 2 16041348249950669514 23558518 356 18195240019416055887 2748010 2 18197786500692751831 3250762 1 18267035955060971763 350125 39 18269006305472408911 474 4 17836072386866014169 7097593 13 17751345201971651738 81228 2 17337851073835121658 90525 40 18410007754180755844 9862522 239 18339062823192546744 9981440 41 17984385647479916602 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 6.39 4.28 1.33 4.04 1.64 0.09 -3.63 -1.23 -1.3 0.78 -0.37 -0.03 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 50 187 188 87 114 137 100 79 155 20 28 25 191 37 62 132 76 153 163 134 45 196 68 173 180 169 84 86 162 75 13 7 139 193 74 23 185 166 33 186 32 197 41 172 147 175 14 124 123 24 168 111 6 121 73 71 9 140 82 125 54 181 159 178 92 91 146 183 93 53 56 3 149 158 96 177 105 119 27 176 165 36 126 131 112 55 65 44 156 157 170 108 182 42 130 117 30 49 194 85 97 142 59 143 38 51 21 154 102 150 29 148 106 179 151 90 48 78 145 12 129 113 22 99 127 5 198 116 164 89 46 83 133 31 110 4 160 67 47 98 81 94 95 60 144 1 72 88 122 190 61 195 192 34 174 135 26 104 15 138 57 152 70 69 8 167 19 35 63 107 115 64 184 11 120 171 52 103 66 17 43 77 141 39 136 109 18 128 80 118 40 16 10 161 58 101 189 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.28 11 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.16 21 0.16 29 0.15 3 -0.66 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 5 0.2 6 0.57 7 0.44 8 -0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 6 4 11 15 16 20 21 rings 6 8 12 13 17 18 19 rings 21 1 0 1 0 0 0 0 1 1