4466555 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 35 16 16 9 8 8 8 8 8 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 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 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 18 19 19 20 20 21 22 23 23 24 25 27 27 28 28 29 29 30 31 32 32 33 34 34 34 22 17 23 25 33 30 15 38 16 18 21 34 26 45 12 16 17 17 24 13 14 35 15 18 19 20 16 25 21 36 22 37 26 26 24 27 28 29 30 39 31 40 32 41 31 42 33 43 44 46 47 48 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 12 10 13 14 35 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 42 43 44 45 46 47 48 -1.2133 1.9784 -5.093 6.9647 -1.6806 1.1428 -3.9087 -1.3959 -1.4931 0.5671 2.9664 -0.699 -1.6885 -0.9087 -1.1246 0.337 1.8413 -3.1162 -1.0569 -0.9562 -1.2529 -1.1523 3.6959 4.0388 -3.5946 -1.3006 4.6699 5.4054 -2.9652 6.015 6.3802 -3.7496 -4.9321 -2.7208 -0.638 -1.0297 -0.8366 -2.6428 4.3923 5.7019 -2.0306 7.4314 -3.4672 -5.7106 -1.5005 -3.3486 -3.1596 -2.6701 -1.9597 -0.4158 0.3226 -1.7076 4.034 3.4695 2.2879 -3.9121 -4.186 1.5038 1.6315 0.8991 1.9184 -0.4422 2.9307 2.7092 1.0591 1.7995 -1.5673 -0.5706 -2.8218 -1.8249 -0.3074 0.8598 1.0956 -2.9506 -1.1915 1.15 0.9955 -0.8808 0.2742 0.236 -0.1914 -4.2467 0.8501 -1.4771 0.2994 3.9867 -2.0952 2.0496 1.4634 0.4992 0.025 -0.7783 -4.0944 -4.467 -3.4305 -5.1388 4.2545 -0.8646 -1.1477 -1.4948 1.4715 1.4255 0.7963 -0.638 2.1003 0.2178 0.3537 -0.2197 0.2467 0.3988 0.9051 0.9131 -0.0083 -0.0263 -0.4116 1.7867 0.1661 2.3646 -0.7588 -0.0696 -1.2345 1.5542 -1.2503 0.1336 -2.4204 -1.0356 -0.3529 -3.3357 -2.773 -1.0466 -1.3078 -1.4949 2.4277 1.3392 -1.7842 0.6656 -2.6952 -0.1956 -4.359 -3.2396 3.0688 -0.1775 -1.6296 -1.6768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044277B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.6557 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.894 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18267033756618166838 10483366 6 18343576335673489479 105312 117 17458342996514989909 10721379 63 17102816848398458125 107951 10 17458064850201802378 11445158 3 17607001418636262533 11578080 2 17972040507012268540 11991303 11 17458069274213302299 12293681 25 17910936256494416613 12788726 201 18200303334443212736 12977781 61 17912063247486353096 13149001 5 18263914617775269805 133893 2 17173479175013158817 14068700 675 15985095345155637172 14659021 117 18272923908673783232 14844126 61 18410863166043738170 15274700 242 18267580200326025410 15775530 1 17833819848249564425 16114785 44 17844548637752308192 17909252 39 17554306400445800335 19958102 18 18260543386443853430 20775438 99 17482793004196469543 21344244 181 18269822268213661007 23559900 14 18269827778709617736 3380486 145 18196954367858651698 3383291 50 18412260632026535986 340366 18 17604155908212564596 4015057 19 18343015627592925320 4073 2 18337121099339225330 4258327 124 17386306383888403020 437795 70 18119233198528330359 44802255 64 16950575341781173830 469060 322 13829860144280137350 563151 248 17417268549954317457 59755656 520 18188214203947999165 70251023 43 17906453586127122514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 666.76 11.19 4.66 3 19.73 3.02 -1.3 -0.72 9.47 -4.06 -2.67 -3.36 1.51 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1457.459 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 171 207 8 73 142 152 147 117 146 192 59 178 208 102 157 47 101 90 186 164 6 44 60 189 176 198 134 37 126 163 16 122 36 184 14 71 72 144 196 151 177 130 139 206 17 94 143 187 46 4 110 74 109 188 170 31 203 58 212 62 194 67 5 180 113 131 136 13 213 154 195 96 76 63 185 10 132 48 191 138 204 128 182 135 84 78 211 129 165 98 11 99 65 56 140 159 18 123 181 55 79 57 115 149 160 29 38 91 161 70 172 121 168 201 69 111 35 193 125 150 153 106 2 66 183 50 209 179 68 133 27 199 54 92 148 145 173 9 26 116 202 95 118 108 33 174 120 158 100 190 23 107 205 114 156 105 80 24 61 141 7 137 175 3 77 52 103 22 210 155 32 53 124 200 28 162 112 127 43 30 25 86 197 75 167 34 12 64 81 97 51 21 41 166 88 83 89 40 19 39 169 85 82 42 20 87 93 15 119 104 49 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.11 10 -0.42 11 -0.57 12 0.58 13 -0.12 14 -0.14 15 0.09 16 0.62 17 0.44 18 0.64 19 -0.15 2 -0.08 20 -0.15 21 0.08 22 0.11 23 0.04 24 0.23 25 -0.05 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 0.19 31 -0.15 32 -0.15 33 -0.11 34 0.28 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.36 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 10 12 13 15 16 rings 5 2 11 17 23 24 rings 5 3 25 29 32 33 rings 6 14 19 20 21 22 26 rings 6 23 24 27 28 30 31 rings 34 1 0 1 0 0 0 0 1 9