3541225 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 16 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 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 27 27 28 28 29 29 30 30 30 31 32 33 33 33 34 34 34 35 35 35 11 18 13 26 34 21 7 8 13 14 16 21 9 12 36 10 37 38 11 15 11 39 40 19 20 14 41 42 18 43 17 44 45 24 25 46 47 22 48 23 49 27 26 50 26 51 52 53 54 55 56 57 28 29 31 58 32 59 31 32 33 60 61 35 62 63 64 65 66 67 68 69 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 9 12 36 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 3.4915 -1.0426 4.1904 -4.3089 0.2492 -3.1931 1.469 0.3774 2.4534 1.0229 2.2386 2.1982 -0.934 -2.1325 3.6793 -4.019 -5.2235 4.3461 2.7142 2.3517 -3.4171 3.3834 3.021 -6.036 -6.1172 3.5369 -2.532 -2.845 -1.3803 -0.8543 -2.0062 -0.5415 0.0414 4.6925 1.1261 1.1471 0.9612 -0.5921 1.2599 0.3134 -1.9113 -2.3991 4.057 -3.3884 -4.3682 -4.8681 5.2907 2.6452 1.9544 3.7663 3.137 -6.8759 -5.4112 -6.438 -6.4255 -7.0292 -5.6272 -3.7397 -1.1289 -2.2601 0.353 0.5121 -0.5482 5.1833 3.8833 5.4545 1.7523 1.7707 0.6884 -4.4776 -1.0559 3.1231 1.1093 -1.6532 -0.6458 -1.7925 -1.8728 -2.7724 -3.223 -3.4118 -0.4747 -1.2392 -1.0132 -3.2156 -1.7429 -2.0579 -4.1291 0.2154 0.0443 0.7121 1.4245 1.2534 -3.2361 -0.8239 1.9436 1.744 2.3399 2.1265 3.7001 3.3179 3.1044 4.7467 3.7762 4.1564 -2.1836 -1.0494 -1.8304 -3.2682 -4.0301 -0.2437 -1.9387 -2.8757 -2.6296 -1.4409 -2.3259 -4.6123 -0.1707 -0.4815 1.9043 1.6531 -3.4693 -4.1321 -3.0164 -0.4421 -1.0723 -0.0221 2.0483 1.6773 3.773 3.3933 5.3179 5.4745 4.697 4.0719 3.1719 3.4473 4.9515 3.6263 -1.6411 1.5736 1.339 1.4236 -0.2686 0.3509 0.5712 -1.7288 -0.0084 -2.0548 -1.2136 0.7775 0.3579 -0.5285 0.5872 0.8883 -0.0057 -0.2004 -0.3194 2.0631 0.6746 -0.1309 2.2518 0.5362 -0.1351 1.1547 0.1115 -1.1103 0.7993 -0.9567 -1.6445 0.2651 -1.5277 0.1741 -2.4251 1.5457 -2.1468 -2.2284 -3.1235 -1.8341 -1.2699 -1.0486 1.5433 1.023 1.8833 -1.0086 0.0061 -1.3292 2.9272 -1.0251 3.2554 -0.1266 0.6133 1.531 0.8437 -0.6901 -0.6947 -1.6544 1.7561 -2.5982 0.8105 -0.7176 -2.0991 0.5063 -0.5017 -0.3295 -1.8753 -2.8127 -3.2777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003608E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17915743282887253896 11007060 377 12327960250846633166 11093857 51 18193840576983742012 11763715 3 18115893835743850191 12107698 1 18187351130712902354 12156800 1 14283656265532494260 12403259 226 18268994180774542155 13140716 1 18269558252178443667 1361 2 18123751113107202395 13690498 29 18195543496914905007 13761468 95 17899108763593476444 140371 6 18264777730450628011 14415360 78 17330549848612845664 14840074 17 18120369019461395185 15297060 5 17770229563128370088 15927050 60 16824184624352391585 15961568 22 18334011722087015732 18365409 1 17268061768074907151 18393751 57 17910094039330320072 20764821 26 16026458603215619212 20775438 99 17905286734408213485 21703447 108 18336820918646674899 2260408 40 18125752164741756163 23559900 14 18268425733637593363 25019877 29 17701257177506921742 255183 313 17982990535345334296 469060 322 17981575429198595743 508706 21 17687738346577329340 57527306 92 17605267583546613220 6287921 2 18339654364263664577 6679774 75 17685768425657113746 70251023 43 18339366245236648803 7399639 24 18342446084405223306 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.56 10.23 7.37 1.92 9.47 2.88 0.3 -7.44 -2.45 -5.14 3.87 -1.07 0.76 3.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1474.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 393.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 158 137 175 74 64 36 75 167 149 111 133 28 115 84 69 18 138 121 184 187 140 108 120 72 65 49 200 12 152 129 105 141 35 155 112 191 116 110 117 94 10 205 113 45 190 202 171 61 62 201 34 154 83 123 20 162 47 198 153 118 95 96 92 114 165 126 203 86 67 68 77 78 56 43 139 119 172 100 53 32 134 73 125 50 88 31 24 11 104 41 124 66 109 6 98 46 87 71 146 150 91 22 79 76 39 196 169 37 197 160 182 19 130 60 159 145 188 185 173 51 199 168 181 4 204 15 26 48 144 93 195 57 135 40 148 27 178 131 193 30 59 58 99 81 161 163 186 97 176 142 17 106 25 9 33 194 16 3 82 80 180 54 14 157 8 107 177 147 166 90 63 151 156 136 13 164 29 128 102 2 7 143 38 85 52 89 70 5 179 174 127 42 192 170 21 122 101 55 23 132 44 183 103 189 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 0.18 11 -0.14 12 -0.14 13 0.57 14 0.36 15 -0.15 16 0.3 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 26 0.08 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 0.28 4 -0.57 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 0.62 8 0.3 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 3 17 24 25 hydrophobe 5 1 9 11 15 18 rings 6 12 19 20 22 23 26 rings 6 27 28 29 30 31 32 rings 6 5 7 8 9 10 11 rings 35 1 0 1 0 0 0 0 1 1