653862 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 16 8 8 8 8 8 8 7 7 7 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 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 20 21 22 22 23 23 23 24 24 25 2 3 8 11 16 20 19 23 21 25 20 9 12 16 12 31 32 13 14 15 17 26 18 27 16 28 19 29 19 30 21 22 24 33 34 35 36 25 37 38 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 2.2849 2.4776 2.6883 -2.2046 4.4289 -5.5452 -3.7993 0.5676 -0.0006 0.1798 2.9199 -0.2442 3.1098 3.2374 -1.5057 -1.2945 3.6172 3.7448 3.9346 -3.4572 -4.3101 -4.054 4.5972 -5.2482 -6.1245 2.8635 3.0912 -2.4279 3.7384 3.9886 1.1594 -0.4732 -3.1425 5.3312 4.9991 3.6392 -5.4457 -7.142 2.0303 2.5841 2.7343 0.0294 -3.4565 -0.9016 1.2147 1.8642 0.678 4.2063 0.4057 2.9293 -0.327 -0.1594 2.3957 1.0064 -1.6248 -1.4572 -2.1899 0.2096 -0.961 -2.1131 -4.149 -2.8644 -2.0841 0.0931 0.3897 2.9579 -2.1377 -1.8929 4.4624 4.9837 -2.4079 -3.6517 -5.1397 -4.3056 -3.8512 -2.2187 0.0339 1.3622 -1.1687 -0.3335 -0.2344 0.5155 0.8376 -0.0687 -0.1785 0.0728 -0.0457 -0.0374 1.1259 -1.2807 -0.1387 -0.2224 1.0627 -1.3442 -0.1725 0.2229 0.0004 -0.6505 1.0016 -0.5386 0.1791 2.0972 -2.2065 -0.17 2.0106 -2.3093 0.1407 0.093 -1.1505 1.6449 0.765 1.5089 -0.9319 0.5158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009FA2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.1183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17607800604728665514 10928967 22 18337403664083140723 11088757 655 18117540857228998082 114674 6 18263640830578697922 12107183 9 18270695164750815649 12293681 25 18120620657210636765 12422481 6 17418379065087956671 12990986 174 18122620557693278562 13140716 1 18270679766517975745 13150687 139 17681853022587719812 13533116 47 18340771563183632115 13631057 29 18338526240470558910 13911852 28 18411133632829286663 13955234 65 18053386780008813673 14251740 57 18201161043512155502 14251751 18 18268143167728744098 14429380 30 18335421223396761770 14863182 85 18192989546737033908 14866123 147 17979918211952061633 15003188 105 18113888390700736138 15042514 8 18267304223213499461 15250474 111 17840299249171674143 15342168 16 9727632795780415515 17492 89 18337388241097719030 17818456 19 17988379108810494913 17859628 70 18339078319028570280 1813 80 17967814981153269901 20645477 70 18262799691266827053 20775438 99 18120079830602550155 20775530 9 18343581841224989494 21033648 29 14620529899901797353 21401589 2 9690462160510711042 21478907 32 18410575055152585597 22033318 11 17982209762305348457 22224240 67 17840579620220723696 22950370 63 18410300189861115355 23379529 103 17909275676615934062 23559900 14 18337099086482398645 239999 70 17700708512251385972 25222932 49 18269834371156993342 314194 84 18266464385413746339 316301 35 18411978023267837554 325973 47 18408326605029198651 3421961 26 18341047509830460056 345986 75 17845944008534292281 3680242 22 18411991256278627075 44062 13 18188485749371745925 444735 79 18265594564906697762 463206 1 18334298634645921491 5104073 3 18131358518464705921 556388 4 18409449210615879886 56633871 153 18196942071842160267 57359948 33 17677317429231139213 6823239 73 17559982989769156646 7970288 3 18337389318855617546 88748 71 18408324363160829391 960060 61 17895480318553114975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.18 12.64 5.06 1.06 14.14 0.02 -0.03 15.72 0.54 -3.74 0.42 -1.04 0.18 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1012.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 184 165 167 215 170 59 53 222 103 190 29 203 139 145 90 4 220 161 83 166 216 93 67 16 210 65 108 213 192 7 191 86 206 132 196 35 134 133 207 77 179 208 105 2 47 140 87 30 147 138 146 57 13 114 221 12 14 6 69 178 54 38 194 115 11 104 193 142 189 150 39 158 110 137 180 106 56 119 70 201 5 174 120 62 37 15 78 25 112 149 135 8 212 141 211 73 116 126 181 111 26 84 151 152 76 204 81 89 66 107 176 118 24 101 49 42 186 10 88 91 32 214 155 202 143 159 130 94 164 82 20 55 64 19 61 160 109 198 46 41 154 97 100 163 153 168 92 144 131 171 124 18 169 96 22 157 23 117 148 27 52 197 200 48 9 218 72 3 217 199 136 68 195 123 129 43 45 28 95 98 183 156 99 31 40 127 188 205 33 21 71 17 113 75 50 219 162 102 173 79 85 80 74 177 51 121 175 58 185 172 182 125 209 128 63 187 122 34 36 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.29 10 -0.88 11 -0.01 12 -0.07 13 -0.15 14 -0.15 15 -0.15 16 0.35 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.81 21 0.05 22 -0.15 23 0.28 24 -0.15 25 -0.01 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.4 32 0.4 33 0.15 37 0.15 38 0.15 4 -0.21 5 -0.36 6 -0.28 7 -0.57 8 0.58 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 6 21 22 24 25 rings 5 8 9 12 15 16 rings 6 11 13 14 17 18 19 rings 25 0 0 0 0 0 0 0 1 3