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53 54 55 56 57 58 59 60 61 62 63 64 65 0.6871 3.8883 9.3396 -1.6349 -7.931 1.806 5.056 -4.5123 -3.9221 -3.4561 -2.6056 -2.1562 -5.7994 -5.9445 -7.0376 -0.3648 -7.2911 -7.4706 -5.0568 0.7426 -7.7961 -5.5479 -6.8969 2.9122 1.9197 3.9933 6.2496 7.2179 6.4584 8.3948 7.6353 8.6034 10.5196 -4.7431 -3.8397 -3.2326 -3.7408 -4.6367 -2.3352 -1.4327 -2.2045 -2.7985 -0.4568 -0.078 -8.9181 -7.2647 -8.5432 -6.9361 -4.0008 -8.8462 -4.868 -7.257 3.3187 2.5513 1.3789 1.5003 2.9708 4.983 7.0623 5.7571 7.7981 9.4936 11.1605 11.0833 10.2934 0.0172 -1.1982 1.8844 -1.303 0.2113 -1.9621 -0.2913 -1.096 -0.994 -0.6823 -1.7684 -1.4675 -0.307 1.1006 -0.8255 -2.0131 1.3994 -2.2124 2.1521 -1.2138 2.7027 3.4607 3.7293 -1.2778 -3.4179 -0.9301 0.1882 0.8083 0.0398 1.2803 0.5115 1.1321 2.3424 -2.1558 -0.8597 0.3885 0.0484 -1.3927 -2.5273 -1.0998 -1.6146 -2.8434 -3.0273 -2.0871 0.123 -2.8464 -2.2739 -2.6261 1.9768 2.9129 4.2759 4.7532 -1.9116 -0.3467 -3.8368 -3.8073 -3.7188 -0.1438 0.9272 -0.4287 0.396 1.475 2.7958 1.5121 3.1241 -0.0427 1.046 -1.169 0.5404 -0.4638 -0.4955 -0.7794 0.0197 1.4348 -1.0169 1.5404 -0.8236 -0.1244 0.0271 -0.4257 0.6915 -0.1911 -0.6845 0.3298 0.0249 -0.1216 0.4026 0.1799 -1.1535 -0.4417 -0.1463 -0.1894 -0.9791 1.1819 -0.3977 1.7633 0.9736 -0.5102 -0.1588 -2.0296 -0.9559 1.7189 2.1658 -1.0496 -1.5608 2.5497 1.427 0.2939 1.7482 -0.6627 0.184 -0.8962 -1.5458 0.5083 -0.2947 0.6356 0.2415 -1.9492 -1.6049 -1.2947 0.4887 -0.4886 -1.7839 -2.0488 1.8578 2.8311 1.4896 -1.2734 -0.0713 0.2229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039B6BB300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.8224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 14996562832997668168 10625338 86 18335989730604646136 11061554 47 18336260224458406292 11181472 205 18334296449519494802 11297750 10 17390221521742352934 11477941 20 18272641365104615725 12082328 90 18341891888217994407 12133447 93 18341625776202229844 125118 31 18408605847196654818 12522641 68 18202565103167195630 12758862 56 11386363764348054102 13150687 139 16056606486779487390 13248334 5 18120936101485358210 13673619 4 10303814280657762026 13690498 29 12463576149425023035 13726171 33 18056484951164029233 14040221 310 18058721545833741263 14512766 119 18268996376162531933 150020 25 17775566429487716888 15198563 99 15626234480786982536 15350500 55 18410575080895768790 15461852 350 18201439224333547551 15604295 49 18270676588833189424 16728433 281 17915746379897181209 16989713 51 17488730320612875135 16994733 274 18409726235990596179 1754911 235 16343990212638028714 17686467 74 18261107539283470675 20105231 36 11815894587667248029 21130935 74 18187365385510066931 21298829 104 18408889511878829197 21424621 283 18335985281229803147 23576562 1 16342840183499727345 24771293 8 18334296461439357917 3178227 256 13190342370670522746 3711267 37 18187940516570650412 3918712 181 18337947875405531553 397638 26 13479141189580456985 4073 2 18334861585216592539 4169191 19 18260825990659216047 437795 83 17918001542126615353 44280117 145 18131348653452613823 44802255 64 17775283868359197391 4516262 110 18115861903310259591 504579 68 15410891864591442302 5265222 85 18202281391071439239 54039377 194 13183015251195342373 5776283 40 18343579646803105089 5937810 71 17917721158482989481 6201320 82 18058182643492127953 6289498 60 18187925028291093128 636775 72 18408041797531775725 6673363 416 18343584079784061453 6691757 9 16515688874959309027 999808 66 11458426842515627304 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.59 34.95 3.53 1.2 51.89 1.88 0.3 30.03 -2.92 -5.34 -0.1 1.45 -0.22 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1369.94 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 51 165 103 108 77 81 34 45 86 160 39 139 99 56 88 156 65 43 128 131 75 37 10 11 29 151 158 144 7 98 118 72 85 115 87 49 127 149 61 90 100 97 73 69 145 122 26 82 83 66 58 40 141 31 148 28 71 15 146 91 63 92 150 155 67 21 134 84 123 70 3 95 27 119 78 59 93 125 41 52 55 57 4 163 157 138 12 23 164 137 80 47 8 5 19 106 121 161 120 159 109 24 79 154 135 74 162 25 116 113 68 140 20 36 54 111 89 33 94 62 129 32 117 130 44 50 64 17 13 6 9 142 126 147 35 96 18 76 107 42 22 38 114 30 46 110 101 143 112 133 16 2 152 60 48 124 136 53 14 153 105 102 104 132 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.57 11 0.27 12 0.27 13 -0.18 15 -0.33 16 0.33 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 0.36 25 0.3 26 0.57 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 4 -0.81 45 0.27 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 58 0.37 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.55 8 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 5 5 13 14 15 17 rings 6 14 17 19 21 22 23 rings 6 27 28 29 30 31 32 rings 6 4 8 9 10 11 12 rings 33 0 0 0 0 0 0 0 1 3