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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 1.1354 1.3242 -2.2364 0.047 -1.8269 2.391 -2.1809 -1.3554 -1.1999 -3.4322 0.1493 -2.5504 -2.3636 1.1625 -4.2265 -3.0045 1.3064 -4.3711 2.4596 -3.0811 -1.8355 -2.7272 3.6872 -3.4276 -3.2547 -5.6498 -1.4046 4.9337 5.3043 5.6929 6.4584 6.847 7.2297 -1.4206 -1.1309 -1.439 0.3444 -3.6651 -4.5895 -5.1124 -3.852 -2.1976 -2.7154 -3.9481 2.4714 -3.2248 3.228 -2.5968 3.5697 3.8242 -3.8406 -3.5346 -6.2018 -6.19 -2.2905 -0.6667 -0.9732 4.7092 5.4134 6.7561 7.4491 8.1286 1.6069 -3.4293 3.6568 -0.2262 1.4136 -1.4886 -0.9145 0.0455 -2.0272 -1.4516 -1.3266 0.0194 1.3563 0.5304 -0.2666 -2.38 -2.2138 -2.2388 -0.0426 -0.3067 2.5395 2.3907 0.5204 0.7289 2.0666 -1.9597 2.3133 0.3433 1.3346 -0.8089 1.1706 -0.9729 0.017 -0.14 -2.825 -2.5104 -0.9099 0.2787 0.4518 -0.6241 -2.5489 -1.9844 -3.3804 -3.1291 0.1878 -1.3372 -2.0073 3.4338 1.5935 0.0602 0.4989 2.8608 -2.615 -1.1068 2.0657 1.5288 3.242 2.2357 -1.583 1.9409 -1.8701 -0.1107 -1.5143 0.1361 -1.1075 -0.5766 -0.6267 -0.5021 -0.0723 -0.9749 0.3067 -0.7656 0.3777 1.0589 0.6814 -0.924 -1.3528 -1.9211 -0.0371 0.1431 -0.3559 2.2989 -1.4378 1.5299 -1.0553 3.1665 2.7833 0.4251 -2.8689 -0.2284 0.669 -0.3759 1.4349 0.3902 1.2955 -2.0468 -0.4353 1.2605 1.3728 -2.1172 -0.6108 -1.8968 -2.5994 -2.5423 -1.5794 0.6067 0.7176 2.6042 -0.7474 1.2689 -1.2554 -2.0433 4.1448 3.4705 1.0923 0.0361 -3.4614 -3.0115 -3.2563 0.7873 -1.0844 2.1403 0.2801 1.8916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F0C8700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 140.1662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 14620521180912613720 11578080 2 18269264665220034529 12107698 1 16988840622353809208 12166972 35 16950843721117470598 12422481 6 18115042796458164824 13140716 1 17972045991769335854 13583140 156 15719678761733729670 13782708 43 18409446948176118790 13965767 371 17838371525967140993 14068700 675 18057040422782575199 14142880 1 18342184336851619353 14856354 85 16629960057133839814 15183329 4 12468624033346360506 16114785 44 17969503702502157193 17349148 13 17822292418162075694 18393751 57 17986954248830287854 18603816 31 14780091117424220186 18927931 339 17603311423178899614 21033648 29 18267845282230491688 21315764 268 18339070593131569088 21756936 100 17131833114573576344 22182313 1 17971765376118296886 23569914 2 16627114332595611784 25019877 29 17632306729983050423 2838139 119 16199856350878021480 3380486 145 18188217494215240669 376196 1 16742537622641745549 392239 28 18059023907188179755 469060 322 18261399965820352161 484985 159 16153715310220341425 497634 4 18060135440286985366 508706 21 17967819289105389014 5104073 3 18201721705018349322 6086070 43 18194937726980781480 6376802 137 17914055562556799435 7237137 82 12967115121647349604 79837 15 18336554918933192418 9981440 41 17676757674522271659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.57 13.83 3.18 2.33 29.04 0.35 0.49 -1.63 5.55 -3.19 -0.49 -2.74 1.82 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1426.799 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 15 16 6 13 14 8 7 10 12 3 4 11 9 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.14 11 0.36 12 -0.14 13 0.12 14 0.57 17 0.57 18 -0.29 19 0.36 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.3 27 0.06 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.66 44 0.15 46 0.15 47 0.37 48 0.15 5 -0.48 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.14 8 0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 6 donor 3 10 15 16 hydrophobe 5 4 7 8 9 11 rings 5 5 7 8 12 13 rings 6 12 13 20 22 24 25 rings 6 28 29 30 31 32 33 rings 6 4 6 11 14 17 19 rings 33 4 4 0 0 0 0 0 1 2