5408882 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 8 8 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 18 18 19 6 8 15 5 8 21 17 32 33 6 9 12 9 10 13 11 20 16 22 23 14 15 13 24 25 17 26 18 27 28 29 19 19 30 31 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 8 1 3 11 14 15 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 0.0357 -1.86 0.3502 -4.9898 1.5895 1.3939 3.9319 -0.5919 2.8571 5.3279 -1.9226 2.4302 3.7205 -2.8006 -2.5214 5.9228 -4.1406 -4.0048 -4.7279 3.0141 0.1543 5.9658 5.3472 2.2606 4.5687 -2.3569 5.332 6.9436 5.9583 -4.4771 -5.8113 -4.6156 -5.9911 1.2824 -2.4995 -0.9843 1.9983 -0.3744 1.0124 -0.0059 0.0137 -0.9031 -0.5319 -0.0988 1.9162 1.3876 1.0512 -1.4699 -0.7928 0.9289 -1.5277 -0.4025 -1.9753 -1.9692 0.1756 -1.459 2.9846 2.0686 2.0432 -1.5308 -1.1764 0.1254 -2.503 -0.4775 2.9389 1.8529 0.0248 0.1008 0.1295 -0.2017 0.1529 0.0885 0.2287 0.0523 0.2236 0.3039 0.0037 0.0922 0.1638 -0.0769 0.0342 -1.0765 -0.1254 -0.0226 -0.0959 0.2717 0.1616 0.8483 0.8904 0.0416 0.167 -0.0987 -1.6297 -0.9817 -1.6726 -0.0027 -0.136 -0.2236 -0.235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052887200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.7664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18339356474227689209 10616163 171 18339641238965096015 11405975 8 18409164441552182336 12107183 9 17832701270997470761 12236239 1 17894351064619757126 12507560 40 18270677683542745984 13167823 11 18337105760676603026 13288520 33 18412829087942868558 13533116 47 14404910150989015686 13675066 3 18131344250272033688 13760787 19 18186519895527381810 13862211 1 18410569579053471978 14251731 8 18410575067572932604 14341114 176 18410579525670052984 15042514 8 18192716872459757051 15099037 51 18411419488398079302 15196674 1 18410291449465751832 15242439 84 18343864403129041128 15375358 24 18272932721619334679 15536298 74 18340766048234568968 15788980 27 18334577957742919152 17492 89 18120374516919287770 17804303 29 18410856581183373260 17834072 8 18411135818445160724 17844677 252 18410581716135165296 1813 80 16950557805213127948 18186145 218 17968085456502015348 200 152 17989486337686964034 20645477 56 18334576802913843661 20645477 70 18343866632523120582 20681677 155 18261109669007027226 21065198 57 18339077197957450184 21267235 1 18409455812355277091 21279426 13 18267868276730838678 21421861 104 17533486847115660210 21452121 103 18200019781314611864 21709351 56 18410285921821736901 221490 88 18192156103832003962 2215653 11 18202283563643512414 23175994 123 17489591172816285417 23402539 116 18272081691404041381 23402655 69 18409165532584696908 23559900 14 18343578560339642696 29717793 49 18131349721633218108 3004659 81 18188213105507698174 335352 9 18410572855691279116 3545911 37 18411700963559419177 4214541 1 18410291419574982601 4463277 17 18410293619146883796 474 4 17169270549270890308 4990 188 18343026584043220502 5104073 3 18410290349838054456 542803 24 17095243614074808398 559249 180 18409725132326750162 58051976 100 18334856138437775631 59755656 215 18340207375604227654 633830 44 17604146034071940936 69090 78 18410851084057790011 77779 3 18409729603208038865 90127 26 18260835933440240016 9709674 26 18265616674253611587 9981440 41 17035852672872681968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.31 12.1 1.96 0.68 4.21 0.01 -0.06 -0.49 -1.59 -1.2 0 0.44 -0.05 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 814.675 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.16 10 0.14 11 0.01 12 -0.15 13 -0.15 14 -0.15 15 0.54 17 0.1 18 -0.14 19 -0.15 2 -0.57 20 0.15 21 0.4 24 0.15 25 0.15 26 0.15 3 -0.6 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.9 5 0.1 6 0.08 7 -0.14 8 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 1 3 5 6 8 rings 6 11 14 15 17 18 19 rings 6 5 6 7 9 12 13 rings 19 0 0 0 1 1 0 0 1 6