4625462 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 16 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 21 22 22 23 23 24 25 26 26 27 27 28 28 29 18 20 8 9 6 7 10 16 19 18 21 8 30 31 9 32 33 34 35 36 37 11 12 13 38 14 39 15 40 15 41 16 42 18 22 23 24 25 21 26 27 24 43 25 44 45 46 28 47 29 48 29 49 50 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 5.6493 -9.8692 -7.077 -0.678 5.7038 -7.78 -7.7881 -9.2148 -9.2229 -5.6787 -4.9772 -4.9284 -3.5827 -3.5338 -2.861 -1.407 3.4759 4.9068 0.7158 7.1856 7.0136 2.7879 2.7805 1.4046 1.3972 8.4518 8.1509 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NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16877659063109844930 10076449 9 17458345243532257653 10299344 5 17275386504079691766 106641 1 11602542017706671756 10674148 151 15267339621826433151 10883706 142 15864066573233070000 11135609 127 18041285486941840508 11315181 36 18273498979515011323 11638347 137 9007061270923116764 12013929 94 18341332284677313227 12082328 90 18411981317465399661 12089408 11 16558751217220871057 12664476 115 16298103198343070276 14040221 8 15195293040284476536 14118638 360 17168419368166920753 14150022 121 16950555542245586957 14251764 18 16415481540865507167 14251764 46 18410575088958059203 14344974 52 17386010614732762796 14428016 248 15430040945973197311 15183329 4 17989203742430904702 15198563 99 18335987450779826812 15247644 1 15267344020352610140 15347591 1 17533766118425760157 15419008 47 17895187814549678028 15461852 350 16081375176153708803 15510794 2 18187086147968054866 15773216 30 17823131233997646090 15840311 113 18411982507630718404 16120349 18 17989203772590764576 1754911 235 18411695491718213485 20105231 36 18410857668301170735 21150785 3 18060137644174920282 21267235 1 18272090495744158801 21360443 120 17489871518818471647 21362267 2 18041267876853883940 21362267 20 18272368711353648879 21362267 313 16516233034108828896 21591340 7 12684812216643103512 21781055 127 14835858299929795779 21792961 116 18131633357579709273 232437 2 15985104115478849087 24771293 8 16588302744934853287 249057 3 17632855360525308181 335352 9 17418372506139761756 33684 2 17203328909915046256 395649 100 14924233759289403185 4017518 198 18187085066670823691 4325135 7 17917993876100010532 44389302 135 16056880183855703854 4625314 4 17895198847713226227 5219985 9 16559030484763954784 5283156 175 17203611480461851714 5758199 1 12973604435142864832 58083652 198 16128376029950635554 59520757 100 17458636670149290658 59521270 166 16630530601306910057 59521660 218 18059575725003835511 6691757 9 15554452933678789295 67123 10 18409449193652216963 9663363 56 18411698791129010856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 37.97 1.23 1.06 12.78 0.03 -0.15 -1.97 -5.81 -1.65 0.01 1.33 0.03 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1267.244 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 2 8 3 9 5 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.08 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.3 17 0.05 18 0.33 19 0.18 2 -0.56 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.06 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 0.37 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 5 18 20 21 rings 6 10 11 12 13 14 15 rings 6 17 19 22 23 24 25 rings 6 2 3 6 7 8 9 rings 6 20 21 26 27 28 29 rings 29 0 0 0 0 0 0 0 1 1