2995 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 7 7 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 5 6 7 15 20 39 4 8 21 22 9 23 24 8 11 9 12 10 25 26 13 14 15 27 28 16 29 17 30 18 33 19 34 31 32 18 35 19 36 37 38 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 0.0744 4.3434 -1.5283 -2.6511 -0.0267 -0.9775 1.4389 -0.7895 -2.239 1.9492 0.6525 -0.7993 -0.8596 -3.2473 3.387 0.5767 -1.7997 -0.1798 -3.031 5.7066 -0.8334 -1.9609 -3.2454 -3.3171 1.5249 2.15 1.3093 1.8745 1.2264 0.1253 3.4473 3.6227 -1.4494 -4.2239 1.1031 -1.6123 -0.2435 -3.8201 4.2548 5.9772 6.4022 5.8443 -0.0868 -0.7767 1.2641 0.4527 1.3285 -1.0424 -0.5867 2.019 -0.8048 -1.3524 2.0933 -2.3103 3.4234 -1.7986 -1.866 3.4871 -3.2847 4.1532 -3.0261 -1.2859 0.634 1.9693 1.0731 0.1613 -1.1644 0.236 -2.2172 -0.7088 1.61 -2.5844 -2.5444 -2.4481 3.9581 -1.6128 4.0477 -4.2364 5.237 -3.7705 -0.1297 -1.809 -0.4509 -1.9627 -0.3163 0.3916 1.6994 1.0741 -0.3241 -0.2599 -0.5487 0.6324 0.3383 0.6716 -1.2975 -0.8764 0.6061 0.2688 0.5465 -1.3189 -0.9157 -0.3647 -0.3453 0.3386 2.2684 2.4202 0.3902 1.898 -1.4754 -0.689 0.8805 1.5589 -2.0861 -1.3755 -0.313 1.446 1.3469 0.7135 -2.0857 -1.4041 -0.3767 -0.3765 1.1747 1.2615 0.2094 -0.511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BB300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.0065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17191540826715738832 10871710 139 18334867078178232470 1100329 8 18338523070273686507 11045515 52 18187919616589199230 11101153 10 18334575789966349412 11265709 11 18409730685619146187 11578080 2 18042386088399273796 11582403 64 16015206299811121860 13004483 165 18263911185705906411 13140716 1 18340499919112554297 14910302 57 18058460807512861334 15042514 8 18339083696222357211 16945 1 18054244136916252697 17980427 23 17846500374365911375 1813 80 18117541024167537738 20600515 1 18272660047083107647 21120745 212 18339372928484588684 21202864 24 18198065781115007402 21650355 55 18411979152532909002 22112679 90 18338252525771855638 23419403 2 17842239775203288497 23559900 14 17979056499731655267 25147074 1 17842005682802224487 2748010 2 17184782103165278809 43471831 8 17186999242276478059 4409770 3 18190448364288892980 59554788 191 18411703205922880831 6992083 37 18340218422350004459 7364860 26 17907012133686044799 7471813 234 17914322735323686039 81228 2 18340205185155497822 90316 7 18409449146265307898 9925002 15 18339092552618689724 9981440 41 17401472759424365824 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 401.63 6 5.28 1.21 9.46 4.31 0.05 -7.61 1.58 -1.06 -1.32 -0.22 0.5 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 852.857 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 18 1 6 15 9 4 16 10 29 21 19 7 14 22 8 12 17 26 28 23 3 5 24 13 27 20 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 0.27 29 0.15 3 0.14 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.36 4 0.14 5 0.1 6 0.1 7 0.37 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 2 cation 1 2 donor 6 5 8 11 13 16 18 rings 6 6 9 12 14 17 19 rings 7 1 3 4 5 6 8 9 rings 20 0 0 0 0 0 0 0 1 1