44493436 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 34 34 35 35 36 36 37 37 38 39 40 40 41 41 42 42 43 43 44 11 17 16 19 69 33 37 30 12 14 16 13 21 22 23 30 68 38 39 11 12 15 45 13 46 47 48 49 50 19 20 51 52 53 54 18 18 23 24 55 56 57 58 59 25 60 61 62 63 64 26 27 65 28 29 27 66 67 31 70 32 71 34 33 72 33 73 35 36 38 74 39 75 40 41 76 77 42 78 43 79 44 80 44 81 82 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 15 12 45 2 1 11 1 10 13 46 1 1 14 6 20 19 51 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 -0.6221 0.9311 -2.4369 0.5523 2.0253 0.3495 -2.0279 0.4195 -2.2016 -0.7719 -0.7372 0.4704 -2.0214 -0.316 -0.8677 0.8872 0.6673 1.4366 -1.5251 0.6721 -1.1724 -3.3923 1.1837 2.7303 -0.7128 2.481 3.2526 0.3022 -1.3025 0.8665 0.7276 -0.8772 0.1378 -0.1993 -0.002 -1.3967 0.7651 -1.0249 -2.3573 1.4607 0.283 1.6744 0.4968 1.1924 -1.6661 0.1345 1.3725 0.6481 -2.1805 -2.8669 -0.6745 -0.7887 -1.8306 -0.0581 -2.044 -1.2693 0.9483 1.5922 0.233 -1.6881 -0.2582 -3.8461 -3.4217 -4.03 3.3385 2.9128 4.2567 -0.5771 -3.2003 0.7887 -2.0972 1.5228 -1.3704 0.9137 -1.6003 -0.9217 -3.306 1.866 -0.2599 2.2202 0.1217 1.3597 0.3784 -0.4022 -1.724 -2.6945 2.9831 -1.8824 -0.6287 2.3865 4.4354 -1.9803 -0.5157 -2.3245 -0.1141 -2.8086 -2.9718 -0.6971 0.8081 0.2973 -2.1451 -3.3061 0.1849 -0.6707 1.8062 0.7802 -0.5815 2.2745 1.762 -1.531 -0.342 2.9236 -2.2409 -1.0518 -2.0013 3.4468 3.4799 3.9075 -1.9839 3.9791 4.3875 -0.7753 -2.4763 -0.0592 -1.7603 -0.5518 -2.1249 -0.4173 -1.8928 -3.4069 0.9709 -0.52 -3.6647 -4.0006 -2.9221 -2.8274 -2.866 -1.2782 -2.5491 -3.6715 -4.141 1.1035 0.5062 0.3255 -1.1271 -1.2974 0.4024 3.0713 2.1411 2.2229 -1.3272 -1.7094 0.3918 -2.975 -0.8608 3.1244 3.9334 4.0238 4.7641 -0.3793 -3.4169 0.8794 -2.1438 0.0051 3.2666 6.6162 5.4632 -5.3616 -0.0229 4.9064 0.0593 1.5871 -2.2018 2.6519 2.1445 3.5065 1.4187 5.8158 1.4863 5.422 3.4323 4.4805 6.4715 6.8628 -0.809 -0.4741 2.603 4.6977 -2.0206 2.8104 3.8545 -1.9023 -3.2618 0.374 -3.0251 -4.3847 -4.2663 -0.5204 -1.8965 0.0159 -6.531 -2.6865 -0.8598 -6.4962 -7.7438 -7.6741 -8.9217 -8.8868 3.2629 1.4857 3.0585 3.5266 1.4296 1.9918 5.2308 1.8576 0.974 0.7688 7.113 7.0859 7.6015 6.3935 7.421 -1.1105 -0.3059 -0.5326 -1.4686 0.1602 5.5152 2.2128 4.0228 1.6797 5.9163 -0.9488 -3.3673 -2.9279 -5.3341 -2.3565 1.0803 -3.7657 -0.4918 -5.5689 -7.7766 -7.6479 -9.866 -9.804 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6EA7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.9214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 16102387847992406832 11115154 58 15818092714520188261 11331351 85 14885841080140949319 11578080 2 15248665555564503337 11607047 403 15093569621934518137 11720765 8 15597696763831524996 1200032 147 13128908008239385660 12355185 293 15167876691917952516 13947947 73 14799709540221739534 14068700 675 15673975305598177105 14415361 349 15750826654822895970 14537116 161 15162249378806884748 15183329 4 15813871676390564598 15439362 3 15375053360093262820 18365409 1 15464563321689408453 21033648 29 13343968063016084771 21779490 27 15535490729664653013 23559900 14 15094976992348862111 3388396 114 16675765656018907664 4066623 53 15527887619358496829 513532 50 15024051972512571269 6697151 62 15171826309563205108 6700243 42 16547707851834674976 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 20.02 5.45 2.67 30.08 6.06 -0.21 -22.05 10.3 0.02 -1.77 -2.07 1.64 -3.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1849.352 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.1 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 82 51 57 11 38 54 19 33 22 35 66 81 58 70 32 65 10 44 24 62 36 37 78 9 84 75 63 69 59 40 53 15 77 72 25 55 5 49 76 14 48 60 79 46 6 43 12 13 68 67 73 56 26 42 41 39 45 71 74 17 4 80 83 3 50 85 61 2 30 31 20 86 21 7 23 34 18 27 8 16 29 28 52 64 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2