5282179 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 8 8 8 8 8 8 8 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 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 2 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 26 26 26 27 27 28 28 28 29 29 29 30 32 32 33 34 34 35 35 35 36 36 36 37 37 37 38 38 15 47 17 48 19 20 23 56 22 30 71 31 70 16 28 29 31 34 59 34 35 36 14 15 16 39 14 17 18 40 41 42 19 20 22 43 21 26 19 23 24 25 27 24 25 31 30 44 45 46 32 49 50 51 52 53 54 55 33 33 57 58 60 61 37 62 63 38 64 65 38 66 67 68 69 1 1 1 1 2 2 1 1 2 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 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 14 16 15 39 2 1 13 14 18 17 40 2 1 15 1 12 19 20 1 1 16 9 12 22 43 1 1 17 2 13 21 26 1 1 24 20 22 31 8 10 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -0.1406 2.1499 2.2858 -0.2689 3.7116 -3.243 5.9209 -2.3959 -1.7006 -3.8839 -6.0627 0.2679 2.4295 0.9374 0.3417 -1.1711 3.0633 2.614 1.7955 -0.5579 4.3187 -2.1681 3.5407 -1.8261 4.508 3.3054 5.2642 -3.0107 -0.771 5.6434 -2.6889 6.3838 6.575 -4.8706 -6.9284 -6.9065 -8.2373 -8.2245 0.8977 2.9727 0.8595 0.3799 -1.1473 4.1082 3.5519 2.4032 -0.0546 1.9493 5.1417 -3.8073 -3.0344 -3.3035 -1.2469 -0.4354 0.0953 3.8663 7.0994 7.4498 -4.1064 -5.1689 -4.3388 -6.5325 -7.0903 -7.0644 -6.4902 -8.2862 -9.1014 -9.0796 -8.2719 -1.7767 5.6441 2.744 -1.5717 1.9552 -0.2872 -0.4266 1.1109 -1.5071 -1.456 3.5634 -0.8451 -2.0275 2.0261 0.7056 0.9273 1.6601 2.2929 -0.4659 0.5487 1.4404 0.4851 -1.0516 1.2179 -0.2533 0.3386 -0.9735 0.0231 -1.7635 3.8351 4.6532 -1.5773 -0.6236 -2.3529 -2.2577 -1.8612 -0.849 -3.1299 -1.3743 -2.8727 2.9054 1.6283 1.2143 -0.0106 2.301 0.7669 -0.8027 0.4681 2.5019 -1.852 -1.8871 3.2595 3.6816 4.8775 5.6246 4.6523 4.6563 -1.374 -2.891 -2.7148 -0.258 -1.7067 -2.8219 -0.0257 -0.4866 -3.0982 -4.1073 -1.2046 -0.8812 -3.1753 -3.431 -1.0235 -0.6344 1.7594 -1.9071 2.3684 2.2415 2.3952 -1.1965 2.1003 1.9807 -0.5136 0.256 -0.2401 -0.5157 -1.012 -1.3681 0.9737 -1.0087 -1.849 0.4811 1.3642 1.3284 -1.2079 -0.6045 1.0364 0.5534 0.1875 -3.294 -1.9743 -1.1034 -0.8077 0.764 0.9084 -1.3873 -0.0176 0.578 -0.2114 0.2202 -0.7822 -0.4954 -0.6893 -1.2689 -2.4228 -1.2644 -2.1085 -3.3382 -3.97 -3.7245 2.6977 -0.9975 -3.0461 -0.623 -2.1885 -0.9228 -0.6218 -1.8514 -0.1397 2.5571 -2.002 0.4367 -0.538 1.6244 0.5592 -0.8143 0.812 1.306 -0.0429 -1.8643 -0.3256 0.1175 -1.4377 2.5869 2.4274 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050998300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.4327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17459453464858215178 11115154 58 18186241745087823933 11135926 11 14636020872656502698 11297750 10 18413100662904599680 11331351 85 18201433727677371697 11828532 37 18042128833408179323 12342043 65 18201994417612728376 12422481 6 13613980872374345321 12633046 712 17532960383262553947 12788726 201 18041293096737301273 13636023 51 18056754553669147345 13782708 43 18273214210024272471 13947930 73 18130509755127949471 14068700 675 18259703384865844892 14294032 229 17825103702223604933 14747281 78 12252174135310217235 15183329 4 17240201041317547759 15510800 12 18272651229637127415 16994733 274 12251897131843068975 20775438 99 17612867515128647867 21344244 78 15913336805184832907 21792965 68 8070022273245117910 23559900 14 18192435388902881635 23569914 2 12181553778911264694 23569943 247 18409166581069362931 3004659 81 17530678831641053659 3103668 31 18114452368037792141 3380486 145 17202177691139863140 3633792 109 16660646267076541446 392239 28 15482378786245934966 4066623 53 18040994085641600669 463206 1 18187649166815318755 4756326 101 16517666995699801812 513532 50 18119808264599836849 6009941 240 17631174078788167865 86090 222 17703243853116503358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 720.12 18 4.15 2.32 24.14 3.82 0.02 -25.54 3.62 4.33 0.9 -3.29 0.03 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1577.002 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 12 11 13 3 4 9 8 2 6 7 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.68 10 -0.87 11 -0.81 13 0.14 15 0.4 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 0.49 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.18 32 -0.15 33 -0.15 34 0.64 35 0.27 36 0.27 4 -0.57 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.15 58 0.15 59 0.4 6 -0.57 7 -0.53 70 0.45 71 0.45 8 -0.53 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 20 1 1 acceptor 1 1 donor 1 10 cation 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 24 anion 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings 38 5 5 0 1 1 0 0 1 168