245005 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 83 84 85 86 87 88 89 90 91 92 93 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 31 32 32 32 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 44 45 45 46 19 33 20 34 22 36 25 37 24 68 26 69 29 38 28 70 31 40 33 37 16 27 32 14 15 16 22 20 21 47 18 23 48 17 49 19 20 50 19 25 51 26 52 27 28 31 30 53 24 54 55 25 29 56 29 57 58 59 30 60 61 62 63 64 65 35 66 67 39 71 72 73 74 75 76 77 78 79 41 80 81 82 83 84 85 86 87 88 42 43 44 89 45 90 46 91 46 92 93 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 1 1 1 2 1 2 1 1 1 1 13 14 15 16 22 1 1 14 13 21 20 47 2 1 15 13 18 23 48 1 1 16 12 13 17 49 3 1 17 16 19 20 50 1 1 18 15 19 25 51 1 1 19 1 17 18 26 1 1 20 2 17 14 52 2 1 21 14 28 27 31 2 1 22 3 30 13 53 2 1 24 5 25 23 29 2 1 25 4 24 18 56 2 1 26 6 29 19 57 2 1 28 8 21 30 60 1 1 29 7 26 24 61 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 83 84 85 86 87 88 89 90 91 92 93 1.33 -1.8865 -2.8988 3.0144 2.0509 0.6878 2.6757 -6.2784 -4.473 1.2501 3.3813 -3.1657 -2.0553 -2.5028 -0.6528 -1.8691 -0.8961 0.5822 0.5531 -1.444 -3.9654 -3.1188 -0.1406 1.3275 1.764 1.2792 -3.9604 -4.9183 1.409 -4.5763 -4.4989 -3.0421 1.782 -0.8035 -4.4048 -3.3711 3.7307 2.5943 3.073 -4.9483 5.0199 5.5971 5.6538 6.8081 6.8648 7.4419 -2.4424 -0.786 -1.4102 -0.9144 0.6536 -0.7008 -3.0119 -0.221 -0.7036 1.797 2.3225 -5.0022 -3.6065 -4.879 0.6281 -4.8574 -5.229 -5.5295 -3.9298 -2.5043 -2.471 2.014 1.3385 -6.8258 -0.3089 -0.094 -1.2267 -4.279 -5.0116 -4.9638 -2.9169 -3.0722 -4.461 3.51 1.7501 2.5589 3.883 2.9941 3.2867 -5.9848 -4.9086 -4.3126 5.1139 5.2313 7.2572 7.3595 8.3848 1.3662 2.7221 -2.9533 -0.5295 -3.3969 -1.0794 -2.8627 0.2733 2.8274 1.1371 0.6755 -0.5865 -0.6226 0.8935 -0.9175 -0.6924 0.5068 -0.0953 0.1641 1.6186 1.0444 -1.5833 -2.3781 -2.3032 -0.9698 -0.9355 0.6235 0.1527 -2.3222 -1.3149 2.493 -0.8268 1.5309 3.5515 -1.0155 -3.8112 0.2944 -3.4119 2.2909 4.1511 0.6831 1.9169 -0.1852 2.2822 0.1804 1.4141 1.2457 -0.7209 -1.6424 0.8389 0.8465 2.0128 -1.4494 -2.8782 -2.9928 -1.0595 -0.6391 0.4581 1.4505 0.4604 -2.9963 -1.742 -1.8513 2.555 3.2269 -0.0179 -1.7481 -3.338 -0.7978 -0.2459 3.1266 3.7478 4.5118 -1.3916 -1.7463 -0.0778 -3.5641 -4.832 -3.7986 -3.9857 -4.1004 -2.6325 1.6244 3.1357 2.6898 4.25 4.3425 4.8811 2.6061 -1.1562 3.2433 -0.4963 1.6985 0.7586 0.8205 -1.0526 -0.9399 -1.3842 2.6581 1.1109 -0.7109 -1.7881 3.056 -2.8669 1.4938 -0.745 -0.8272 -1.4382 0.7899 0.9958 -0.9868 0.542 0.0554 -0.2813 -1.3778 -1.3049 -0.8427 -1.4281 1.3649 1.221 -1.1307 0.7014 -1.0527 -0.4203 2.9283 2.0268 1.2288 3.5728 -2.0802 -1.7605 2.4129 1.9869 -2.0239 -1.1349 -1.4358 -0.2461 -0.848 0.3418 0.0409 -1.8641 -2.5125 1.0756 2.0369 -1.5425 -0.6416 -2.465 -2.2789 -0.6024 -2.5235 1.5436 1.5191 1.8472 -2.1832 1.0765 -0.0814 -1.7538 -0.048 0.1504 3.4363 3.0969 -2.354 3.3227 -1.3245 2.1018 0.4194 1.539 4.5941 3.0271 3.6484 -3.0451 -1.8237 -2.1545 2.5868 2.5194 3.1765 1.6856 1.2972 2.9827 -1.6875 -3.0994 -1.5137 -2.1234 -0.0015 -1.0814 1.0325 0.4986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003BD0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 244.8282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17540531319336516677 11007060 377 18196369449843856456 11135926 11 17631748092756431918 11578080 2 18116140078554971997 13726171 33 18270970046467663777 14747281 78 18198060275236959369 15183329 4 17703795855582817176 15324884 4 17342906508098119353 18608769 82 18340208604777803207 19319366 153 18335137561944087162 20511986 3 18261101920659074502 21033650 10 18261383443471937881 21814621 53 18113058225621027120 22393880 68 18130776897755529549 23559900 14 17060049393647143707 27425 322 17605266277786760941 392239 28 18271536393803097268 4093350 32 16878490255303636450 469060 322 18199485418083036054 6086070 43 18058430080509508720 6669772 16 17845074333981855496 77296 10 16950572103412243104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 877.11 13.57 4.05 2.89 15.01 0.01 -1.87 -7.65 4.22 -2.3 0.93 -1.31 0.56 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1921.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.43 10 -0.57 11 -0.57 12 -0.81 16 0.27 19 0.28 2 -0.56 20 0.28 22 0.28 24 0.28 25 0.28 26 0.28 27 0.27 28 0.28 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.66 34 0.28 36 0.28 37 0.63 38 0.28 39 0.06 4 -0.43 40 0.28 41 0.09 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.68 6 -0.68 68 0.4 69 0.4 7 -0.56 70 0.4 8 -0.68 89 0.15 9 -0.56 90 0.15 91 0.15 92 0.15 93 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 10 acceptor 1 11 acceptor 1 12 cation 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 13 14 21 22 28 30 rings 6 41 42 43 44 45 46 rings 8 12 13 14 16 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 15 18 19 23 24 25 26 29 rings 46 15 14 1 0 0 0 0 1 1