55245 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 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 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 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 24 24 26 27 27 28 28 30 30 30 31 31 31 32 32 32 7 49 25 29 31 32 5 7 8 14 6 9 33 12 13 34 10 19 11 35 36 10 37 38 40 41 12 17 39 15 16 42 43 44 45 46 18 20 18 47 48 23 24 21 26 22 50 51 25 52 25 53 54 27 55 28 56 30 29 57 29 58 59 60 61 62 63 64 65 66 67 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 3 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 8 14 1 1 5 4 9 6 33 2 1 6 5 12 13 34 1 1 7 1 10 4 19 2 1 11 8 12 17 39 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 1.9822 1.1482 -5.7223 1.3134 2.0771 1.1749 2.4663 0.7024 2.88 3.229 -0.1642 0.4495 1.9922 0.1846 0.3493 1.2143 -1.6503 0.9051 3.389 -0.3904 1.1431 0.4444 -2.4648 -2.1774 0.9086 4.1396 -3.8192 -3.5319 -4.3529 5.0537 -6.4342 -6.4393 2.8147 0.4209 1.5091 0.1344 3.7845 2.2862 -0.1204 2.9248 4.314 2.2362 2.9478 -0.5014 -0.3961 0.5846 0.2799 1.8041 2.7264 -1.3191 -0.697 1.5466 1.3259 -0.1641 -2.0611 -1.5974 -4.4331 -3.9159 6.0424 4.6769 5.1709 -5.8331 -7.3561 -6.7138 -6.1682 -7.5218 -6.2366 4.3175 -6.1968 1.1974 1.9533 0.8019 -0.3688 2.9988 1.3975 1.5077 2.889 0.1112 -0.9301 -1.4268 2.5644 -2.2704 -2.7269 0.4024 -3.2415 2.6931 -2.9321 -4.5246 -4.0342 0.7079 0.3587 -5.0239 2.4449 0.9725 0.623 0.9299 2.1427 2.1002 0.5622 0.3932 -0.0232 1.1167 2.1805 0.9506 1.6309 -0.3374 3.6785 2.9883 -1.0575 -1.615 3.1636 1.8369 3.241 -2.5635 -3.4497 4.9343 -3.3644 -2.2391 -5.2304 -3.6224 -4.5662 0.7429 0.0821 1.1966 0.5835 1.868 1.3091 3.0093 2.9847 2.4639 1.5937 -0.4953 0.5959 1.0718 -0.0339 -1.0471 0.0567 0.3386 1.0228 1.4256 0.1772 -0.9608 2.1163 1.5247 -0.7763 0.184 2.1895 1.2129 -0.0237 2.3066 -0.5536 0.9278 -0.9348 -1.1698 0.6087 -1.8096 -1.6395 0.7337 -0.7688 -1.8387 -1.4366 0.9368 -0.1484 -2.9392 -0.826 1.1447 0.3128 2.1372 -1.6501 -1.4795 2.3815 3.0294 -1.7778 2.2225 1.3992 3.193 1.6813 0.6033 1.768 1.9768 2.8582 2.8828 0.0757 -0.7712 -1.9549 1.3266 -2.3135 -2.549 -2.6476 1.6031 -2.3043 1.9522 -2.5596 -3.5396 -3.5969 -1.0655 -0.3586 -1.7556 1.2404 0.9778 2.0926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D7CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.4187 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17193142076291854928 10554248 39 18124014769204008725 10721379 63 17680447553687469725 11488393 25 18191326912702952450 11505856 67 17467641828740385397 12156800 1 15867210162264694234 12160290 23 17684074060916143254 12549972 3 17272302515935441744 12788726 201 17472125653952617883 131258 43 17769104444779747894 13140716 1 18340188769890472779 13681431 1 18048311146139179950 13690498 29 16906085566068076134 13757389 114 17828221096143533453 14150022 121 9726537631345358932 14363568 33 18125986184055022402 14400156 350 18262222335956821605 14955137 171 18338792300219287746 15420108 30 18123437661945765442 16114785 44 17393898679029219024 1813 80 17838331879013469379 20739085 24 18125423225147559211 21033650 10 17613154483521185856 21120745 212 17333665873039021702 21716022 299 17978812120239021486 22899556 56 17122226939385743848 23558518 356 17471001953143559356 23559900 14 18197492923252367219 23929065 36 17116607382659200664 24941158 1 18195554548471679043 27425 322 18127967718672737373 3178227 256 18409451353846661642 3380486 145 16475942396708021770 35225 105 17978235189955938115 3729539 64 18265075573584503982 4058900 60 18262252061836784281 44317340 157 9655281628924397497 484985 159 17479789096381629852 6523845 18 18269572687299859473 6679774 75 18259977181016628626 81228 2 17326887881647852521 9658208 31 18124883609978472496 9841814 1 18045498613108156451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.83 9.17 6.92 2.27 17.19 11.76 -0.22 -12.19 -2.17 -6.45 -1.9 -2.34 -0.04 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.195 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 11 0.28 12 -0.28 15 -0.14 16 0.14 17 -0.14 18 -0.14 19 -0.2 2 -0.57 20 0.14 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 0.49 26 -0.2 27 -0.15 28 -0.15 29 0.1 3 -0.84 30 0.2 31 0.37 32 0.37 49 0.4 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 30 hydrophobe 5 4 5 7 9 10 rings 6 15 18 20 21 22 25 rings 6 17 23 24 27 28 29 rings 6 4 5 6 8 11 12 rings 6 6 12 13 15 16 18 rings 32 5 5 0 0 0 0 0 1 5