11431912 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 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 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 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 36 8 9 17 24 20 58 23 24 26 20 26 57 10 13 37 11 14 38 12 39 40 12 41 42 18 19 43 44 15 45 16 21 17 46 47 20 48 49 50 22 51 52 53 54 55 23 56 25 28 27 59 60 31 29 32 30 61 30 62 63 33 64 65 66 67 34 68 35 69 36 70 71 72 73 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 10 13 37 1 1 9 1 14 11 38 2 1 17 2 20 16 48 2 1 20 3 17 7 52 2 1 14 9 45 15 16 21 1 1 19 13 51 22 56 23 2 1 27 25 32 29 30 62 1 1 28 24 61 30 63 29 2 1 31 26 64 33 34 68 1 1 34 33 69 35 70 36 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 2.6469 -1.8433 -3.6363 4.4469 -0.9148 -5.5263 -4.6439 3.8943 2.2999 5.0409 3.3594 4.7216 4.1021 0.9517 -0.2314 -1.4791 -2.3916 5.5591 4.2093 -3.7721 -0.4337 3.3388 3.4708 -1.1372 2.3255 -5.4514 1.6748 -0.655 0.7349 0.1939 -6.2468 2.1462 -5.7524 -4.451 -3.9463 -2.6045 3.8118 2.2699 5.9891 5.1461 3.3793 3.1164 5.0156 3.2684 0.96 -1.1837 -2.0274 -2.5026 6.5298 5.2923 5.0478 -4.2393 -0.6329 -1.2881 0.423 2.499 -4.6406 -3.2949 2.7329 1.5985 -0.9872 0.3402 0.5065 -7.2208 3.2241 1.9383 1.6519 -6.3468 -3.8481 -4.5189 -2.7087 -2.1121 -1.9558 -1.3955 -0.6107 -2.1552 3.3605 0.1704 -1.6343 -0.8718 -1.4101 -2.7034 -1.8063 -3.1927 -3.1381 -0.0469 -2.6158 -3.0492 -2.9899 -1.7934 -4.1834 1.1191 -1.9997 -3.6491 2.137 3.2582 0.2561 4.2557 -0.79 4.2168 1.3376 3.3258 2.2556 0.4688 5.2732 1.5686 1.5997 2.6941 2.7383 -2.1539 -3.3955 -1.8333 -1.0798 -2.5401 -4.2047 -0.0809 0.1207 -2.171 -2.9624 -3.9307 -1.644 -4.112 -5.1326 1.1161 -2.9058 -4.722 -3.182 -3.5144 2.1572 -0.1118 -1.315 5.2498 4.0576 1.3463 3.3867 2.2025 0.4586 5.1837 6.2709 5.1983 2.4778 0.6968 3.6184 3.0715 1.7615 3.4459 0.6477 -1.203 -2.5974 -0.6129 0.7647 1.0719 -0.9371 1.3658 0.1628 0.4246 -0.8403 -0.2008 2.0454 -0.504 -0.0248 -0.889 -0.5775 -0.1683 1.1009 -1.1935 1.3399 1.1005 0.1275 -0.4321 0.0846 0.1851 -1.2762 -1.3197 -1.6515 -0.8393 0.205 -2.2413 0.7899 1.4206 2.0087 2.6631 2.1713 1.0118 0.9734 -0.3896 -1.7233 -1.1861 2.6515 2.7397 -1.499 -1.9466 -0.7501 0.5035 0.3105 -0.6206 0.4103 -0.7928 1.2531 1.8404 2.0041 1.786 -1.6112 -2.948 0.3035 0.879 -2.3528 -2.6648 0.1977 -0.2694 -2.4101 -1.8409 -3.2157 0.7916 1.4291 2.0216 3.7003 2.6719 2.1379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE6FE800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 17975688390789125237 10838868 217 17906454325711232361 11513181 2 17917712435330493302 11756154 67 18197222434432909918 12422481 6 18340764858481103295 12788726 201 17985273121189256137 14289585 56 18046065956391115376 144659 178 18343021103470311473 14784336 7 17479999235872254167 14790565 3 17615409594369443820 14955137 171 18262244322083657535 15081414 286 18335975450181395014 15297060 5 17910958264513665832 15840311 113 18202282464664627819 16112460 7 18410292523370957016 16993438 75 17253996351253913960 17818456 19 18130790066357828697 20739085 24 18335422352555785877 20764821 26 18191289499928203908 21792965 302 18199481978753391502 338550 245 18343863307659232113 3493558 16 17487624026429384603 53814476 47 15291026598692795209 9982175 49 18339933627891217945 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 700.67 12.95 7.34 2.02 8.86 5.39 -0.2 -4.85 -3.96 -8.15 2.74 0.99 1.45 -2.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1421.727 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 2 7 5 13 10 12 1 3 9 6 11 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 36 4 4 0 6 6 0 0 1 26