60192929 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 16 8 8 8 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 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 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 3 4 5 15 11 39 8 9 13 8 9 10 30 11 31 13 32 12 14 33 34 16 18 20 35 25 26 17 21 19 36 37 24 38 22 40 41 24 42 23 43 23 44 45 46 47 48 27 49 28 50 29 51 29 52 53 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 8 9 10 30 1 1 8 5 11 7 31 2 1 9 5 13 7 32 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 -2.7832 1.1066 -3.3101 -2.6386 -1.2864 -0.6087 0.8499 -0.2056 -0.2179 1.4098 -0.1533 2.6339 -0.435 0.6617 -3.7618 3.4498 4.4683 3.1101 4.953 1.1378 3.2935 5.3014 4.0936 2.3619 -4.1209 -4.1731 -4.8911 -4.9433 -5.3023 1.6606 -0.3415 -0.1266 -0.2496 -0.9365 -0.3069 4.0508 5.3266 4.0623 1.1106 5.8282 4.1721 0.5527 2.5507 5.6596 6.1231 3.4277 4.4366 2.7318 -3.8047 -3.9051 -5.1696 -5.2627 -5.9014 1.6684 3.1772 2.1359 2.5644 0.8798 -1.4686 0.654 1.3208 0.7034 -0.7434 2.8201 -1.1983 -0.5023 -1.5458 0.2946 -0.3671 0.5658 -2.4556 1.6525 -2.8033 -0.449 1.0553 0.3519 -3.2581 -0.6929 0.1945 -1.7805 -0.8932 -1.8806 1.364 0.8685 1.5956 3.3487 3.1733 -1.2437 1.0543 -0.0292 -2.8252 4.1444 2.157 2.4138 -3.4312 -1.1227 1.8383 0.3375 1.0957 -0.3048 -4.2378 -0.6309 0.947 -2.55 -0.972 -2.7278 -0.2517 -2.2054 -1.5151 0.8748 -0.5291 1.9082 -0.5855 -1.4815 0.5185 -0.9807 -1.65 -0.4908 1.2899 -1.8422 0.268 0.4278 -0.1883 -0.8622 0.7756 -2.2137 1.7632 2.1331 2.7499 -1.7237 -0.6493 1.5971 -0.2376 2.009 1.0916 -0.3703 -2.4702 1.1523 -0.696 -2.3277 -2.2253 -1.077 -0.526 -0.4893 -2.3058 0.351 0.8978 -2.8793 2.1834 2.8109 2.0142 3.204 3.5575 -2.0117 -1.6871 2.3328 -0.9515 3.0441 1.4123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039678A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.9739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18059584633066056648 11578080 2 17916879997648751185 11582403 64 16818770174373573684 12160290 23 16881609428005709829 12422481 6 18340474613154956142 12892183 10 17846225436345359891 13034934 17 18340754971107756820 13083527 12 18188211025994298037 13583140 156 17976801117841087014 13782708 43 18339646621213258582 146900 427 17275107240647473306 14840074 17 18265893747236919300 14848178 5 16081361960122373795 14950920 106 17417537899901001275 15183329 4 10881668114066171745 16126227 98 17700126888508155736 17349148 13 18261682561604127065 17809404 112 18335693902533144895 17913733 40 17704064097533180362 1813 80 18187661197402926983 21756936 100 15912750808848201314 23398203 216 16481312798082021984 23557571 272 18190181178816277037 23559900 14 17971758774785269806 25222932 49 17677333951696292578 350125 39 18059855065613687094 392239 28 17704064123002063442 4340502 62 17632299012158420354 469060 322 18125977555143614527 5104073 3 18271246002068046867 57527293 21 18335978679632499058 613672 6 18260832618321709487 6287921 2 18271821076650691645 6371380 46 17404873548820582509 6442390 28 17917427674803936534 7399639 24 18343014472130054408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.09 10.96 3.24 2.51 4.2 1.16 0.39 0.05 7.21 -1.09 -2.32 -0.74 -0.6 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 23 30 25 22 19 33 3 32 21 27 26 31 6 14 15 17 13 8 20 2 29 7 10 5 28 18 11 16 24 9 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 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 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings 29 3 3 0 0 0 0 0 1 1