22195984 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 16 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 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 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 19 19 20 21 21 22 23 23 24 24 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 20 25 17 22 18 27 29 28 30 27 28 11 12 15 13 14 16 18 20 45 13 33 34 14 35 36 37 38 39 40 17 41 42 18 43 44 19 21 46 23 22 47 48 24 27 25 26 28 49 50 51 31 52 53 32 54 55 56 57 58 59 60 61 1 1 1 1 2 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 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -2.5924 6.5575 -0.1226 -2.4374 -4.0788 -4.5187 -6.1138 4.9124 2.2209 -1.22 4.6604 3.8115 3.3213 2.4722 6.1883 0.9443 6.4871 -0.1798 6.7014 -2.4175 6.9293 6.8312 -3.4824 -4.4942 -4.1395 -5.7798 -3.5524 -4.869 -2.4404 -4.7465 -1.1421 -3.7104 4.6634 5.4554 3.9405 3.7592 3.154 3.3723 2.477 1.7064 6.1984 7.0029 0.9531 0.7392 -1.1255 6.6982 7.1386 6.9242 -6.4184 -5.6071 -6.3451 -3.2863 -2.5363 -5.3851 -5.3634 -1.1099 -1.0237 -0.2864 -4.1871 -3.0737 -3.0522 -0.991 -0.2129 -0.501 3.2398 -3.4232 2.9428 -2.3675 0.3937 0.9419 1.2481 1.1319 -0.5375 1.8741 0.2045 -0.3161 1.6506 -1.0162 0.6503 -2.3171 0.6355 -2.3409 -1.0365 1.1285 0.1384 -1.0616 0.372 2.4831 -2.2879 4.5967 -4.6888 5.2583 -5.792 0.455 1.8701 -1.0343 -1.3224 2.3719 2.6577 0.8882 -0.5514 -1.0445 0.3949 2.4037 2.1611 2.222 -3.1561 -3.2011 -0.5548 1.0442 0.8183 -0.5435 5.1296 4.6116 -4.803 -4.7325 6.2989 5.2323 4.7228 -6.7752 -5.7476 -5.678 0.7298 -1.5755 1.7737 -0.6179 0.0914 -1.532 0.0743 0.7296 1.6317 0.6461 1.9733 0.454 1.9055 0.3876 0.7966 1.5663 -0.5009 1.3543 -0.7994 0.2681 -2.1959 -2.6211 -0.4169 -0.5771 -0.0008 -1.2823 -0.9064 0.0561 -1.076 0.1494 -0.6661 0.1804 2.8385 2.1339 -0.5141 1.2211 2.8684 1.1372 -0.4731 0.1872 1.6181 0.9843 0.7684 2.515 0.3723 -0.1188 -2.8152 -3.5835 -0.6998 -2.2674 -1.4703 -0.6281 -2.1671 -0.7333 1.0535 -1.0008 0.4223 -1.0906 0.2251 -0.7094 1.048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0152AF1000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10075450 59 14727223630676856490 11049842 53 17471823945843945049 11315621 246 18334853913750061973 117089 54 17978234086440779075 12342043 65 18131067185994666992 13690498 29 18408328778133872194 13782708 43 18131068251299653638 14040221 126 16823076303646575598 14117953 113 18336252545093388519 14444916 359 18340211796033345723 15183329 4 18041001679475679308 15230672 131 18265612078712893242 15530120 55 17968963966926080054 15705408 1 17387968922800227869 21033650 10 18114468846935418728 21196832 93 18341621468603251830 21307412 95 18340476851407969935 22393880 68 18411130308445303258 2303208 19 18201720652513471530 23559900 14 18341884225389475553 24771750 20 17615115595763892421 255183 451 18121216752117322471 3610482 184 17604439479101640432 44880168 125 17845929745001357375 46194498 28 18341887529016300696 6608658 132 17458908120039147372 6700243 42 18339067298047407536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.24 19.49 6.29 1.92 28.91 1.88 0.31 15.85 9.66 -12.59 1.72 3.6 -0.51 5.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 4 22 10 3 15 23 19 12 18 8 6 20 7 13 11 14 9 21 2 17 24 16 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.49 11 0.27 12 0.27 13 0.27 14 0.27 15 0.45 16 0.33 17 -0.04 18 0.57 19 -0.15 2 -0.28 20 0.1 21 -0.15 22 -0.01 23 -0.09 24 -0.18 25 -0.05 26 0.18 27 0.81 28 0.81 29 0.28 3 -0.57 30 0.28 4 -0.43 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.81 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 5 1 20 23 24 25 rings 5 2 17 19 21 22 rings 6 8 9 11 12 13 14 rings 32 0 0 0 0 0 0 0 1 5