1423426 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 35 16 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 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 2 2 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 35 35 36 36 37 34 5 6 9 26 16 19 10 11 14 12 13 17 15 47 12 38 39 13 40 41 42 43 44 45 15 16 19 18 22 46 20 21 20 23 24 48 27 49 25 50 25 51 52 28 29 30 31 32 53 33 54 35 55 36 56 34 57 34 58 37 59 37 60 61 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 17 8 46 22 27 49 3 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 -2.8998 2.5439 1.7786 4.7765 3.5075 2.8481 0.4799 -2.1827 2.0373 -0.4235 -0.1688 -1.534 -1.2795 1.835 2.6361 2.4612 -3.5378 3.9249 4.1009 4.7162 4.5229 -4.4542 6.1011 5.9037 6.6912 1.0452 -5.9113 0.7904 0.1565 -6.6927 -6.4745 -0.3917 -1.0255 -1.2996 -8.0729 -7.8548 -8.6539 -0.8702 0.1086 0.5469 -0.5896 -1.1089 -2.2029 -1.81 -0.857 -3.8382 1.0321 3.9322 -4.1691 6.7354 6.3647 7.7656 1.4809 0.3483 -6.2542 -5.8833 -0.5909 -1.7233 -8.6952 -8.3081 -9.7286 6.0263 2.6205 -3.2208 0.9009 3.3979 2.1967 -0.908 -1.7754 1.2931 -0.5968 -1.0396 -1.644 -2.0868 -0.9497 0.0474 -2.2712 -1.7331 -2.4198 -0.0509 -1.3514 -3.6519 -1.5732 -1.5101 -3.8083 -2.7393 3.5573 -1.5245 4.491 3.3384 -0.7553 -2.2482 5.2299 4.0775 5.0232 -0.7086 -2.2014 -1.4316 0.3929 -0.5775 -1.3162 -0.0668 -2.6171 -1.3526 -2.1112 -3.0863 -1.838 1.2589 -4.5021 -1.4508 -0.6906 -4.7649 -2.863 4.6607 2.6006 -0.1851 -2.8711 5.9617 3.9027 -0.1091 -2.7675 -1.396 -0.3772 -0.1433 -0.619 1.0006 0.6128 -1.4971 -0.0767 -0.1983 0.77 1.0329 -1.3828 1.1078 -1.3079 0.0739 0.4725 -0.2464 -0.3488 -0.1049 0.6294 0.3172 -0.3987 0.6158 0.4463 -0.2692 0.1525 -0.2078 0.4086 0.7809 -1.2456 1.2564 -0.6305 0.7303 -1.2963 -0.3084 1.0599 -0.8271 0.0182 0.8748 1.9919 -2.1661 -1.6665 1.3856 1.9204 -2.2673 -1.1511 -1.3861 0.9616 -0.7294 1.6551 0.7733 -0.4977 0.2526 1.6012 -2.0185 2.0711 -1.2956 1.5089 -2.1111 1.7178 -1.6355 -0.1343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0015B84200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.8705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.018 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18339642231682790074 11331351 85 18411699872637856423 11578080 2 16696621102907152914 11991303 11 17612323952651611678 12166972 35 18343866641260884907 12741549 16 17894621553291567510 13347071 3 18267866073929742521 13383668 254 15768336455305995410 13590594 115 18409172086984346265 14040222 275 18338818757138807263 14790565 3 16536797599763508206 15021287 119 18342175575298164399 15082195 135 17908124818791219575 15264996 19 17973170534566674948 15347591 1 18122626043126781390 15400415 2 17257652752189061697 15419008 47 17967244291890113223 15420108 30 17330255686539853592 15483637 11 18265893545458254837 15840311 113 17561080341482667098 16993438 75 17975703788162192817 18365409 1 17975699381320311245 19301679 30 18337101277511897010 19302320 297 18269293317838111305 249057 25 17917160459292806891 3103668 31 18190459360043844429 397830 11 17752212936296402267 4015057 19 18263640826816987019 4066623 53 18335145284368554276 4144715 1 18187931737599007299 4461854 278 17692263932765456009 4625314 4 18337105783581748295 4760202 170 18338220636731615477 58902169 19 18201431537349676167 59520647 119 18192430762770326349 59520757 100 17902790765107975572 68570916 9 18126570253265224527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 732.81 18.33 8.26 1.16 30.14 16.3 0.11 -25.59 -2.71 0.35 1.22 0.58 0.22 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1580.745 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 7 9 8 6 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.11 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.21 16 0.47 17 -0.05 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.03 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.15 47 0.42 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.84 8 -0.84 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 15 16 18 19 20 rings 6 18 20 21 23 24 25 rings 6 26 28 29 32 33 34 rings 6 27 30 31 35 36 37 rings 6 7 8 10 11 12 13 rings 37 0 0 0 1 0 1 0 1 3