68281269 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 8 8 8 8 8 7 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 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 22 22 23 23 23 24 24 25 27 27 27 28 28 29 29 30 30 31 32 11 17 16 19 55 26 58 26 12 14 16 13 23 26 21 27 54 31 32 11 12 15 33 13 34 35 36 37 38 19 20 39 40 41 42 18 18 21 22 43 44 45 46 47 24 25 48 49 50 51 25 52 53 28 56 57 29 30 31 59 32 60 61 62 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 10 11 12 15 33 1 1 11 1 13 10 34 2 1 14 6 20 19 39 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 -0.5158 -3.7024 -6.033 1.8468 0.8546 -3.3996 0.4736 1.8574 6.4391 -1.6663 -0.3137 -2.7377 0.7127 -4.5482 -1.5035 -3.0538 -0.5805 -1.8133 -5.8262 -4.3063 0.5898 -1.879 -0.4223 0.5203 -0.7112 1.0354 3.0745 4.2511 4.7259 4.8689 5.8129 5.9495 -2.0584 0.0983 -2.2957 -3.5241 1.7129 0.7677 -4.6553 -1.0514 -2.4756 -0.8869 -6.6846 -5.8299 -5.0897 -3.3452 -4.3129 -2.8282 -1.4242 -0.0819 -0.4361 1.3972 -0.7603 1.8936 -6.8675 3.2237 3.0574 2.2285 4.2696 4.5248 6.2216 6.4658 -0.2785 1.1852 0.701 -1.3184 -3.0521 -0.0073 -2.6842 1.2353 -0.6528 -1.2764 -0.7854 -0.161 -1.9108 -0.873 -1.8 0.9446 1.0891 1.7212 -0.0481 -1.7182 1.8454 3.1153 -3.8408 3.2371 3.8703 -2.4133 1.9823 1.0604 0.3359 0.9292 -0.4993 0.0673 -2.0952 -0.0281 0.794 -0.3645 -1.4737 -2.5602 -1.5494 -1.0427 -2.0706 -2.7014 -0.7183 0.6415 -2.4782 -2.2387 -1.1353 3.623 -3.5462 -4.6417 -4.213 3.8732 4.9542 0.2353 1.1877 2.573 2.6864 -1.1401 0.417 1.4763 -1.0857 -0.0712 0.2645 1.6575 -1.1416 1.4989 2.5415 -0.3272 0.2428 0.0579 -0.4696 -1.6448 -1.0674 -1.6342 -0.9362 -0.0847 -3.0767 0.6392 0.2736 0.4532 0.0506 1.1593 0.1781 0.5311 0.1161 0.2385 0.4134 1.5086 -0.0048 -0.1672 0.9205 -1.406 0.7188 -1.5037 -1.0372 -1.7503 -1.9399 -2.3716 -0.8593 -1.8135 -0.9419 -3.7259 -3.5039 -3.1175 0.1739 0.8974 1.2559 1.1033 2.0848 0.6801 0.4342 0.7797 -0.9112 0.1684 0.4685 0.2014 -1.0317 0.9084 -0.8465 2.3847 1.9011 -2.2769 1.5351 -2.4479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.1238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18188197745892284305 10906281 52 18055072061115432873 1100329 8 18267581493190094753 11578080 2 17097202832247805405 11756154 5 18262521523889629986 11828532 37 15481813758166581375 12422481 6 17631472153227557487 12788726 201 18342470257114719844 13140716 1 18056190517083952121 14251751 93 18342456985491286124 14251757 17 17345204298690525236 14787075 74 18259985997908993459 14840074 17 18343302561087499037 14955137 171 18200315553767497249 15131766 46 15432597444648710948 15420108 30 17629215818498789249 19311894 1 18200305662395102687 19591789 44 18410856607011368464 20028762 73 18202566193708008302 21857420 4 15473889684664279006 3178227 256 18336840796245366121 3383291 50 18410577280320639826 392239 28 18334588940027465363 404807 14 15260919401928193902 4058900 60 17968373438654924931 59755656 215 18413109433348286622 6138700 20 18412831270018227172 9896288 288 18056479440098638888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.27 11.73 3.95 1.83 8.65 0.46 -0.49 0.09 -1.65 -0.86 1.17 -0.21 -1.52 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1287.327 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 39 41 49 42 46 10 29 14 13 48 27 50 36 8 37 47 26 38 31 25 51 33 44 35 7 17 30 34 23 11 32 6 21 18 19 16 4 20 40 12 43 22 5 9 45 3 28 2 24 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 11 0.28 12 0.3 13 0.3 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.1 22 -0.15 23 0.3 24 -0.15 25 -0.15 26 0.78 27 0.51 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 0.16 32 0.16 4 -0.65 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.4 55 0.4 58 0.5 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.87 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 8 cation 1 8 donor 1 9 acceptor 3 4 5 26 anion 6 17 18 21 22 24 25 rings 6 9 28 29 30 31 32 rings 32 3 3 0 0 0 0 0 1 1