18771283 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 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 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 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 25 25 25 11 25 9 4 6 13 5 9 7 8 7 11 26 20 27 28 12 14 15 29 30 19 17 18 23 33 16 31 32 21 22 24 34 35 21 36 22 37 23 38 41 42 43 39 40 44 45 46 47 48 49 50 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 4.6176 0.5886 1.8548 1.6536 2.7109 3.0534 3.5924 2.904 0.5209 -4.8543 3.4352 -0.872 1.0385 -5.2271 -3.4674 -6.6356 -1.9403 -1.1014 2.6484 2.2906 -3.238 -2.3991 1.407 -6.9823 4.4017 4.5227 3.9777 2.486 -4.9584 -5.5687 -5.1577 -4.5041 0.1292 -6.7144 -7.3672 -1.7829 -0.2903 2.9208 -4.0615 -2.5649 2.7225 2.476 1.2079 0.8081 -6.9419 -7.9941 -6.2879 3.9735 3.7583 5.3704 2.4123 -2.7494 0.3197 -1.0255 -1.5139 0.6926 -0.4347 -2.9074 -1.764 -0.3649 2.0658 -1.4017 1.2132 1.0683 -0.727 1.4421 -1.6439 -0.822 2.9302 -3.1869 -1.3066 -0.4846 2.5002 2.8749 2.8133 -0.4725 -3.1292 -3.6126 -0.4799 -1.073 1.1728 1.7735 0.8488 1.3253 0.7633 -2.0872 -0.6328 3.9759 -1.4969 -0.034 -2.5327 -4.225 -3.0231 3.2271 3.0191 3.12 3.5807 2.0038 3.6988 3.0774 0.4623 -1.6692 -0.6401 -0.4294 0.3053 -0.0325 0.5558 0.7563 -0.9074 0.6839 -0.1448 -0.4954 -1.3348 0.2752 0.2731 0.7364 -1.359 0.7523 -0.8139 2.1302 -0.9748 1.1366 -1.4341 0.3642 1.8036 1.1066 0.8038 0.0291 1.7707 0.2443 -0.8151 0.705 -1.7946 1.8235 0.283 -2.3387 1.4499 -0.9106 -1.658 2.1116 2.8949 2.4232 2.1185 -1.9691 -0.7202 0.7021 0.8312 2.4048 1.8539 2.2386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E6D5300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18262224617137823690 10498660 4 17488754491849292433 11640471 11 18128827515094888990 12107183 9 18264767645793817331 12403259 118 18191026901121710281 12422481 6 18188477030108710317 12633257 1 16878780659332830112 13785724 45 17833835971609807307 13878862 14 18189882155125428181 13965767 371 18411410726590851758 14178342 30 18044655544960733586 14251764 38 18196661692367466273 14790565 3 17827371191236311668 15238133 3 18041010552129182932 15420108 30 18270389603022534862 15475509 84 17827068507256554480 17810953 82 18411707569214235613 17868525 174 18115584816925027033 17980427 23 17915435281828967558 20511986 3 18201991157901381465 20715895 44 18197500628445100545 20739085 24 18113613526147854212 21304253 335 18411423912367648069 21315764 268 18115870703403285253 21421861 104 18114733859370737240 21475661 188 18259991440386730053 22149856 69 17417266351585495179 23559900 14 18058180435968439463 268830 7 18337379475259508543 2838139 119 16627421388503265456 3472631 163 17560806588550919649 4409770 3 16036923750272252967 474 4 18190175883253339494 5104073 3 18261116266641335579 513532 50 18130521759334000141 57724786 102 17968385661557395700 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.77 12.31 4.05 1.55 23.76 0.91 -0.15 10.93 -5.15 -3.55 -0.51 -0.8 -0.35 -1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.627 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 76 33 83 93 89 9 94 39 32 18 45 74 3 78 44 55 68 13 30 90 52 35 49 79 72 73 70 34 54 84 64 62 37 82 77 38 60 17 85 86 40 42 81 51 53 14 48 65 80 58 27 96 63 67 95 57 6 88 71 50 5 43 61 75 19 22 91 29 7 47 10 26 36 2 59 15 28 8 24 23 21 92 31 41 11 25 56 69 46 4 16 66 87 20 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.14 11 0.12 12 0.09 13 -0.18 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 25 0.28 26 0.15 3 0.33 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 44 0.15 5 -0.18 6 -0.2 7 -0.15 8 0.18 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 24 hydrophobe 1 3 cation 5 3 4 5 6 7 rings 6 12 15 17 18 21 22 rings 6 3 6 11 13 19 23 rings 25 0 0 0 0 0 0 0 1 1