5110569 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 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 19 18 21 17 5 7 11 8 9 7 8 10 17 28 12 14 15 16 13 29 13 30 31 34 35 36 19 32 20 33 37 19 20 38 22 39 40 23 24 25 41 26 42 27 43 27 44 45 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 -1.8158 -3.2324 1.0837 4.2907 4.5419 2.3106 2.9285 3.325 5.9125 0.8859 5.2986 6.8767 6.5782 6.309 0.211 0.1768 2.3022 -1.8822 -1.173 -1.2073 -3.9699 -5.3493 -5.5963 -6.3687 -6.8789 -7.651 -7.9062 3.1874 5.0393 7.9295 7.398 0.7482 0.6886 5.8961 5.9236 7.3954 2.9688 -1.7166 -4.0261 -3.5016 -4.8032 -6.1808 -7.0775 -8.4508 -8.9046 -0.778 -0.9429 2.4979 0.7841 -0.5846 -0.2501 0.9809 -1.2369 -1.0289 -0.4283 1.7443 -0.077 1.345 -2.4835 -0.5186 -0.5105 2.2733 -0.7739 -0.6916 -0.6832 -0.3894 -0.0354 1.2318 -0.9776 1.5608 -0.6485 0.6207 -2.3102 2.7943 -0.3435 2.0529 -0.4561 -0.4475 -2.9821 -2.986 -2.621 3.1491 -0.7702 -1.1246 0.5215 1.9711 -1.9698 2.5488 -1.3807 0.8768 -2.402 -0.0477 0.0021 0.0555 0.0628 0.0277 0.0343 0.0461 0.085 0.0073 0.069 0.0977 0.0899 0.0943 -1.2101 1.2056 0.022 -0.0309 -1.2292 1.1864 1.0412 0.5688 0.0524 0.6519 -0.3865 0.2128 -0.3064 0.047 0.0625 0.1146 0.101 -2.1534 2.1631 0.9776 -0.7992 0.1115 0.0309 2.1415 1.8537 1.439 -0.0175 1.0527 -0.7915 0.2745 -0.6486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004DFB2900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18335983082665613149 102385 1 14927002157300218355 10411042 1 18122345684830699962 11089746 13 18333168380253305915 11524674 6 13623534567542003881 11578080 2 13552627135839409332 11719270 70 17917430899934382102 11991303 11 17560514105852709359 12166972 35 18202565107477324281 12236239 1 17846217791382850166 13533116 47 17168417165265598978 13540713 4 15504035793737745723 13968360 50 17203331070447647111 14170010 4 18409449215338258080 14251764 18 18411418427535804501 14347424 109 18411132529317694736 14849402 71 18336270157821008253 14856354 85 14490198215614856667 14933364 13 18334576841515626377 15131766 46 18124311877244608316 15142383 8 18409446982007881612 15183329 4 16917349238318297637 15301273 46 17240481399243688335 15419008 47 17603861209321966357 15461852 350 16917345970196254629 1577012 14 17988637536380492574 15849732 13 18202565081190055205 18335252 114 18341041965460522525 19301679 30 18124591982532894314 20157964 124 18272656735922109942 20281389 69 18342457053841452433 20511986 3 17632285835472893976 21033648 29 18188480398074902416 21150785 3 14764628624919536345 21267235 1 18411704249726378358 21315763 28 18409449194074275203 21344244 181 12829482611490782832 21521721 280 8286190652515515854 21792934 111 18340195320491059376 21792961 116 17968649420743133926 22224240 67 17095241436547729107 23035841 295 13767926832020018195 23569917 315 17131841953917901367 23569943 247 17242161353900259763 249057 3 18343021116170408199 2838139 119 18344143696769352245 335352 9 18410295817937979046 4073 2 17895762914379711858 4325135 7 8646771096924475000 5758199 1 17095523985471855771 59755656 215 17603587391654642106 59755656 520 17967810579075808291 6691757 9 16200156529351246303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.65 22.3 1.93 1.06 19.81 0.69 0.34 1.2 -1.23 -2.24 -0.02 0.75 -0.26 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1180.645 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 63 48 56 80 6 36 3 32 51 42 43 47 70 54 2 50 31 82 68 77 45 7 39 62 61 55 38 67 59 44 72 76 40 83 66 81 52 57 69 20 5 65 46 35 25 41 22 19 9 30 78 21 10 64 27 74 12 26 11 24 16 58 8 60 33 4 71 34 13 75 79 73 23 29 18 28 49 14 15 37 53 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.05 11 -0.18 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.59 18 0.08 19 0.19 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.06 38 0.15 4 0.33 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.2 6 -0.05 7 -0.24 8 -0.15 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 10 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings 6 4 5 9 11 12 13 rings 27 0 0 0 0 0 0 0 1 1