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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 63 64 65 66 67 68 69 70 71 72 73 1.3651 2.3004 -5.4924 -5.7077 2.906 1.7966 -4.8077 0.4747 1.1637 3.1447 0.9773 0.7335 -1.0815 2.4514 3.6215 2.5506 0.4204 3.1945 1.0645 1.9796 3.417 0.8263 2.4631 4.5437 -0.5869 4.1114 5.2359 5.0197 -1.0086 -1.4781 -3.2125 -2.3214 -2.7908 -4.5816 -6.1062 -6.3825 -5.3816 -4.8223 2.7666 4.2235 0.8135 2.0476 0.4514 1.7973 0.3919 0.2042 -1.5151 -1.3722 -1.5483 3.153 -0.6589 4.2725 0.4668 0.9912 0.988 4.8031 3.9577 5.9518 5.5583 -0.3355 -1.164 -2.6163 -3.4682 -6.8759 -6.1363 -4.029 -6.3698 -7.3954 -5.4243 -4.3627 -5.1179 -4.8821 -3.7967 1.6618 3.9768 2.4809 -2.885 0.7708 2.8292 1.2576 -5.1337 -3.9085 -0.383 -5.5248 -6.3511 -5.0259 -1.6164 0.8653 -3.8989 -2.7718 -2.7531 -1.6258 1.7455 1.958 3.8498 3.0132 -0.1171 3.3962 2.0714 -0.006 1.0882 3.0433 3.3277 2.5533 2.6218 2.9062 2.115 0.7185 -0.6097 -1.6938 -3.9459 -0.1793 -0.5252 -4.7049 -5.7583 -6.4086 -6.6068 -6.1347 -7.245 -5.963 -4.2385 -4.8181 -4.7715 -2.7248 -2.7762 -0.7541 4.7833 4.0855 -0.9702 2.9195 -0.771 1.1777 3.1041 3.5981 2.3887 2.8554 1.4462 0.5969 0.932 -0.4774 -0.9494 -1.88 -1.3907 -4.8325 -4.1773 -3.6829 -2.4713 1.4502 -0.7983 0.3683 -0.9919 -0.5149 1.0487 0.0751 -0.4238 -1.859 1.4993 -0.8659 0.1977 -1.3565 0.2379 -0.5711 -0.7426 -1.0375 -1.2091 -1.4019 1.0816 -0.9031 0.7048 0.6409 -0.6768 2.2964 1.8499 2.6778 0.6052 -1.7477 -0.2548 0.8163 -1.5367 -0.0343 1.3834 0.6911 1.0721 0.7003 -2.8687 -1.9958 2.2086 1.5056 1.8791 -0.9212 -1.8849 -0.516 0.5678 0.9027 -0.7722 -0.3352 -0.6481 -1.17 -1.4589 -0.3526 -1.9625 0.0311 2.9586 2.1368 3.6163 1.4552 -2.7522 1.8351 -2.3852 1.1047 2.4713 1.6112 -0.3982 0.9395 2.1516 0.8055 0.1332 1.7681 0.4275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015640D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.1385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17835472264582141312 10675989 125 14809670540064831203 10794284 68 17758118477716147232 10908659 184 18189907590054007467 11285246 1 17033343076463102059 12422481 6 18341894134274627001 12758862 65 17701826488127781454 12977781 61 17541074503644655116 13561361 72 18410294752448420971 14537116 161 8285938830694624025 14705955 166 16331811051539653560 15320291 9 17258780846522921151 15320467 1 17402346261689409479 15326923 133 18199190585721637839 15444296 8 16154254023409113037 15475509 84 17689130728336460008 15968369 26 18117547427843002476 17909252 39 17978233751189431258 19315092 285 17628337295437925345 19611394 137 16898473626253561746 20764821 26 18191325925435006183 20775438 99 17975943533542266717 20775530 9 17472153773193383532 21133410 58 17759230084066488847 229767 44 18267011950456638715 23572383 38 18336259029882270325 3044373 233 18122076299331684289 325973 47 16466719126950878991 3552219 110 12894237163919286420 437795 96 18408601436318249195 4616759 239 15817041190747587898 463206 1 16898210833687028122 50080093 196 18126841832062175471 50150288 127 15541141278648240049 50742298 180 17898011480578999803 57527306 92 15680004297648260892 59444896 2 17533786172631191444 6176135 31 18411145770670271947 6371009 1 17979911932895127663 86090 222 18340776957050619816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.6 12.18 9.43 2.04 18.34 14.27 0.29 -1.52 6.82 0.14 -0.35 -2.03 -1.08 3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1593.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 410.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 59 52 57 60 27 41 67 34 65 4 8 15 63 58 66 64 62 49 45 29 10 38 44 23 35 31 33 43 13 36 55 26 20 50 56 53 46 6 42 16 24 39 61 25 40 30 2 3 17 47 54 28 21 12 48 7 9 14 51 5 32 18 19 37 11 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 0.44 14 -0.14 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.69 21 0.09 22 0.44 23 0.54 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.09 32 -0.15 33 -0.15 34 0.54 35 0.3 37 0.28 38 0.28 4 -0.56 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 61 0.15 62 0.15 63 0.15 66 0.37 7 -0.73 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 8 11 12 13 hydrophobe 6 15 21 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 5 6 15 20 21 23 rings 6 9 14 16 17 18 19 rings 38 0 0 0 0 0 0 0 1 2