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-7.7038 -7.6682 -4.2412 3.1858 3.3005 5.3709 4.4909 1.9326 -3.7067 -3.4029 2.2422 5.2195 1.3951 -1.4957 6.7875 -2.3341 -2.03 1.2519 0.8497 6.5547 7.3548 0.1768 2.0953 0.0335 -0.5041 -5.8433 -6.6201 -6.5698 -5.7884 -7.5248 -8.3383 -8.2766 -7.4887 4.7632 -4.3312 -3.7994 4.5937 7.3967 -1.9303 -1.4384 1.6598 0.2105 7.0535 8.4308 -0.258 3.0885 2.1899 1.5452 -0.4964 -1.4535 0.221 2.3691 1.1462 0.3519 0.7507 1.0604 -0.3671 1.375 -0.8613 0.7872 0.5297 -0.9387 0.4138 -0.3991 -1.4527 -1.6392 0.6203 0.6155 1.3504 2.0038 -2.2077 0.8822 -0.2675 0.7966 0.7916 -1.7474 1.1661 2.1225 0.9411 -2.8844 -2.1126 -2.4242 -2.9928 -1.2299 0.3122 2.2152 1.7622 -1.6379 -1.2957 1.5743 0.0206 -2.4787 0.5713 0.5325 2.8641 -1.1407 0.868 0.8448 -1.3205 1.1115 3.0752 1.0634 -3.3323 -2.5702 -1.0677 -2.6358 -2.509 -3.5182 -0.2171 0.977 -1.5329 -0.0262 -0.0317 0.6727 0.9878 -0.7758 0.3785 -1.2915 0.1481 -0.2296 0.0098 -0.2995 -0.425 -0.262 1.4333 -0.9635 0.2656 0.1527 0.8926 0.4955 -0.3846 1.607 -0.7898 -1.4747 -0.3169 0.0715 -0.2065 0.8349 2.2105 -1.5326 -0.3778 1.3773 1.8197 -0.1024 -1.6265 -0.375 1.1575 -1.7481 -2.055 -0.6342 2.3208 -1.9723 0.3453 -0.5917 2.6137 -1.6938 -2.3881 1.6391 0.2016 -0.2673 1.7245 2.1566 2.5236 3.0006 -2.4767 -0.4228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FFF9A000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.4108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 16988008180245451986 12236239 1 17775288231586844921 12838862 33 18339063960831515512 13627175 23 17917440834425274801 13692114 37 17917417774656607262 13811026 1 18187367610080845714 1454969 45 18202001023583360373 14840074 17 18131063823610280413 15131766 46 16373562815614595364 15297060 5 17346318228381758143 15849732 13 18187366553476569628 18608769 82 18337673117788839395 18681886 176 17989199360957426249 20511986 3 17531239531654416155 21344244 181 17845946151839615398 21360443 126 18260548978037734502 21521721 280 18342179981142734888 22224240 67 18334857233670065412 23516275 137 17702688587249990527 23559900 14 18409727405082011329 25223398 141 13407665280507461585 27425 322 17096372911528135784 3178227 256 18410300223973207105 335352 9 18342465833872580260 3633792 109 18412826859150728305 4073 2 18259990362560604251 4258327 124 17970081135032579524 4340502 62 18333450945460814902 437795 51 18272086123599242329 469060 322 17023173998429441238 59755656 215 18259702281560331617 6004065 56 18412545448376981129 6081469 158 14562806621764863642 6669772 16 18410859841813208950 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.57 19.95 2.73 1.38 22.8 1.61 0.23 -8.38 -2.16 -2.45 0.17 0.74 0.42 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1431.937 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 18 48 46 37 25 23 22 9 12 43 35 52 11 45 44 17 57 53 39 49 10 56 33 26 55 42 51 13 54 8 32 27 40 16 41 36 3 15 50 47 34 31 30 19 4 29 38 21 5 28 14 2 6 20 58 24 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.56 10 0.28 11 0.1 12 -0.05 13 -0.24 14 -0.2 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.65 2 -0.57 20 -0.18 21 -0.14 22 0.12 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 -0.15 33 -0.15 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.37 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.55 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 5 12 13 14 15 rings 6 1 4 7 8 9 10 rings 6 11 17 18 22 24 25 rings 6 16 21 26 30 32 33 rings 6 5 14 20 23 28 29 rings 33 0 0 0 0 0 0 0 1 10