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-2.6243 -4.3511 -3.9933 -2.9451 1.78 -1.666 2.2052 -5.9251 3.1052 4.9088 6.7525 6.7806 -1.3463 -0.5972 -0.0489 -1.8347 -1.5451 -0.2961 -0.5358 1.2289 0.1275 -0.6583 1.0284 2.1945 0.2431 1.3339 0.422 -0.3226 -0.1794 0.3188 1.6832 -0.5412 0.0162 -0.366 0.4622 1.0208 -1.0916 0.7146 0.5206 -0.9784 0.7028 -0.6636 0.4225 -0.256 -0.1277 0.6247 -1.0365 -0.2841 -1.1146 -1.2332 2.9405 2.7452 -0.7778 0.1929 1.703 2.1372 -1.3882 2.6339 1.9088 0.4425 -1.1529 0.6163 1.4414 2.0313 1.0751 -2.0975 -0.8877 0.968 0.774 -1.4684 -1.4294 1.2446 -1.1974 0.7318 0.2172 -0.0785 1.2662 -0.3453 -1.8223 -0.6478 -2.2343 -1.367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966EAA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.9741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18122346778902830178 10930396 42 18053636330967802536 10985338 1 17031049504224867081 11045515 52 18340769367843349264 11297750 10 18201995573581670488 11445158 3 17544510851380960875 12058002 1 17605018981632699858 12788726 201 18335977636351468770 14040222 75 17688537936882103849 14289585 56 18058427946317017023 14294032 229 18339376153673238496 14556957 393 18116736156240007180 14849402 71 17978802530015275619 14955137 171 18121509212993038275 15082195 135 17333071531243844295 15198563 99 18411142445611802237 15439362 3 17691682712057307417 16087824 20 18340775858572980073 16628084 112 18412550903465735102 16988056 13 18122889096428934693 18785283 64 17617097353392527651 19319366 153 17331935259265255933 20642791 105 18340191996049189866 20642791 178 17115220928613729696 20642791 239 17616831254456628864 20775438 99 17766810880634777013 21365058 113 18120658187119522287 21641784 216 18267041585768040780 21792964 463 17677351445266498196 21792965 270 17616259516878547744 24771750 20 16966332764545513308 24941158 1 10800535215477688589 266924 87 18411983520615343438 283562 15 18341621408004192018 3103668 31 18409445886643827229 3178227 256 18125455347979022067 376196 1 17105108200150020360 4353968 344 18341615889799333462 4394409 98 16893153673433559540 46939830 39 18042969972334356701 6677587 24 16596436746599385693 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 680.46 11.02 9.56 1.4 9.38 18.2 0.19 -11.43 -4.27 -8.66 -3.06 -0.6 0.68 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1495.915 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 372.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 41 46 39 27 22 26 12 36 15 18 35 42 2 32 23 4 37 19 31 38 40 45 29 5 24 9 20 25 47 3 44 30 17 34 43 16 14 33 8 6 28 11 13 10 21 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.41 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.28 23 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 46 0.27 5 -0.69 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 18 21 22 24 25 rings 5 7 12 14 15 19 rings 6 15 19 23 27 28 29 rings 6 26 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings 35 1 1 0 0 0 0 0 1 1