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0.1684 -0.3042 -0.5183 0.7901 0.7663 -1.2754 0.7668 0.1119 0.8659 -1.176 -0.1053 1.4453 2.866 -1.0525 0.1746 -1.1742 -2.2884 -1.6509 1.5885 0.9589 -0.8898 0.4772 -2.3256 -2.5193 1.9618 1.3629 0.3264 -0.539 1.0889 -1.6402 -1.0285 1.3056 1.4942 -2.1157 0.0825 -1.9663 0.7756 2.359 1.7389 3.6299 3.3783 2.4126 -1.0642 -2.0283 -0.8247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0437A07C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.7274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18192689207873049752 10674148 151 14996824615771132047 10688039 33 18338799038759068299 11456790 92 18194133030831201243 11720765 8 17977944910992823289 12156800 1 17910352210078349875 12160290 23 18129680633128531773 12422481 6 17915206613928881235 12788726 201 18267280127987968018 13004483 165 18267019647001349906 13540713 4 18130508531874003606 13583140 156 17313942988453636844 14028597 1 17822278102915032170 140371 6 18336829796570422366 14150022 121 18272370914775885680 14866123 147 18121217580487497410 15338160 23 18059860592909419768 15927050 60 18049721811084668774 17138139 8 17554566710087875485 19301679 30 18409167727451083682 20721686 124 17396411720534560301 21033648 29 18051119303897235776 21049683 118 17836330823463784184 21344244 78 17913219938072503707 22182313 1 17775571910398509926 23559900 14 17099456028201058119 23845131 108 17976535018778263253 24893989 43 14513383642526238696 350125 39 18200866392456924008 4058900 60 17693660316532052376 469060 322 18187368726782560586 484985 159 18115015325446841626 508180 173 17979317015705565679 5104073 3 18271791395403424754 59755656 520 18121491354819266940 6086070 43 18046602755170386391 653340 110 18410570661343260106 9777508 108 18338797789013093622 9981440 41 17903922149677941257 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 590.7 11.41 6.17 1.66 16.3 3.55 0.72 -7.71 4.7 -13.17 -0.53 -0.79 0.57 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1273.726 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 327.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 62 10 61 24 25 39 4 52 7 40 55 57 53 44 12 59 23 42 54 47 37 45 49 5 60 34 15 48 33 30 16 43 46 50 58 32 8 56 2 29 21 11 35 51 41 31 3 20 18 28 27 19 36 26 13 38 6 22 14 17 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 10 0.41 11 0.27 12 -0.14 14 0.31 15 -0.15 17 0.31 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.14 29 0.28 3 -0.81 30 0.28 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.27 7 0.27 8 0.27 9 0.27 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 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 4 6 7 8 9 rings 6 5 12 14 15 16 17 rings 30 0 0 0 0 0 0 0 1 1