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-0.5578 -0.7702 0.5545 0.3546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341B06800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.4472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122344571827443937 10904742 90 18408600379017608304 11135609 187 18411982430089114113 11135926 11 18408882937280840349 11443803 9 18333724745246474713 11456790 92 11314312699277504261 11693224 71 18408881849699377510 12522641 33 18410573980940957985 12741549 16 13262672647770906756 12838862 33 18339912783877068036 13150687 139 18202293498446109382 13540713 5 17984990280745190313 13617811 41 18411418406172640777 13947947 74 18131635594720250233 14117953 113 18334022692072073372 14118638 360 18270961237990795569 15347591 1 18193555555055284145 15781502 589 17896586306881518012 15840311 113 18407759227828339508 15890870 6 18410293636047373020 16067689 68 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1 52 42 6 4 22 10 44 28 16 29 39 46 24 26 40 33 21 38 51 32 50 43 45 30 47 34 11 49 7 23 25 27 12 9 41 18 35 31 8 19 5 13 15 48 14 2 36 20 3 37 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.66 11 -0.55 12 0.06 18 0.36 19 0.28 2 1.45 20 0.36 21 0.3 22 0.57 24 0.28 26 -0.01 27 0.09 28 0.54 29 0.12 3 -0.56 30 0.08 31 -0.15 32 0.3 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 0.18 5 -0.57 6 -0.65 65 0.37 66 0.15 7 -0.65 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.57 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 12 13 14 16 17 rings 6 26 36 37 38 39 40 rings 6 27 29 30 31 34 35 rings 40 3 3 0 0 0 0 0 1 3