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-2.4116 0.5469 0.0526 -0.0734 -0.1034 -1.1196 0.6514 -0.2156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368ED3100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.8193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267019462117614450 10693767 8 18202292407050143358 12160290 23 17399815799558656688 12553582 1 18194132827827793563 12616971 3 18131347532397454095 12617007 42 18341903960822307190 12730499 353 18191876832442580571 13009979 54 17845948316444311089 13140716 1 18050555537345367656 13533116 47 18341334487694121835 13681431 1 18409740547101181392 138480 1 18410853248457790665 13955234 65 18340766056966824963 14170010 4 18411696621083641601 14790565 3 18265899236422122344 14863182 85 18342175617735679580 15042514 8 17690277106077775059 15420108 30 17771038773932774344 15664445 248 18270415884059359470 17492 54 18191331401829545638 17818456 19 17630901400094149737 17844677 252 18410014321929543379 17980427 23 17843089719187813178 1813 80 18200319809974943447 18222031 100 18271526394982452299 20369508 70 18409726253450429363 20388580 30 18340494386946899879 20600515 1 17980756043632887072 20645477 70 18412544344992060711 21049683 271 18333735715062355590 21304303 282 16693267905220719676 21344244 78 18201704155644302219 22149856 69 18192726759859283195 2255824 54 18408604794270667483 23419403 2 18047997888826933348 23557571 272 17839738163281252078 23558518 356 17760075616211946570 23559900 14 18410006672218574467 2748010 2 18195231244528675880 3091708 16 9358712594013047984 312423 11 18271822219961246753 314173 41 18412267211847854983 3380486 145 17622956376026160778 3421961 26 18411130338515199531 3886686 26 16316365764764967770 46194498 28 17894911867015801589 5104073 3 18411702115291228371 513532 50 17845945133320111357 5281201 14 18261105275788298325 59755656 215 18336825398196915133 6443956 14 18411418418777305088 7164475 11 17829895330604563102 7364860 26 18342174513644124592 81228 2 17905054651186050186 8272917 22 18339643446783371391 8863177 126 18115039610073070955 9709674 26 18337110180910542515 9841814 1 18408038498616863899 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 456.61 9.43 4.6 1.42 25.18 2.5 0.65 -6.54 0.87 -5.4 0.23 -1.85 0.28 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 928.911 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 267.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 37 32 39 41 33 25 40 38 29 36 18 31 27 30 20 28 26 34 35 19 24 21 17 22 14 13 23 5 12 16 3 7 11 6 4 8 15 1 10 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.53 15 -0.15 16 -0.15 17 0.12 2 -0.57 20 0.62 21 -0.14 22 -0.29 23 0.14 3 -0.55 4 0.14 40 0.15 41 0.15 48 0.45 49 0.37 5 0.14 50 0.15 51 0.15 6 -0.14 7 -0.14 8 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 18 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 donor 3 4 11 12 hydrophobe 3 5 13 14 hydrophobe 6 6 7 8 15 16 17 rings 23 0 0 0 1 0 1 0 1 4