PC-Compounds ::= { { id { id cid 57394873 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 26, 27, 28, 11, 13, 14, 13, 15, 18, 22, 23, 7, 8, 11, 30, 9, 31, 32, 10, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 41, 42, 16, 15, 17, 19, 20, 21, 26, 43, 24, 25, 29, 44, 24, 45, 25, 46, 27, 47, 48, 28, 49, 50, 51, 52, 29, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 71314, 10, -4 }, { -72949, 10, -4 }, { 19135, 10, -4 }, { 1703, 10, -3 }, { -45411, 10, -4 }, { 11355, 10, -4 }, { 3403, 10, -4 }, { 23753, 10, -4 }, { -229, 10, -4 }, { 20088, 10, -4 }, { 15328, 10, -4 }, { 1211, 10, -3 }, { 10597, 10, -4 }, { 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{ 42585, 10, -4 }, { 37999, 10, -4 }, { 8689, 10, -4 }, { 48576, 10, -4 }, { -12478, 10, -4 }, { -8119, 10, -4 }, { -19756, 10, -4 }, { -10924, 10, -4 }, { -3111, 10, -4 }, { -7932, 10, -4 }, { -2695, 10, -3 }, { -10726, 10, -4 }, { -9628, 10, -4 }, { 5769, 10, -4 }, { -1243, 10, -3 }, { -923, 10, -3 }, { -813, 10, -3 }, { -10398, 10, -4 }, { 3411, 10, -4 }, { -1381, 10, -3 }, { -22108, 10, -4 }, { 16267, 10, -4 }, { 26438, 10, -4 }, { 34447, 10, -4 }, { 29599, 10, -4 }, { 18722, 10, -4 }, { 50287, 10, -4 }, { 39241, 10, -4 }, { 34392, 10, -4 }, { 42491, 10, -4 }, { 5867, 10, -4 }, { 1134, 10, -3 }, { 56537, 10, -4 }, { 53205, 10, -4 }, { 6001, 10, -4 }, { -36059, 10, -4 }, { -12059, 10, -4 }, { -9771, 10, -4 }, { 8899, 10, -4 }, { 13882, 10, -4 }, { -5972, 10, -4 }, { -22357, 10, -4 }, { -9056, 10, -4 }, { -7261, 10, -4 }, { 1278, 10, -3 }, { -3848, 10, -4 }, { -21174, 10, -4 }, { -17199, 10, -4 }, { -27668, 10, -4 } }, z { { 6856, 10, -4 }, { 1743, 10, -4 }, { 479, 10, -3 }, { -7153, 10, -4 }, { -405, 10, -4 }, { 3111, 10, -4 }, { 10707, 10, -4 }, { -3558, 10, -4 }, { 1694, 10, -4 }, { -12546, 10, -4 }, { 12454, 10, -4 }, { -4984, 10, -4 }, { -1254, 10, -4 }, { 2651, 10, -4 }, { -4825, 10, -4 }, { -1036, 10, -4 }, { 6496, 10, -4 }, { -614, 10, -4 }, { -879, 10, -3 }, { 11136, 10, -4 }, { -12997, 10, -4 }, { -6271, 10, -4 }, { 10433, 10, -4 }, { 11347, 10, -4 }, { -12788, 10, -4 }, { 2464, 10, -4 }, { -9717, 10, -4 }, { 6101, 10, -4 }, { -5044, 10, -4 }, { -4853, 10, -4 }, { 14794, 10, -4 }, { 19239, 10, -4 }, { 409, 10, -3 }, { -965, 10, -3 }, { 7581, 10, -4 }, { -6006, 10, -4 }, { -21074, 10, -4 }, { -16633, 10, -4 }, { 19293, 10, -4 }, { 18717, 10, -4 }, { -11876, 10, -4 }, { 2638, 10, -4 }, { 12302, 10, -4 }, { -14625, 10, -4 }, { 20579, 10, -4 }, { -22569, 10, -4 }, { -15339, 10, -4 }, { 1066, 10, -4 }, { 19284, 10, -4 }, { 13087, 10, -4 }, { 21006, 10, -4 }, { -22218, 10, -4 }, { -12989, 10, -4 }, { -17868, 10, -4 }, { -1954, 10, -4 }, { 14534, 10, -4 }, { -8107, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BC6B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 748084, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40706, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10162869 55 18201429321188716807", "102385 1 17833549372710504874", "10673678 19 17823998916343470812", "10688039 33 18338518530439831300", "10763959 59 18410568475521066773", "10940486 97 17988071322389479398", "11045977 3 18113900494451052979", "11421498 54 13912591719764061685", "11545043 162 17749116616878324259", "11578080 2 15359131324375592420", "12156800 1 17769404654419537324", "12166972 35 18201999937025336529", "12236239 1 16988841661662677791", "12516196 113 18410013217263488522", "12741549 16 17822284674357205380", "12788726 201 18262513668410263418", "13004483 165 18267855108783225322", "13590594 115 18412260602072339513", "13782708 43 17822864181547086139", "13911987 19 18116173176438189406", "14028597 1 17750223713206972138", "140371 6 18338529577185543474", "14170010 4 18343861130084601354", "14849402 71 18263369242632864469", "14955137 171 18412263943118584734", "15021287 119 18343015606339251959", "15081414 286 18411977000875918248", "151778 21 18120654897038040733", "15198563 99 18265621970581622396", "15419008 47 18040995121076683677", "15439362 3 18194400232982519096", "15775530 1 17610351811001786218", "15840311 113 17632292414682186336", "15849732 13 17989204845615105278", "15975801 100 16517924001916101813", 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"437815 12 18335421253376240133", "44426699 302 17823137999251495164", "46194498 28 18260545653817567293", "469060 322 18263937535820709152", "513202 73 18053112722477825398", "58902169 19 18131056148862256789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57786, 10, -2 }, { 1539, 10, -2 }, { 454, 10, -2 }, { 119, 10, -2 }, { 1543, 10, -2 }, { 837, 10, -2 }, { 2, 10, -2 }, { -1015, 10, -2 }, { -83, 10, -2 }, { -444, 10, -2 }, { 96, 10, -2 }, { 31, 10, -2 }, { 3, 10, -2 }, { 77, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1244922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 5, 20, 19, 11, 6, 18, 3, 16, 14, 12, 15, 24, 23, 21, 17, 9, 8, 13, 2, 7, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.18", "11 0.26", "13 0.13", "14 -0.15", "15 0.23", "16 0.05", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "26 0.18", "27 0.28", "28 0.28", "29 -0.15", "3 0.05", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.84", "51 0.15", "52 0.15", "57 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 5 cation", "3 3 4 13 cation", "5 3 4 13 14 15 rings", "6 14 15 17 19 26 29 rings", "6 16 18 20 21 24 25 rings", "6 2 5 22 23 27 28 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }