PC-Compounds ::= { { id { id cid 71180468 }, 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 }, element { cl, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 23, 25, 14, 27, 15, 28, 11, 17, 32, 10, 16, 11, 16, 22, 29, 10, 11, 12, 13, 14, 30, 15, 31, 15, 18, 19, 20, 21, 22, 23, 33, 24, 34, 26, 35, 36, 25, 25, 37, 29, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 4829, 10, -3 }, { 59102, 10, -4 }, { -41978, 10, -4 }, { -55308, 10, -4 }, { 6421, 10, -4 }, { -14634, 10, -4 }, { 5965, 10, -4 }, { 5136, 10, -4 }, { -14602, 10, -4 }, { -21219, 10, -4 }, { -934, 10, -4 }, { -2159, 10, -3 }, { -34905, 10, -4 }, { -35263, 10, -4 }, { -41925, 10, -4 }, { -1402, 10, -4 }, { 19781, 10, -4 }, { 5585, 10, -4 }, { 2662, 10, -3 }, { 2622, 10, -3 }, { 18982, 10, -4 }, { -829, 10, -4 }, { 39898, 10, -4 }, { 39498, 10, -4 }, { 46337, 10, -4 }, { 25464, 10, -4 }, { -42832, 10, -4 }, { -64039, 10, -4 }, { 18162, 10, -4 }, { -16603, 10, -4 }, { -40285, 10, -4 }, { 1731, 10, -4 }, { 21652, 10, -4 }, { 21015, 10, -4 }, { 246, 10, -2 }, { -11252, 10, -4 }, { 44517, 10, -4 }, { 35898, 10, -4 }, { -3284, 10, -3 }, { -48038, 10, -4 }, { -48522, 10, -4 }, { -74344, 10, -4 }, { -62654, 10, -4 }, { -62299, 10, -4 }, { 22754, 10, -4 } }, y { { -1169, 10, -3 }, { -3014, 10, -3 }, { -29167, 10, -4 }, { -5536, 10, -4 }, { -15612, 10, -4 }, { 18866, 10, -4 }, { 7656, 10, -4 }, { 55061, 10, -4 }, { -4867, 10, -4 }, { 7152, 10, -4 }, { -3899, 10, -4 }, { -17057, 10, -4 }, { 6584, 10, -4 }, { -17334, 10, -4 }, { -5499, 10, -4 }, { 18482, 10, -4 }, { -19278, 10, -4 }, { 3106, 10, -3 }, { -14259, 10, -4 }, { -2794, 10, -3 }, { 31675, 10, -4 }, { 42932, 10, -4 }, { -17902, 10, -4 }, { -31581, 10, -4 }, { -26563, 10, -4 }, { 4397, 10, -3 }, { -36602, 10, -4 }, { -3774, 10, -4 }, { 55264, 10, -4 }, { -26452, 10, -4 }, { 15752, 10, -4 }, { -21529, 10, -4 }, { -7607, 10, -4 }, { -31918, 10, -4 }, { 22761, 10, -4 }, { 43262, 10, -4 }, { -38318, 10, -4 }, { 44694, 10, -4 }, { -39385, 10, -4 }, { -30819, 10, -4 }, { -45729, 10, -4 }, { -4094, 10, -4 }, { -11817, 10, -4 }, { 5939, 10, -4 }, { 65093, 10, -4 } }, z { { 21622, 10, -4 }, { 1103, 10, -4 }, { -412, 10, -4 }, { 5577, 10, -4 }, { -7639, 10, -4 }, { 1356, 10, -4 }, { -4186, 10, -4 }, { -3574, 10, -4 }, { -2091, 10, -4 }, { 911, 10, -4 }, { -4548, 10, -4 }, { -2528, 10, -4 }, { 343, 10, -3 }, { 31, 10, -4 }, { 3013, 10, -4 }, { -1215, 10, -4 }, { -5377, 10, -4 }, { -704, 10, -4 }, { 5695, 10, -4 }, { -14214, 10, -4 }, { 2966, 10, -4 }, { -3851, 10, -4 }, { 7933, 10, -4 }, { -11978, 10, -4 }, { -903, 10, -4 }, { 3368, 10, -4 }, { 11736, 10, -4 }, { -5561, 10, -4 }, { 39, 10, -4 }, { -4766, 10, -4 }, { 5795, 10, -4 }, { -14443, 10, -4 }, { 12722, 10, -4 }, { -22888, 10, -4 }, { 5645, 10, -4 }, { -6892, 10, -4 }, { -1886, 10, -3 }, { 6219, 10, -4 }, { 15234, 10, -4 }, { 19434, 10, -4 }, { 9772, 10, -4 }, { -192, 10, -3 }, { -12855, 10, -4 }, { -10298, 10, -4 }, { 202, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E20B400000001" }, { 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 { 1189941, 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 { 50923, 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 { "10050765 1 18266742571063167331", "10074138 170 17687437106414246152", "10319926 262 17835222460700396858", "10411042 1 18339081480076917015", "1100329 8 18338525123446966769", "11056379 131 17906465329005312910", "11059845 2 16965179914694958322", "11062273 19 18268713977329431221", "11135926 11 17547565342297016223", "11578080 2 17531507850333396861", "12173636 292 17329712020556392460", "12788726 201 17972323914924228730", "13540713 4 18042967761222997835", "13540713 5 18058735857439919263", "13785724 45 18412267220437354384", "138480 1 18411421730392347180", "14028597 1 17341564055887212275", "140371 6 18270126708290338351", "14347424 109 18122651559347958059", "14394314 77 18194124019424544691", "14790565 3 17474671031918896245", "15775530 1 18043787940213542101", "15927050 60 17693099978139702454", "15961568 22 18411134732783681736", "16087824 20 17978232661144249589", "17138139 8 12062034464633693416", "17492 89 18266462199471325107", "1813 80 18411702041147876170", "19611394 137 18116439331240415810", "20028762 73 16902160872476816335", "20600515 1 18128832853865637045", "21033650 10 17615724772514299918", "21133410 221 17263790930664195376", "21133665 82 17762347212421930396", "21796203 349 17976583564419557739", "22440779 20 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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 { 1230753, 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 { 3044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 53, 12, 56, 49, 26, 44, 25, 22, 55, 17, 20, 47, 57, 16, 35, 43, 8, 64, 2, 32, 9, 14, 46, 23, 31, 66, 7, 50, 5, 58, 39, 6, 67, 28, 4, 42, 52, 11, 13, 24, 33, 30, 27, 10, 29, 15, 48, 38, 45, 3, 36, 19, 37, 60, 59, 21, 18, 61, 65, 54, 51, 62, 63, 40, 41 } } } } }, 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 { "37", "1 -0.18", "10 0.31", "11 0.41", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.62", "17 0.1", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.16", "23 0.18", "24 -0.15", "25 0.19", "26 -0.15", "27 0.28", "28 0.28", "29 0.16", "3 -0.36", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "45 0.15", "5 -0.6", "6 -0.62", "7 -0.62", "8 -0.62" } }, { 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 { 5, 10, 0 } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "3 5 7 11 cation", "3 6 7 16 cation", "6 17 19 20 23 24 25 rings", "6 6 7 9 10 11 16 rings", "6 8 18 21 22 26 29 rings", "6 9 10 12 13 14 15 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 3 } } }