PC-Compounds ::= { { id { id cid 56642833 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 28, 14, 16, 11, 20, 31, 8, 9, 33, 7, 11, 43, 23, 10, 11, 32, 12, 13, 34, 35, 36, 18, 37, 19, 38, 15, 21, 22, 23, 17, 39, 40, 24, 25, 20, 41, 20, 42, 26, 44, 27, 45, 46, 28, 47, 29, 48, 27, 49, 50, 30, 30, 51, 52, 53, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 32, parity any, type tetrahedral }, planar { left 7, ltop -1, lbottom 6, right 23, rtop 15, rbottom 46, parity same, type planar } }, 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 }, conformers { { x { { -22629, 10, -4 }, { 32541, 10, -4 }, { -4197, 10, -4 }, { -54964, 10, -4 }, { -28632, 10, -4 }, { 5162, 10, -4 }, { 16322, 10, -4 }, { -16584, 10, -4 }, { -35221, 10, -4 }, { -14772, 10, -4 }, { -4726, 10, -4 }, { -30278, 10, -4 }, { -46803, 10, -4 }, { 41024, 10, -4 }, { 37696, 10, -4 }, { 27868, 10, -4 }, { 18474, 10, -4 }, { -36917, 10, -4 }, { -53442, 10, -4 }, { -48498, 10, -4 }, { 53181, 10, -4 }, { 46525, 10, -4 }, { 24913, 10, -4 }, { 4727, 10, -4 }, { 23494, 10, -4 }, { 62012, 10, -4 }, { 58684, 10, -4 }, { -4, 10, -1 }, { 14766, 10, -4 }, { 1018, 10, -4 }, { -66743, 10, -4 }, { -17349, 10, -4 }, { -32105, 10, -4 }, { -5768, 10, -4 }, { -23367, 10, -4 }, { -13731, 10, -4 }, { -21301, 10, -4 }, { -50752, 10, -4 }, { 36173, 10, -4 }, { 22827, 10, -4 }, { -33016, 10, -4 }, { -62374, 10, -4 }, { 4424, 10, -4 }, { 56045, 10, -4 }, { 44084, 10, -4 }, { 23049, 10, -4 }, { 832, 10, -4 }, { 34186, 10, -4 }, { 71498, 10, -4 }, { 65565, 10, -4 }, { 18674, 10, -4 }, { -5645, 10, -4 }, { -70581, 10, -4 }, { -74582, 10, -4 }, { -6452, 10, -3 } }, y { { 31028, 10, -4 }, { 5605, 10, -4 }, { 1779, 10, -4 }, { -6664, 10, -4 }, { -10617, 10, -4 }, { -18769, 10, -4 }, { -13164, 10, -4 }, { -1837, 10, -3 }, { -9628, 10, -4 }, { -21419, 10, -4 }, { -10503, 10, -4 }, { -16335, 10, -4 }, { -1925, 10, -4 }, { -4082, 10, -4 }, { -17581, 10, -4 }, { 15052, 10, -4 }, { 24632, 10, -4 }, { -15337, 10, -4 }, { -927, 10, -4 }, { -7633, 10, -4 }, { -345, 10, -4 }, { -27345, 10, -4 }, { -21746, 10, -4 }, { 23563, 10, -4 }, { 34614, 10, -4 }, { -10109, 10, -4 }, { -23609, 10, -4 }, { 32474, 10, -4 }, { 43526, 10, -4 }, { 42456, 10, -4 }, { 1379, 10, -4 }, { -2809, 10, -3 }, { -5022, 10, -4 }, { -27422, 10, -4 }, { -2694, 10, -3 }, { -12217, 10, -4 }, { -22418, 10, -4 }, { 3356, 10, -4 }, { 20752, 10, -4 }, { 9769, 10, -4 }, { -20569, 10, -4 }, { 5226, 10, -4 }, { -28896, 10, -4 }, { 10103, 10, -4 }, { -37906, 10, -4 }, { -32638, 10, -4 }, { 15749, 10, -4 }, { 35533, 10, -4 }, { -7203, 10, -4 }, { -3121, 10, -3 }, { 51296, 10, -4 }, { 49478, 10, -4 }, { 1026, 10, -4 }, { -2667, 10, -4 }, { 11871, 10, -4 } }, z { { 2083, 10, -4 }, { 484, 10, -4 }, { -17053, 10, -4 }, { 28246, 10, -4 }, { -20282, 10, -4 }, { -11837, 10, -4 }, { -6644, 10, -4 }, { -22247, 10, -4 }, { -8146, 10, -4 }, { -37049, 10, -4 }, { -16889, 10, -4 }, { 3041, 10, -4 }, { -7106, 10, -4 }, { 4954, 10, -4 }, { 3839, 10, -4 }, { 10092, 10, -4 }, { 3375, 10, -4 }, { 15268, 10, -4 }, { 512, 10, -3 }, { 16308, 10, -4 }, { 1068, 10, -3 }, { 8451, 10, -4 }, { -219, 10, -3 }, { 5483, 10, -4 }, { -4977, 10, -4 }, { 15292, 10, -4 }, { 14178, 10, -4 }, { -758, 10, -4 }, { -11218, 10, -4 }, { -9109, 10, -4 }, { 28613, 10, -4 }, { -17232, 10, -4 }, { -27998, 10, -4 }, { -3874, 10, -3 }, { -41003, 10, -4 }, { -42915, 10, -4 }, { 2843, 10, -4 }, { -15751, 10, -4 }, { 1443, 10, -3 }, { 18285, 10, -4 }, { 23957, 10, -4 }, { 5227, 10, -4 }, { -11882, 10, -4 }, { 11472, 10, -4 }, { 7653, 10, -4 }, { -2703, 10, -4 }, { 11971, 10, -4 }, { -6695, 10, -4 }, { 19711, 10, -4 }, { 17759, 10, -4 }, { -17723, 10, -4 }, { -14052, 10, -4 }, { 38862, 10, -4 }, { 22122, 10, -4 }, { 26391, 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 "03604D1100000001" }, { 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 { 1052465, 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 { 55839, 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 { "10190108 129 18341623560331472234", "10688039 33 18262227833941585100", "11135609 12 18260831483865138761", "11135926 11 18045498866438081732", "11297750 10 17194630462969831439", "11399939 17 17319878431240382523", "11828532 37 17677349332702095979", "12107698 1 18410292506671057889", "12422481 6 18059295357410599112", "12633257 1 18337674217084345411", "13782708 43 17167856495560256947", "13965767 371 17775287179024172534", "14840074 17 18202285822426934032", "14950920 106 18335708299105460379", "15721738 202 17386017169528174526", "16993438 75 17977364067425282725", "19319366 153 17618232049445548965", "20739085 24 18341045319966714892", "2132832 1 17056649780951010767", "21421861 104 18341056315004482204", "21796203 349 18267323056523988200", "392239 28 18407762547268964507", "44802255 64 12247098893121546994", "513202 73 18124591986353075274", "6009941 240 17604981521001050453", "7064713 232 17203330017974618595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61136, 10, -2 }, { 1348, 10, -2 }, { 494, 10, -2 }, { 259, 10, -2 }, { 115, 10, -2 }, { 683, 10, -2 }, { 85, 10, -2 }, { -95, 10, -1 }, { -1259, 10, -2 }, { -325, 10, -2 }, { 161, 10, -2 }, { 395, 10, -2 }, { -192, 10, -2 }, { -149, 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 { 1288306, 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 { 3498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 68, 41, 99, 97, 90, 35, 10, 111, 8, 109, 20, 84, 52, 49, 93, 27, 115, 75, 45, 112, 89, 102, 110, 5, 43, 3, 33, 116, 14, 62, 46, 98, 69, 40, 38, 92, 70, 7, 54, 55, 113, 91, 81, 106, 66, 94, 23, 74, 42, 56, 12, 114, 104, 17, 117, 64, 50, 79, 15, 105, 60, 73, 24, 80, 6, 65, 83, 119, 21, 19, 67, 95, 78, 118, 100, 39, 51, 11, 25, 71, 47, 87, 2, 32, 37, 59, 30, 44, 86, 29, 103, 22, 88, 31, 26, 63, 9, 108, 96, 48, 58, 72, 85, 13, 36, 107, 101, 18, 4, 53, 57, 16, 28, 77, 76, 34, 82, 61 } } } } }, 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 { "45", "1 -0.11", "11 0.57", "12 -0.15", "13 -0.15", "14 0.08", "15 0.09", "16 0.42", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "33 0.4", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.06", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "6 -0.37", "7 -0.51", "8 0.43", "9 0.1" } }, { 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 { 1, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 14 15 21 22 26 27 rings", "6 17 24 25 28 29 30 rings", "6 9 12 13 18 19 20 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }