PC-Compounds ::= { { id { id cid 52914824 }, 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, 58, 59, 60, 61, 62 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 30, 24, 31, 27, 32, 13, 14, 15, 16, 17, 20, 12, 13, 12, 19, 9, 10, 12, 33, 11, 34, 35, 11, 36, 37, 38, 39, 18, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 19, 21, 22, 25, 26, 23, 48, 24, 49, 24, 27, 50, 28, 51, 29, 29, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single, double, single, single, double, single, double, 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, 58, 59, 60, 61, 62 }, conformers { { x { { 36646, 10, -4 }, { 59135, 10, -4 }, { -63252, 10, -4 }, { -2615, 10, -4 }, { -27236, 10, -4 }, { 755, 10, 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}, { 59966, 10, -4 }, { -45746, 10, -4 }, { -51219, 10, -4 }, { -59786, 10, -4 } }, y { { 35752, 10, -4 }, { 19781, 10, -4 }, { -14363, 10, -4 }, { 3725, 10, -4 }, { 17056, 10, -4 }, { -17058, 10, -4 }, { -18833, 10, -4 }, { -38917, 10, -4 }, { -46452, 10, -4 }, { -48012, 10, -4 }, { -58318, 10, -4 }, { -23863, 10, -4 }, { -3796, 10, -4 }, { 9289, 10, -4 }, { 753, 10, -4 }, { 21099, 10, -4 }, { 12796, 10, -4 }, { 2633, 10, -4 }, { -5556, 10, -4 }, { 13296, 10, -4 }, { 16506, 10, -4 }, { 521, 10, -4 }, { 22313, 10, -4 }, { 14308, 10, -4 }, { 1204, 10, -4 }, { 21619, 10, -4 }, { -2565, 10, -4 }, { 17848, 10, -4 }, { 5758, 10, -4 }, { 43209, 10, -4 }, { 20653, 10, -4 }, { -22386, 10, -4 }, { -41346, 10, -4 }, { -48404, 10, -4 }, { -42164, 10, -4 }, { -44183, 10, -4 }, { -51272, 10, -4 }, { -65321, 10, -4 }, { -63936, 10, -4 }, { 1423, 10, -4 }, { 12705, 10, -4 }, { -1557, 10, -4 }, { -8174, 10, -4 }, { 24726, 10, -4 }, { 2942, 10, -3 }, { 21078, 10, -4 }, { 10571, 10, -4 }, { 22365, 10, -4 }, { -5591, 10, -4 }, { -5119, 10, -4 }, { 31146, 10, -4 }, { 24341, 10, -4 }, { 2879, 10, -4 }, { 53703, 10, -4 }, { 40266, 10, -4 }, { 42708, 10, -4 }, { 25289, 10, -4 }, { 10674, 10, -4 }, { 26866, 10, -4 }, { -25741, 10, -4 }, { -1732, 10, -3 }, { -31371, 10, -4 } }, z { { 2372, 10, -4 }, { -996, 10, -4 }, { 6507, 10, -4 }, { 43, 10, -4 }, { 214, 10, -3 }, { -3348, 10, -4 }, { -4852, 10, -4 }, { -6888, 10, -4 }, { 1241, 10, -4 }, { -85, 10, -4 }, { 1792, 10, -4 }, { -4885, 10, -4 }, { -1608, 10, -4 }, { -12066, 10, -4 }, { 11331, 10, -4 }, { -8399, 10, -4 }, { 14451, 10, -4 }, { -1374, 10, -4 }, { -309, 10, -3 }, { -523, 10, -4 }, { 46, 10, -3 }, { -2915, 10, -4 }, { 593, 10, -4 }, { -1097, 10, -4 }, { 4387, 10, -4 }, { -8105, 10, -4 }, { 1717, 10, -4 }, { -10777, 10, -4 }, { -5865, 10, -4 }, { 4029, 10, -4 }, { 11624, 10, -4 }, { 14184, 10, -4 }, { -176, 10, -2 }, { -3948, 10, -4 }, { 11095, 10, -4 }, { 9382, 10, -4 }, { -6387, 10, -4 }, { -6576, 10, -4 }, { 11162, 10, -4 }, { -16975, 10, -4 }, { -1921, 10, -3 }, { 2028, 10, -3 }, { 8938, 10, -4 }, { -17363, 10, -4 }, { -4721, 10, -4 }, { 18054, 10, -4 }, { 22579, 10, -4 }, { 181, 10, -3 }, { -4229, 10, -4 }, { 1019, 10, -3 }, { -11907, 10, -4 }, { -16653, 10, -4 }, { -7972, 10, -4 }, { 5297, 10, -4 }, { 13122, 10, -4 }, { -49, 10, -2 }, { 1007, 10, -3 }, { 15868, 10, -4 }, { 18558, 10, -4 }, { 8208, 10, -4 }, { 23398, 10, -4 }, { 17186, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03276A8800000005" }, { 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 { 1545659, 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 { 56004, 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 { "10074138 170 17835781360050531266", "10411042 1 17619065036972769350", "10595046 47 18271523096911747213", "10835480 77 18409443658099353349", "11062273 19 18265340517327453086", "11136131 41 18334286548761230170", "11204353 107 18340769333848354855", "11227688 84 17620510950244772958", "11421498 54 17203338762343248552", "11719270 70 18411130329941017642", "12107183 9 17478618906355897065", "12730499 353 18410859849832723244", "12788726 201 17060343981454700945", "12977781 61 17968680244880055547", "13140716 1 18411699847416925146", "1361 2 18411136943694826529", "13692114 37 18195235835601016514", "14790565 3 18194964277603338263", "15890870 6 18411136983078299180", "16728300 4 17534873361907338536", "16991971 28 17982738468084403358", "16992752 21 17403182496165212726", "16993438 75 18046347702225858475", "19315958 150 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 1507, 10, -2 }, { 64, 10, -1 }, { 103, 10, -2 }, { 1676, 10, -2 }, { 963, 10, -2 }, { 15, 10, -2 }, { -764, 10, -2 }, { 89, 10, -2 }, { -874, 10, -2 }, { 3, 10, -1 }, { 75, 10, -2 }, { -13, 10, -2 }, { 243, 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 { 1348168, 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 { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 51, 48, 30, 44, 63, 42, 43, 26, 68, 73, 45, 31, 75, 57, 78, 17, 32, 59, 67, 55, 21, 47, 65, 27, 40, 22, 69, 72, 56, 33, 50, 28, 66, 54, 10, 36, 70, 25, 13, 74, 58, 53, 7, 77, 79, 20, 37, 14, 16, 41, 39, 15, 29, 61, 64, 18, 24, 35, 76, 8, 52, 11, 62, 1, 19, 6, 2, 60, 49, 3, 71, 23, 38, 34, 46, 12, 9, 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 { "34", "1 -0.36", "12 0.51", "13 0.41", "14 0.37", "15 0.37", "16 0.37", "17 0.37", "19 0.31", "2 -0.36", "20 0.1", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.84", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.62", "8 0.11" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 13 cation", "3 6 7 12 cation", "4 8 9 10 11 rings", "6 18 19 21 22 23 24 rings", "6 20 25 26 27 28 29 rings", "6 4 5 14 15 16 17 rings", "6 6 7 12 13 18 19 rings" } } }, count { heavy-atom 32, 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 } } }