PC-Compounds ::= { { id { id cid 56460042 }, 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 }, element { cl, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 25, 27, 26, 28, 9, 10, 13, 11, 12, 14, 14, 17, 14, 19, 19, 43, 44, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 16, 20, 37, 21, 38, 18, 22, 19, 23, 24, 24, 39, 25, 40, 26, 41, 42, 26, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 78491, 10, -4 }, { -57136, 10, -4 }, { -68583, 10, -4 }, { 36134, 10, -4 }, { 7571, 10, -4 }, { -13635, 10, -4 }, { -10758, 10, -4 }, { -29405, 10, -4 }, { 29718, 10, -4 }, { 27593, 10, -4 }, { 16542, 10, -4 }, { 13558, 10, -4 }, { 49952, 10, -4 }, { -6247, 10, -4 }, { 56531, 10, -4 }, { 57213, 10, -4 }, { -26987, 10, -4 }, { -32904, 10, -4 }, { -24164, 10, -4 }, { 70373, 10, -4 }, { 71054, 10, -4 }, { -35413, 10, -4 }, { -46877, 10, -4 }, { 77634, 10, -4 }, { -49317, 10, -4 }, { -55059, 10, -4 }, { -60469, 10, -4 }, { -75411, 10, -4 }, { 27849, 10, -4 }, { 36176, 10, -4 }, { 26977, 10, -4 }, { 31731, 10, -4 }, { 1211, 10, -3 }, { 18449, 10, -4 }, { 7609, 10, -4 }, { 13985, 10, -4 }, { 51057, 10, -4 }, { 5238, 10, -3 }, { 76706, 10, -4 }, { -31093, 10, -4 }, { -51631, 10, -4 }, { 88422, 10, -4 }, { -37985, 10, -4 }, { -22539, 10, -4 }, { -66771, 10, -4 }, { -66053, 10, -4 }, { -51422, 10, -4 }, { -86102, 10, -4 }, { -73868, 10, -4 }, { -71988, 10, -4 } }, y { { -21755, 10, -4 }, { -23571, 10, -4 }, { 644, 10, -4 }, { 1749, 10, -4 }, { 4789, 10, -4 }, { -4639, 10, -4 }, { 18364, 10, -4 }, { 31975, 10, -4 }, { 14572, 10, -4 }, { -948, 10, -3 }, { 1596, 10, -3 }, { -7976, 10, -4 }, { 281, 10, -4 }, { 6256, 10, -4 }, { -8918, 10, -4 }, { 8003, 10, -4 }, { -3284, 10, -4 }, { 8897, 10, -4 }, { 19375, 10, -4 }, { -10397, 10, -4 }, { 6526, 10, -4 }, { -14004, 10, -4 }, { 10198, 10, -4 }, { -2676, 10, -4 }, { -1279, 10, -3 }, { -677, 10, -4 }, { -32233, 10, -4 }, { 4813, 10, -4 }, { 15334, 10, -4 }, { 22946, 10, -4 }, { -9975, 10, -4 }, { -18983, 10, -4 }, { 25572, 10, -4 }, { 16257, 10, -4 }, { -16482, 10, -4 }, { -8528, 10, -4 }, { -14914, 10, -4 }, { 15143, 10, -4 }, { 12512, 10, -4 }, { -23565, 10, -4 }, { 19513, 10, -4 }, { -3728, 10, -4 }, { 35147, 10, -4 }, { 39116, 10, -4 }, { -40287, 10, -4 }, { -26811, 10, -4 }, { -36632, 10, -4 }, { 5336, 10, -4 }, { -2398, 10, -4 }, { 14737, 10, -4 } }, z { { 14902, 10, -4 }, { -5866, 10, -4 }, { 1515, 10, -4 }, { -1542, 10, -4 }, { 281, 10, -4 }, { -1757, 10, -4 }, { 482, 10, -3 }, { 9363, 10, -4 }, { -4443, 10, -4 }, { 2318, 10, -4 }, { 3232, 10, -4 }, { -3618, 10, -4 }, { -2423, 10, -4 }, { 1166, 10, -4 }, { 5741, 10, -4 }, { -11492, 10, -4 }, { -939, 10, -4 }, { 278, 10, -3 }, { 5539, 10, -4 }, { 4836, 10, -4 }, { -12394, 10, -4 }, { -3779, 10, -4 }, { 3602, 10, -4 }, { -4233, 10, -4 }, { -2985, 10, -4 }, { 71, 10, -3 }, { 4964, 10, -4 }, { -10299, 10, -4 }, { -15227, 10, -4 }, { -1523, 10, -4 }, { 13261, 10, -4 }, { -1278, 10, -4 }, { 369, 10, -4 }, { 14031, 10, -4 }, { -85, 10, -4 }, { -14565, 10, -4 }, { 12975, 10, -4 }, { -18103, 10, -4 }, { -19479, 10, -4 }, { -6698, 10, -4 }, { 6552, 10, -4 }, { -5054, 10, -4 }, { 5029, 10, -4 }, { 11508, 10, -4 }, { 1093, 10, -4 }, { 12659, 10, -4 }, { 9279, 10, -4 }, { -8071, 10, -4 }, { -18388, 10, -4 }, { -13402, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D830A00000001" }, { 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 { 1306726, 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 { 45707, 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 { "10 15 17489579079153561834", "10299344 5 18333452045172973998", "10411042 1 18198060490628161799", "10595046 47 18408889534176604780", "106641 1 12319448918671792653", "11135926 11 18409442554050009231", "11315181 36 18411986875316565473", "11524674 6 16271928229075174167", "11646440 116 16559033792373841642", "11719270 70 18343581816173221230", "11963148 33 18342172284995059222", "11991303 11 15213596623511830978", "12166972 35 18113902705599932356", "12236239 1 18333170557564445692", "12516196 113 17632578236767472856", "13288520 33 18342740732642716421", "13533116 47 18040433266687809186", "13631057 29 18413671322634839043", "13673619 4 17846500369770439585", "13782708 43 17704067430153137894", "13862211 1 18408885131766431202", "13914758 101 17240480269387903396", "14068700 675 18413390959733515065", "14251764 18 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18409169900708693156", "44802255 64 17168412802518101863", "5104073 3 18059579134484785648", "5283156 175 18335138670303254794", "559249 180 18411698807723453879", "59755656 215 18131073718497681142", "59755656 520 17530682134661153059", "6081469 158 18113894944915372677", "9831232 110 18056204571372655350", "999808 66 17895767304400784299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54145, 10, -2 }, { 2418, 10, -2 }, { 247, 10, -2 }, { 97, 10, -2 }, { 1645, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 106, 10, -1 }, { 167, 10, -2 }, { -29, 10, -1 }, { -71, 10, -2 }, { 89, 10, -2 }, { -2, 10, -2 }, { -221, 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 { 1169384, 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 { 3002, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 51, 10, 37, 14, 49, 31, 52, 12, 35, 16, 45, 15, 43, 47, 9, 20, 40, 24, 11, 17, 3, 42, 38, 4, 48, 26, 8, 13, 39, 21, 6, 30, 28, 19, 2, 23, 27, 44, 18, 5, 46, 29, 34, 7, 50, 22, 32, 25, 36, 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 { "35", "1 -0.18", "10 0.37", "11 0.37", "12 0.37", "13 0.1", "14 0.72", "15 -0.15", "16 -0.15", "17 0.31", "19 0.41", "2 -0.36", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "3 -0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.84", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.37" } }, { 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 { 52, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 14 cation", "6 13 15 16 20 21 24 rings", "6 17 18 22 23 25 26 rings", "6 4 5 9 10 11 12 rings", "6 6 7 14 17 18 19 rings" } } }, count { heavy-atom 28, 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 } } }