PC-Compounds ::= { { id { id cid 69378955 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { f, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 36, 7, 46, 18, 7, 10, 12, 12, 17, 16, 18, 23, 8, 11, 9, 37, 38, 10, 39, 40, 41, 42, 43, 44, 45, 13, 14, 47, 16, 20, 18, 19, 21, 22, 17, 48, 24, 25, 26, 27, 49, 50, 51, 52, 53, 54, 55, 56, 57, 28, 58, 29, 59, 31, 32, 33, 60, 30, 34, 30, 35, 61, 36, 62, 63, 64, 65, 36, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 4, below 11, parity counterclockwise, type tetrahedral } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -26302, 10, -4 }, { 58059, 10, -4 }, { -3704, 10, -4 }, { 48401, 10, -4 }, { 32167, 10, -4 }, { -4884, 10, -4 }, { 60027, 10, -4 }, { 70961, 10, -4 }, { 67683, 10, -4 }, { 52438, 10, -4 }, { 64185, 10, -4 }, { 35151, 10, -4 }, { 25715, 10, -4 }, { 12356, 10, -4 }, { -25076, 10, -4 }, { 8892, 10, -4 }, { 1908, 10, -3 }, { -10303, 10, -4 }, { -35156, 10, -4 }, { 2297, 10, -4 }, { -2597, 10, -3 }, { -28542, 10, -4 }, { -12414, 10, -4 }, { -43506, 10, -4 }, { -35967, 10, -4 }, { -3807, 10, -4 }, { -1261, 10, -4 }, { -52668, 10, -4 }, { -45129, 10, -4 }, { -5348, 10, -3 }, { -13466, 10, -4 }, { -253, 10, -4 }, { -10918, 10, -4 }, { -61589, 10, -4 }, { -45997, 10, -4 }, { -17021, 10, -4 }, { 70254, 10, -4 }, { 81103, 10, -4 }, { 7212, 10, -3 }, { 71277, 10, -4 }, { 48807, 10, -4 }, { 48983, 10, -4 }, { 56545, 10, -4 }, { 65712, 10, -4 }, { 7341, 10, -3 }, { 66433, 10, -4 }, { 28173, 10, -4 }, { 1707, 10, -3 }, { -35197, 10, -4 }, { -26012, 10, -4 }, { -17624, 10, -4 }, { -26727, 10, -4 }, { -39058, 10, -4 }, { -22434, 10, -4 }, { -1951, 10, -3 }, { -5486, 10, -4 }, { -17532, 10, -4 }, { -43242, 10, -4 }, { -29392, 10, -4 }, { 3494, 10, -4 }, { -60638, 10, -4 }, { -18338, 10, -4 }, { 10347, 10, -4 }, { -2504, 10, -4 }, { -5953, 10, -4 }, { -13667, 10, -4 }, { -65118, 10, -4 }, { -56271, 10, -4 }, { -70293, 10, -4 }, { -5381, 10, -3 }, { -36501, 10, -4 }, { -48299, 10, -4 } }, y { { -45183, 10, -4 }, { 18162, 10, -4 }, { 26084, 10, -4 }, { -193, 10, -3 }, { 14759, 10, -4 }, { 12667, 10, -4 }, { 7094, 10, -4 }, { -1855, 10, -4 }, { -15651, 10, -4 }, { -15911, 10, -4 }, { 12187, 10, -4 }, { 1693, 10, -4 }, { -845, 10, -3 }, { -4958, 10, -4 }, { 26513, 10, -4 }, { 8382, 10, -4 }, { 17772, 10, -4 }, { 21735, 10, -4 }, { 14955, 10, -4 }, { -15397, 10, -4 }, { 35706, 10, -4 }, { 35591, 10, -4 }, { 7315, 10, -4 }, { 12497, 10, -4 }, { 6904, 10, -4 }, { -19224, 10, -4 }, { -21633, 10, -4 }, { 1987, 10, -4 }, { -3605, 10, -4 }, { -6061, 10, -4 }, { -29289, 10, -4 }, { -12771, 10, -4 }, { -31698, 10, -4 }, { -649, 10, -4 }, { -12214, 10, -4 }, { -35526, 10, -4 }, { -1835, 10, -4 }, { 1366, 10, -4 }, { -23689, 10, -4 }, { -16683, 10, -4 }, { -22547, 10, -4 }, { -19531, 10, -4 }, { 18866, 10, -4 }, { 404, 10, -3 }, { 18069, 10, -4 }, { 2308, 10, -3 }, { -18904, 10, -4 }, { 28337, 10, -4 }, { 41653, 10, -4 }, { 30977, 10, -4 }, { 42833, 10, -4 }, { 30748, 10, -4 }, { 38717, 10, -4 }, { 44709, 10, -4 }, { -218, 10, -4 }, { 286, 10, -3 }, { 14996, 10, -4 }, { 18596, 10, -4 }, { 8587, 10, -4 }, { -18922, 10, -4 }, { -14239, 10, -4 }, { -32393, 10, -4 }, { -14241, 10, -4 }, { -2065, 10, -4 }, { -17051, 10, -4 }, { -36577, 10, -4 }, { -11017, 10, -4 }, { 991, 10, -4 }, { 5978, 10, -4 }, { -8487, 10, -4 }, { -1237, 10, -3 }, { -22577, 10, -4 } }, z { { -2874, 10, -4 }, { 954, 10, -3 }, { 12179, 10, -4 }, { -67, 10, -4 }, { -348, 10, -3 }, { -6698, 10, -4 }, { 806, 10, -4 }, { 6932, 10, -4 }, { 1551, 10, -4 }, { 1901, 10, -4 }, { -12998, 10, -4 }, { -1715, 10, -4 }, { -144, 10, -3 }, { -3084, 10, -4 }, { 1035, 10, -4 }, { -4926, 10, -4 }, { -5043, 10, -4 }, { 2634, 10, -4 }, { 1548, 10, -4 }, { -2834, 10, -4 }, { -11385, 10, -4 }, { 13183, 10, -4 }, { -1812, 10, -3 }, { -9352, 10, -4 }, { 1291, 10, -3 }, { 9112, 10, -4 }, { -14794, 10, -4 }, { -889, 10, -3 }, { 13374, 10, -4 }, { 2475, 10, -4 }, { 9096, 10, -4 }, { 22122, 10, -4 }, { -14809, 10, -4 }, { -20548, 10, -4 }, { 25524, 10, -4 }, { -2864, 10, -4 }, { 17888, 10, -4 }, { 4355, 10, -4 }, { 7495, 10, -4 }, { -8754, 10, -4 }, { -6025, 10, -4 }, { 11658, 10, -4 }, { -17132, 10, -4 }, { -20149, 10, -4 }, { -12384, 10, -4 }, { 1007, 10, -3 }, { 72, 10, -4 }, { -6542, 10, -4 }, { -11051, 10, -4 }, { -21157, 10, -4 }, { -11441, 10, -4 }, { 22846, 10, -4 }, { 12983, 10, -4 }, { 13125, 10, -4 }, { -14685, 10, -4 }, { -25322, 10, -4 }, { -2371, 10, -3 }, { -18315, 10, -4 }, { 21397, 10, -4 }, { -24192, 10, -4 }, { 2864, 10, -4 }, { 18299, 10, -4 }, { 24427, 10, -4 }, { 21909, 10, -4 }, { 30445, 10, -4 }, { -24113, 10, -4 }, { -20624, 10, -4 }, { -29982, 10, -4 }, { -20193, 10, -4 }, { 32221, 10, -4 }, { 30981, 10, -4 }, { 22826, 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 "0422A38B00000001" }, { 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 { 1580506, 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 { 45671, 10, -3 } }, { urn { label "Fingerprint", name 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18113617928110180445", "23569943 247 17272585919410900670", "3383291 50 18340764858724410938", "392239 28 18341344339726983841", "4258327 124 17749965452724220668", "4403749 210 18335975385815238844", "469060 322 15357697509040673938", "484989 97 18120646088788325031", "5171179 24 17768549191312814343", "6009941 240 17095241423341164723", "6376802 137 17632858655018588529", "70251023 43 17401763520152538059", "7226269 152 18334858350329998331", "9896288 288 17985835834761428585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70691, 10, -2 }, { 1487, 10, -2 }, { 417, 10, -2 }, { 172, 10, -2 }, { 2148, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { -193, 10, -2 }, { -13, 10, -2 }, { -347, 10, -2 }, { 14, 10, -2 }, { -216, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1528483, 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 { 3936, 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 { 1, 42, 59, 22, 51, 24, 17, 46, 15, 55, 52, 45, 36, 44, 41, 12, 21, 40, 31, 32, 35, 27, 14, 4, 48, 56, 49, 54, 29, 26, 33, 37, 38, 2, 53, 47, 39, 19, 23, 43, 57, 34, 9, 8, 58, 7, 13, 25, 30, 16, 20, 18, 5, 50, 6, 10, 11, 28, 3 } } } } }, 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 { "38", "1 -0.19", "10 0.37", "12 0.41", "13 -0.15", "15 0.2", "16 0.12", "17 0.16", "18 0.57", "19 -0.14", "2 -0.68", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.14", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.14", "33 -0.15", "34 0.14", "35 0.14", "36 0.19", "4 -0.84", "46 0.4", "47 0.15", "48 0.15", "5 -0.62", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "7 0.65" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "3 15 21 22 hydrophobe", "3 4 5 12 cation", "5 4 7 8 9 10 rings", "6 19 24 25 28 29 30 rings", "6 20 26 27 31 33 36 rings", "6 5 12 13 14 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }