PC-Compounds ::= { { id { id cid 60186958 }, 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, 73 }, element { f, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 32, 22, 66, 20, 31, 37, 9, 14, 21, 15, 16, 20, 13, 19, 27, 9, 10, 11, 12, 38, 39, 13, 17, 15, 40, 41, 16, 42, 43, 14, 22, 44, 45, 46, 47, 48, 19, 26, 20, 23, 24, 49, 28, 29, 50, 51, 52, 53, 25, 54, 55, 25, 56, 57, 58, 59, 30, 60, 61, 62, 63, 31, 64, 32, 33, 31, 65, 34, 35, 67, 36, 68, 36, 69, 70, 71, 72, 73 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 22, below 44, parity clockwise, 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, 73 }, conformers { { x { { -33281, 10, -4 }, { -38627, 10, -4 }, { 55522, 10, -4 }, { 5536, 10, -4 }, { -16333, 10, -4 }, { 33809, 10, -4 }, { -18503, 10, -4 }, { 7501, 10, -4 }, { -2382, 10, -4 }, { -399, 10, -4 }, { 18627, 10, -4 }, { 14385, 10, -4 }, { -14163, 10, -4 }, { -23176, 10, -4 }, { 2797, 10, -3 }, { 24151, 10, -4 }, { 3745, 10, -4 }, { 53115, 10, -4 }, { -7793, 10, -4 }, { 47725, 10, -4 }, { -1766, 10, -3 }, { -27973, 10, -4 }, { 68387, 10, -4 }, { 51883, 10, -4 }, { 65425, 10, -4 }, { 16126, 10, -4 }, { -32272, 10, -4 }, { -7527, 10, -4 }, { -3172, 10, -3 }, { 16541, 10, -4 }, { 4873, 10, -4 }, { -38855, 10, -4 }, { -37608, 10, -4 }, { -51881, 10, -4 }, { -50634, 10, -4 }, 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}, { 19323, 10, -4 }, { 46767, 10, -4 }, { 36808, 10, -4 }, { -79066, 10, -4 }, { -64648, 10, -4 }, { -69713, 10, -4 } }, z { { -25138, 10, -4 }, { 25513, 10, -4 }, { 16353, 10, -4 }, { -10332, 10, -4 }, { 9557, 10, -4 }, { 8237, 10, -4 }, { 395, 10, -3 }, { 8621, 10, -4 }, { 14483, 10, -4 }, { 5939, 10, -4 }, { 19207, 10, -4 }, { -4455, 10, -4 }, { 7119, 10, -4 }, { 11084, 10, -4 }, { 21025, 10, -4 }, { -2341, 10, -4 }, { 1617, 10, -4 }, { -6786, 10, -4 }, { 554, 10, -4 }, { 6948, 10, -4 }, { -3964, 10, -4 }, { 25543, 10, -4 }, { -8914, 10, -4 }, { -18384, 10, -4 }, { -23476, 10, -4 }, { -1611, 10, -4 }, { 3066, 10, -4 }, { -3415, 10, -4 }, { -6843, 10, -4 }, { -5598, 10, -4 }, { -6463, 10, -4 }, { -17441, 10, -4 }, { 1113, 10, -4 }, { -20085, 10, -4 }, { -1531, 10, -4 }, { -1213, 10, -3 }, { -11024, 10, -4 }, { 25351, 10, -4 }, { 13527, 10, -4 }, { 16226, 10, -4 }, { 28872, 10, -4 }, { -12052, 10, -4 }, { -8857, 10, -4 }, { 4731, 10, -4 }, { 28206, 10, -4 }, { 25117, 10, -4 }, { 744, 10, -4 }, { -11784, 10, -4 }, { -9502, 10, -4 }, { -11467, 10, -4 }, { -5268, 10, -4 }, { 29503, 10, -4 }, { 32227, 10, -4 }, { -7737, 10, -4 }, { -3156, 10, -4 }, { -15275, 10, -4 }, { -25385, 10, -4 }, { -30388, 10, -4 }, { -2778, 10, -3 }, { -1094, 10, -4 }, { -5492, 10, -4 }, { 1397, 10, -4 }, { 12298, 10, -4 }, { -3895, 10, -4 }, { -8038, 10, -4 }, { 3471, 10, -3 }, { 9373, 10, -4 }, { -28336, 10, -4 }, { 4656, 10, -4 }, { -1419, 10, -3 }, { -14265, 10, -4 }, { -18559, 10, -4 }, { -1188, 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 "0396614E00000001" }, { 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 { 109654, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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-1, 10, 0 }, { 153, 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 { 1572768, 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 { 3964, 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, 16, 26, 9, 76, 20, 62, 18, 32, 17, 59, 64, 4, 30, 75, 46, 57, 61, 56, 54, 42, 24, 41, 5, 38, 68, 51, 47, 27, 7, 73, 60, 58, 8, 31, 83, 84, 15, 13, 50, 48, 69, 40, 34, 81, 45, 6, 63, 35, 74, 44, 53, 66, 67, 37, 12, 39, 10, 25, 36, 49, 43, 19, 82, 22, 77, 78, 28, 21, 33, 3, 23, 70, 14, 65, 79, 2, 55, 72, 80, 29, 11, 52, 71 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 -0.33", "14 0.45", "15 0.3", "16 0.3", "18 0.05", "19 -0.15", "2 -0.68", "20 0.58", "21 0.41", "22 0.28", "26 -0.15", "27 0.26", "28 -0.15", "29 -0.14", "3 -0.57", "30 -0.15", "31 0.08", "32 0.19", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "4 -0.36", "5 -0.81", "6 -0.66", "60 0.15", "64 0.15", "65 0.15", "66 0.4", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "8 0.18", "9 0.27" } }, { 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 { 84, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 18 23 24 25 rings", "5 7 10 13 17 19 rings", "6 17 19 26 28 30 31 rings", "6 29 32 33 34 35 36 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 37, 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 } } }