PC-Compounds ::= { { id { id cid 72677827 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 24, 29, 20, 51, 18, 26, 31, 10, 11, 18, 12, 14, 19, 15, 17, 39, 24, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 15, 16, 15, 20, 38, 17, 21, 23, 22, 24, 40, 41, 42, 43, 25, 44, 27, 45, 46, 26, 47, 26, 48, 28, 49, 50, 52, 53, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 20, below 38, parity any, 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 }, conformers { { x { { 46001, 10, -4 }, { 32528, 10, -4 }, { -32627, 10, -4 }, { -29225, 10, -4 }, 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{ -27756, 10, -4 }, { -17716, 10, -4 }, { -13112, 10, -4 } }, y { { -8921, 10, -4 }, { 18326, 10, -4 }, { -30808, 10, -4 }, { 49813, 10, -4 }, { -21655, 10, -4 }, { -11817, 10, -4 }, { 23038, 10, -4 }, { -15035, 10, -4 }, { -11769, 10, -4 }, { -16797, 10, -4 }, { -18705, 10, -4 }, { -1784, 10, -3 }, { 3719, 10, -4 }, { 2813, 10, -4 }, { 9608, 10, -4 }, { 137, 10, -2 }, { 25819, 10, -4 }, { -27206, 10, -4 }, { -15272, 10, -4 }, { 5452, 10, -4 }, { 13952, 10, -4 }, { -28581, 10, -4 }, { 38095, 10, -4 }, { -1343, 10, -3 }, { 26168, 10, -4 }, { 38048, 10, -4 }, { -3482, 10, -3 }, { -35888, 10, -4 }, { -9099, 10, -4 }, { -12545, 10, -4 }, { 61636, 10, -4 }, { -9186, 10, -4 }, { -24906, 10, -4 }, { -27774, 10, -4 }, { -12304, 10, -4 }, { -28716, 10, -4 }, { -16516, 10, -4 }, { 7241, 10, -4 }, { 29931, 10, -4 }, { -25918, 10, -4 }, { -9643, 10, -4 }, { 4927, 10, -4 }, { -1689, 10, -4 }, { 4839, 10, -4 }, { -34801, 10, -4 }, { -18639, 10, -4 }, { 46982, 10, -4 }, { 26294, 10, -4 }, { -44841, 10, -4 }, { -2889, 10, -3 }, { 19835, 10, -4 }, { -26002, 10, -4 }, { -42081, 10, -4 }, { -4044, 10, -3 }, { -6748, 10, -4 }, { -13393, 10, -4 }, { 70028, 10, -4 }, { 63564, 10, -4 }, { 61405, 10, -4 } }, z { { 24164, 10, -4 }, { -26359, 10, -4 }, { 17479, 10, -4 }, { 8846, 10, -4 }, { 932, 10, -4 }, { -8136, 10, -4 }, { -4611, 10, -4 }, { -555, 10, -4 }, { -5616, 10, -4 }, { -12139, 10, -4 }, { 751, 10, -3 }, { -12407, 10, -4 }, { -4376, 10, -4 }, { -10593, 10, -4 }, { -6659, 10, -4 }, { -644, 10, -4 }, { -935, 10, -4 }, { 5817, 10, -4 }, { 5648, 10, -4 }, { -25347, 10, -4 }, { 306, 10, -3 }, { -4333, 10, -4 }, { 2193, 10, -4 }, { 8392, 10, -4 }, { 6213, 10, -4 }, { 5771, 10, -4 }, { 1997, 10, -4 }, { -7675, 10, -4 }, { 18748, 10, -4 }, { 5401, 10, -4 }, { 8212, 10, -4 }, { -16239, 10, -4 }, { -19417, 10, -4 }, { 10296, 10, -4 }, { 16307, 10, -4 }, { -10944, 10, -4 }, { -23279, 10, -4 }, { -4672, 10, -4 }, { -5572, 10, -4 }, { 7406, 10, -4 }, { 12842, 10, -4 }, { -31779, 10, -4 }, { -29032, 10, -4 }, { 3515, 10, -4 }, { -12631, 10, -4 }, { -8258, 10, -4 }, { 1704, 10, -4 }, { 9035, 10, -4 }, { 5765, 10, -4 }, { 10657, 10, -4 }, { -3574, 10, -3 }, { -11308, 10, -4 }, { -1631, 10, -3 }, { -2711, 10, -4 }, { 25354, 10, -4 }, { -511, 10, -4 }, { 10955, 10, -4 }, { -1966, 10, -4 }, { 15508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F9C300000001" }, { 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 { 709245, 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 { 71225, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1153, 10, -2 }, { 68, 10, -1 }, { 178, 10, -2 }, { 638, 10, -2 }, { 1043, 10, -2 }, { -45, 10, -2 }, { -1378, 10, -2 }, { 402, 10, -2 }, { -135, 10, -1 }, { 213, 10, -2 }, { 245, 10, -2 }, { -7, 10, -2 }, { -229, 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 { 1297835, 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 { 3398, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 29, 54, 65, 45, 58, 47, 41, 7, 19, 30, 16, 10, 56, 44, 33, 61, 55, 49, 32, 36, 2, 43, 46, 59, 17, 24, 35, 27, 40, 62, 31, 18, 50, 21, 14, 22, 4, 52, 12, 48, 8, 38, 60, 26, 39, 13, 15, 34, 20, 64, 63, 11, 25, 51, 28, 53, 57, 6, 23, 42, 37, 3, 9, 5 } } } } }, 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 -0.08", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 0.45", "15 -0.33", "17 -0.15", "18 0.57", "19 0.45", "2 -0.68", "20 0.28", "21 -0.15", "22 0.06", "23 -0.15", "24 0.2", "25 -0.15", "26 0.08", "29 -0.11", "3 -0.57", "30 0.08", "31 0.28", "39 0.27", "4 -0.36", "44 0.15", "47 0.15", "48 0.15", "5 -0.51", "51 0.4", "55 0.15", "56 0.15", "6 -0.81", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 82, 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 { "14", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 24 29 30 rings", "5 7 13 15 16 17 rings", "6 16 17 21 23 25 26 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }