PC-Compounds ::= { { id { id cid 71305071 }, 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, cl, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28, 28, 29 }, aid2 { 25, 26, 7, 8, 9, 6, 9, 13, 7, 10, 30, 11, 31, 9, 12, 32, 15, 16, 17, 18, 14, 33, 34, 35, 36, 37, 23, 24, 19, 38, 20, 39, 21, 40, 22, 41, 25, 42, 25, 43, 26, 44, 26, 45, 27, 46, 28, 47, 29, 48, 29, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 11, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 12, bottom 9, below 32, 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 }, conformers { { x { { -55145, 10, -4 }, { -18685, 10, -4 }, { 8545, 10, -4 }, { 11836, 10, -4 }, { -4272, 10, -4 }, { -9965, 10, -4 }, { 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27904, 10, -4 }, { 10235, 10, -4 }, { -14034, 10, -4 }, { 1479, 10, -3 }, { 33306, 10, -4 }, { 5105, 10, -4 }, { 1899, 10, -4 }, { 18471, 10, -4 }, { -18519, 10, -4 }, { -226, 10, -2 }, { 1799, 10, -4 }, { 18372, 10, -4 }, { -3157, 10, -3 }, { -35652, 10, -4 }, { 9773, 10, -4 }, { -855, 10, -3 }, { 10036, 10, -4 }, { -40136, 10, -4 }, { 785, 10, -4 }, { -17538, 10, -4 }, { -1287, 10, -3 }, { 7691, 10, -4 }, { -3, 10, -3 }, { 21111, 10, -4 }, { 243, 10, -2 }, { 11052, 10, -4 }, { 29068, 10, -4 }, { 42839, 10, -4 }, { 351, 10, -2 }, { -4529, 10, -4 }, { 24995, 10, -4 }, { -12036, 10, -4 }, { -19214, 10, -4 }, { -4745, 10, -4 }, { 24818, 10, -4 }, { -34925, 10, -4 }, { -42212, 10, -4 }, { 20387, 10, -4 }, { -12338, 10, -4 }, { 4418, 10, -4 }, { -2817, 10, -3 }, { -19869, 10, -4 } }, z { { 27385, 10, -4 }, { -2104, 10, -4 }, { 1726, 10, -4 }, { -8251, 10, -4 }, { -14363, 10, -4 }, { -12632, 10, -4 }, { -9673, 10, -4 }, { -248, 10, -4 }, { -7877, 10, -4 }, { -2523, 10, -4 }, { -7772, 10, -4 }, { -6731, 10, -4 }, { -22395, 10, -4 }, { 1166, 10, -4 }, { -4521, 10, -4 }, { 8721, 10, -4 }, { 4942, 10, -4 }, { -18733, 10, -4 }, { 4722, 10, -4 }, { 17966, 10, -4 }, { 6694, 10, -4 }, { -16981, 10, -4 }, { 11254, 10, -4 }, { -1596, 10, -4 }, { 15966, 10, -4 }, { -4267, 10, -4 }, { 18579, 10, -4 }, { 5731, 10, -4 }, { 15817, 10, -4 }, { -22398, 10, -4 }, { -1818, 10, -3 }, { 9825, 10, -4 }, { -7737, 10, -4 }, { -16992, 10, -4 }, { -32361, 10, -4 }, { -23392, 10, -4 }, { -1764, 10, -3 }, { -13262, 10, -4 }, { 10677, 10, -4 }, { 13633, 10, -4 }, { -28691, 10, -4 }, { 3032, 10, -4 }, { 26699, 10, -4 }, { 16657, 10, -4 }, { -25615, 10, -4 }, { 13512, 10, -4 }, { -9463, 10, -4 }, { 26436, 10, -4 }, { 3574, 10, -4 }, { 2152, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440076F00000001" }, { 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 { 84302, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30449, 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 { "1100329 8 18266734860852611399", "11552529 35 18056745745197611914", "11578080 2 17558262400142844752", "11763715 3 14636871863378087204", "12422481 6 18265343802402304753", "12553582 1 18335413574391745428", "12633257 1 18411982472790535608", "12788726 201 17766007481195651111", "13140716 1 18194673998344792036", "13692114 37 18130238129191470031", "14178342 30 18124583439394036448", "15420108 30 18128248979243188119", "15475509 84 17908992346134126259", "15815584 197 18194410983332328701", "16110190 28 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}, { 709, 10, -2 }, { -39, 10, -2 }, { -187, 10, -2 }, { -898, 10, -2 }, { -337, 10, -2 }, { 24, 10, -1 }, { -126, 10, -2 }, { -88, 10, -2 }, { -163, 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 { 125186, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 3, 7, 2, 5, 4, 6 } } } } }, 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 { "42", "1 -0.18", "10 -0.14", "11 -0.14", "12 0.14", "13 0.3", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 0.44", "7 0.42", "8 0.34", "9 0.57" } }, { 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 { 5, 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 { "6", "1 3 acceptor", "1 4 acceptor", "6 10 15 16 19 20 25 rings", "6 11 17 18 21 22 26 rings", "6 14 23 24 27 28 29 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }