PC-Compounds ::= { { id { id cid 59103721 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32 }, aid2 { 13, 43, 16, 44, 17, 45, 20, 47, 19, 23, 27, 56, 30, 18, 28, 29, 30, 57, 58, 14, 15, 17, 33, 13, 15, 18, 34, 16, 20, 16, 19, 35, 36, 37, 38, 21, 24, 23, 39, 22, 25, 22, 26, 27, 25, 40, 41, 42, 30, 31, 46, 32, 48, 49, 50, 51, 52, 53, 32, 54, 55 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 14, top 17, bottom 15, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 13, top 15, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 14, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 11, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 12, bottom 23, below 39, 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 }, conformers { { x { { -27535, 10, -4 }, { -7453, 10, -4 }, { 21851, 10, -4 }, { -11148, 10, -4 }, { 16792, 10, -4 }, { -26218, 10, -4 }, { 28087, 10, -4 }, { -25829, 10, -4 }, { -39476, 10, -4 }, { -3356, 10, -4 }, { 9463, 10, -4 }, { -15461, 10, -4 }, { -15145, 10, -4 }, { 10063, 10, -4 }, { -1535, 10, -4 }, { -3807, 10, -4 }, { 23382, 10, -4 }, { -25543, 10, -4 }, { 173, 10, -2 }, { -14618, 10, -4 }, { 28867, 10, -4 }, { 25828, 10, -4 }, { -23212, 10, -4 }, { 33533, 10, -4 }, { -17775, 10, -4 }, { 37368, 10, -4 }, { 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5704, 10, -4 }, { -3254, 10, -4 }, { -8305, 10, -4 }, { 29159, 10, -4 }, { -15114, 10, -4 }, { 133, 10, -3 }, { -16301, 10, -4 }, { 23137, 10, -4 }, { 2528, 10, -4 }, { -29777, 10, -4 }, { -1166, 10, -3 }, { -20477, 10, -4 }, { 3083, 10, -3 }, { 2433, 10, -3 }, { 21082, 10, -4 }, { 18899, 10, -4 }, { 3335, 10, -4 }, { 8681, 10, -4 }, { 10381, 10, -4 }, { 3939, 10, -3 }, { 29743, 10, -4 }, { 2588, 10, -3 }, { 7146, 10, -4 }, { 30687, 10, -4 }, { 33697, 10, -4 }, { 8023, 10, -4 }, { -23174, 10, -4 }, { 27746, 10, -4 }, { 28678, 10, -4 }, { 24767, 10, -4 }, { 5299, 10, -4 }, { -8371, 10, -4 }, { 5499, 10, -4 }, { -14873, 10, -4 }, { -30589, 10, -4 }, { -22209, 10, -4 }, { -2739, 10, -3 }, { -43755, 10, -4 } }, z { { 18061, 10, -4 }, { 23526, 10, -4 }, { -21224, 10, -4 }, { 22999, 10, -4 }, { 23935, 10, -4 }, { -22214, 10, -4 }, { 12062, 10, -4 }, { -2006, 10, -4 }, { -8177, 10, -4 }, { 2138, 10, -4 }, { -894, 10, -4 }, { -2698, 10, -4 }, { 11443, 10, -4 }, { 13273, 10, -4 }, { -9415, 10, -4 }, { 19973, 10, -4 }, { -7784, 10, -4 }, { -11986, 10, -4 }, { 13931, 10, -4 }, { 10844, 10, -4 }, { -7875, 10, -4 }, { 2512, 10, -4 }, { -12259, 10, -4 }, { -946, 10, -4 }, { -67, 10, -4 }, { -18184, 10, -4 }, { 2392, 10, -4 }, { -7115, 10, -4 }, { -17842, 10, -4 }, { -111, 10, -4 }, { -18273, 10, -4 }, { -8016, 10, -4 }, { -44, 10, -4 }, { -1754, 10, -4 }, { 1931, 10, -3 }, { -18992, 10, -4 }, { -11912, 10, -4 }, { 29613, 10, -4 }, { -22203, 10, -4 }, { -361, 10, -4 }, { -6762, 10, -4 }, { 9158, 10, -4 }, { 27141, 10, -4 }, { 29639, 10, -4 }, { -20817, 10, -4 }, { -26288, 10, -4 }, { 22179, 10, -4 }, { 1695, 10, -4 }, { -16072, 10, -4 }, { -5758, 10, -4 }, { -28198, 10, -4 }, { -1689, 10, -3 }, { -15892, 10, -4 }, { -26353, 10, -4 }, { -8181, 10, -4 }, { 17902, 10, -4 }, { 354, 10, -3 }, { 237, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385D9E900000001" }, { 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 { 1118737, 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 { 8645, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 13552043105389452538", "10863032 1 18113057138413662153", "11578080 2 18200031896721242465", "11640471 11 10809630371725872756", "12156800 1 12703603235629597934", "12363563 72 16845572006660129796", "12422481 6 16893105848723753001", "12553582 1 18265911163640209326", "12592029 89 18265052423668573253", "12788726 201 17846224310505272680", "13761468 95 14500091891181064661", "14341114 328 9582937108382846341", "15219462 58 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10, -2 }, { 364, 10, -2 }, { 226, 10, -2 }, { 64, 10, -2 }, { 168, 10, -2 }, { 52, 10, -2 }, { 24, 10, -2 }, { -453, 10, -2 }, { -4, 10, -2 }, { 17, 10, -2 }, { 14, 10, -2 }, { -4, 10, -1 }, { -36, 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 { 1324702, 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 { 3166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 4, 2, 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 -0.68", "10 -0.8", "13 0.42", "14 0.06", "16 0.28", "17 0.42", "18 0.33", "19 0.42", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.09", "23 0.49", "25 0.03", "26 -0.15", "27 0.08", "28 0.27", "29 0.27", "3 -0.68", "30 0.62", "31 -0.15", "32 -0.15", "4 -0.53", "43 0.4", "44 0.4", "45 0.4", "46 0.15", "47 0.45", "5 -0.57", "54 0.15", "55 0.15", "56 0.45", "57 0.37", "58 0.37", "6 -0.57", "7 -0.53", "8 -0.57", "9 -0.81" } }, { 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 { 28, 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 { "17", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "6 11 12 13 14 15 16 rings", "6 11 14 17 19 21 22 rings", "6 12 13 18 20 23 25 rings", "6 21 22 26 27 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 108 } } }