PC-Compounds ::= { { id { id cid 59931814 }, 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 }, element { s, s, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 17, 21, 24, 30, 36, 67, 36, 17, 18, 20, 24, 27, 31, 8, 9, 10, 11, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 45, 46, 14, 15, 14, 16, 47, 17, 48, 19, 49, 21, 23, 22, 50, 26, 51, 52, 25, 24, 53, 28, 54, 29, 55, 56, 57, 58, 30, 32, 29, 59, 60, 33, 36, 61, 62, 34, 63, 35, 64, 35, 65, 66 }, order { single, single, single, 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, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 9, lbottom 14, right 16, rtop 19, rbottom 49, parity same, type planar }, planar { left 15, ltop 12, lbottom 48, right 17, rtop 1, rbottom 5, parity any, type planar }, planar { left 19, ltop 16, lbottom 50, right 22, rtop 53, rbottom 24, parity opposite, type planar } }, 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 }, conformers { { x { { 3907, 10, -3 }, { -47023, 10, -4 }, { -49641, 10, -4 }, { -55258, 10, -4 }, { 61954, 10, -4 }, { -5186, 10, -3 }, { 12116, 10, -4 }, { 26998, 10, -4 }, { 3169, 10, -4 }, { 8453, 10, -4 }, { 9881, 10, -4 }, { 29583, 10, -4 }, { 5935, 10, -4 }, { 19755, 10, -4 }, { 43228, 10, -4 }, { -3881, 10, -4 }, { 48928, 10, -4 }, { 64366, 10, -4 }, { -17729, 10, -4 }, { 72461, 10, -4 }, { 53234, 10, -4 }, { -27451, 10, -4 }, { 76175, 10, -4 }, { -41711, 10, -4 }, { 53709, 10, -4 }, { 80751, 10, -4 }, { -6428, 10, -3 }, { 76751, 10, -4 }, { 65605, 10, -4 }, { -6361, 10, -3 }, { -50084, 10, -4 }, { -76639, 10, -4 }, { -75244, 10, -4 }, { -88268, 10, -4 }, { -87568, 10, -4 }, { -51876, 10, -4 }, { 33121, 10, -4 }, { 30372, 10, -4 }, { -7141, 10, -4 }, { 4944, 10, -4 }, { -2083, 10, -4 }, { 14481, 10, -4 }, { 10088, 10, -4 }, { -533, 10, -4 }, { 12208, 10, -4 }, { 16251, 10, -4 }, { 21091, 10, -4 }, { 489, 10, -2 }, { -157, 10, -3 }, { -2054, 10, -3 }, { 68094, 10, -4 }, { 78835, 10, -4 }, { -24813, 10, -4 }, { 85066, 10, -4 }, { 45098, 10, -4 }, { 88522, 10, -4 }, { 74555, 10, -4 }, { 85663, 10, -4 }, { 85962, 10, -4 }, { 66255, 10, -4 }, { -57431, 10, -4 }, { -40279, 10, -4 }, { -77513, 10, -4 }, { -74783, 10, -4 }, { -97971, 10, -4 }, { -96746, 10, -4 }, { -50979, 10, -4 } }, y { { 7955, 10, -4 }, { -9421, 10, -4 }, { 38694, 10, -4 }, { 33387, 10, -4 }, { 943, 10, -4 }, { 6418, 10, -4 }, { -37009, 10, -4 }, { -32831, 10, -4 }, { -2606, 10, -3 }, { -39163, 10, -4 }, { -50303, 10, -4 }, { -18357, 10, -4 }, { -12293, 10, -4 }, { -9184, 10, -4 }, { -14839, 10, -4 }, { -3345, 10, -4 }, { -3462, 10, -4 }, { 13562, 10, -4 }, { -6021, 10, -4 }, { -5801, 10, -4 }, { 18911, 10, -4 }, { 303, 10, -3 }, { 20916, 10, -4 }, { 9, 10, -2 }, { 31254, 10, -4 }, { -14371, 10, -4 }, { 2818, 10, -4 }, { 33369, 10, -4 }, { 38495, 10, -4 }, { -6081, 10, -4 }, { 15591, 10, -4 }, { 7253, 10, -4 }, { -10902, 10, -4 }, { 2471, 10, -4 }, { -6461, 10, -4 }, { 29937, 10, -4 }, { -39431, 10, -4 }, { -34371, 10, -4 }, { -29401, 10, -4 }, { -25698, 10, -4 }, { -41988, 10, -4 }, { -47198, 10, -4 }, { -302, 10, -2 }, { -53609, 10, -4 }, { -49335, 10, -4 }, { -58228, 10, -4 }, { 62, 10, -3 }, { -22178, 10, -4 }, { 6487, 10, -4 }, { -15583, 10, -4 }, { -12255, 10, -4 }, { 1185, 10, -4 }, { 12722, 10, -4 }, { 17289, 10, -4 }, { 35263, 10, -4 }, { -19674, 10, -4 }, { -21838, 10, -4 }, { -8325, 10, -4 }, { 39131, 10, -4 }, { 48183, 10, -4 }, { 13288, 10, -4 }, { 14458, 10, -4 }, { 14222, 10, -4 }, { -17853, 10, -4 }, { 5767, 10, -4 }, { -10042, 10, -4 }, { 47987, 10, -4 } }, z { { 6937, 10, -4 }, { 14187, 10, -4 }, { -21613, 10, -4 }, { -247, 10, -4 }, { -507, 10, -3 }, { -4647, 10, -4 }, { -132, 10, -3 }, { 4, 10, -3 }, { 4967, 10, -4 }, { -16163, 10, -4 }, { 611, 10, -3 }, { -3497, 10, -4 }, { -622, 10, -4 }, { -3861, 10, -4 }, { -6597, 10, -4 }, { -2518, 10, -4 }, { -2663, 10, -4 }, { 695, 10, -4 }, { 562, 10, -4 }, { -12446, 10, -4 }, { 7562, 10, -4 }, { -1387, 10, -4 }, { 269, 10, -4 }, { 1637, 10, -4 }, { 13894, 10, -4 }, { -3072, 10, -4 }, { 74, 10, -4 }, { 662, 10, -3 }, { 1338, 10, -3 }, { 10723, 10, -4 }, { -1571, 10, -3 }, { -4842, 10, -4 }, { 16884, 10, -4 }, { 1273, 10, -4 }, { 1196, 10, -3 }, { -11498, 10, -4 }, { -625, 10, -3 }, { 10383, 10, -4 }, { 3609, 10, -4 }, { 15809, 10, -4 }, { -17227, 10, -4 }, { -20549, 10, -4 }, { -22229, 10, -4 }, { 5274, 10, -4 }, { 16774, 10, -4 }, { 2025, 10, -4 }, { -8352, 10, -4 }, { -12247, 10, -4 }, { -6566, 10, -4 }, { 4755, 10, -4 }, { -20164, 10, -4 }, { -17979, 10, -4 }, { -555, 10, -3 }, { -4778, 10, -4 }, { 1914, 10, -3 }, { -8667, 10, -4 }, { 2008, 10, -4 }, { 462, 10, -3 }, { 6327, 10, -4 }, { 18255, 10, -4 }, { -23512, 10, -4 }, { -20413, 10, -4 }, { -13113, 10, -4 }, { 25205, 10, -4 }, { -2349, 10, -4 }, { 16557, 10, -4 }, { -18771, 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 "03927CA600000001" }, { 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 { 1181011, 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 { 5094, 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 { "10 15 18260265278378520323", "10369192 42 18336260227877004685", "10625338 131 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"5109719 28 18411985771198649873", "6695519 79 18266764483205824819", "6697151 62 17469295077490567063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72686, 10, -2 }, { 2914, 10, -2 }, { 523, 10, -2 }, { 136, 10, -2 }, { 1658, 10, -2 }, { 136, 10, -2 }, { -13, 10, -2 }, { -2126, 10, -2 }, { 396, 10, -2 }, { -625, 10, -2 }, { -28, 10, -2 }, { 137, 10, -2 }, { -52, 10, -2 }, { 55, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 155441, 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 { 4059, 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, 17, 24, 3, 15, 16, 14, 9, 7, 11, 22, 19, 8, 2, 10, 21, 13, 18, 4, 12, 5, 20, 23, 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 { "46", "1 -0.2", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.2", "18 0.1", "19 -0.15", "2 -0.08", "20 0.37", "21 0.1", "22 -0.11", "23 -0.15", "24 0.33", "25 -0.15", "27 0.33", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.04", "31 0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.66", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 -0.18", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.5", "8 0.14", "9 0.14" } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 36 anion", "3 7 10 11 hydrophobe", "5 1 5 17 18 21 rings", "5 2 6 24 27 30 rings", "6 18 21 23 25 28 29 rings", "6 27 30 32 33 34 35 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 2, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }