PC-Compounds ::= { { id { id cid 54718784 }, 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 { 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 12, 14, 18, 46, 15, 27, 30, 28, 47, 9, 12, 14, 14, 15, 35, 10, 31, 32, 11, 33, 34, 16, 17, 13, 15, 18, 19, 36, 20, 37, 21, 22, 38, 22, 39, 24, 40, 41, 24, 25, 26, 42, 27, 43, 29, 44, 28, 29, 45, 48, 49, 50 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 15, right 18, rtop 3, rbottom 21, parity same, type planar }, planar { left 21, ltop 18, lbottom 40, right 24, rtop 42, rbottom 23, 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 }, conformers { { x { { 19095, 10, -4 }, { 30187, 10, -4 }, { -4747, 10, -4 }, { -14091, 10, -4 }, { -6716, 10, -3 }, { -86503, 10, -4 }, { 25086, 10, -4 }, { 8261, 10, -4 }, { 39163, 10, -4 }, { 45902, 10, -4 }, { 60531, 10, -4 }, { 15935, 10, -4 }, { 1722, 10, -4 }, { 21875, 10, -4 }, { -2393, 10, -4 }, { 70136, 10, -4 }, { 64449, 10, -4 }, { -7807, 10, -4 }, { 83659, 10, -4 }, { 77972, 10, -4 }, { -21909, 10, -4 }, { 87577, 10, -4 }, { -46207, 10, -4 }, { -31915, 10, -4 }, { -50026, 10, -4 }, { -55914, 10, -4 }, { -63554, 10, -4 }, { -7326, 10, -3 }, { -69441, 10, -4 }, { -56623, 10, -4 }, { 44384, 10, -4 }, { 40055, 10, -4 }, { 44837, 10, -4 }, { 40722, 10, -4 }, { 5866, 10, -4 }, { 67203, 10, -4 }, { 57056, 10, -4 }, { 91138, 10, -4 }, { 81024, 10, -4 }, { -25904, 10, -4 }, { 98105, 10, -4 }, { -29733, 10, -4 }, { -4236, 10, -3 }, { -53116, 10, -4 }, { -76899, 10, -4 }, { 4708, 10, -4 }, { -91734, 10, -4 }, { -50807, 10, -4 }, { -50347, 10, -4 }, { -6131, 10, -3 } }, y { { -16223, 10, -4 }, { 29098, 10, -4 }, { -22896, 10, -4 }, { 17811, 10, -4 }, { 1719, 10, -3 }, { -18, 10, -2 }, { 6272, 10, -4 }, { 22943, 10, -4 }, { 2545, 10, -4 }, { 1462, 10, -4 }, { -2123, 10, -4 }, { -434, 10, -3 }, { -52, 10, -4 }, { 2001, 10, -3 }, { 14166, 10, -4 }, { 7952, 10, -4 }, { -15511, 10, -4 }, { -943, 10, -3 }, { 464, 10, -3 }, { -18821, 10, -4 }, { -6119, 10, -4 }, { -8747, 10, -4 }, { -11533, 10, -4 }, { -15027, 10, -4 }, { 1305, 10, -4 }, { -2106, 10, -3 }, { 4618, 10, -4 }, { -4908, 10, -4 }, { -17749, 10, -4 }, { 26328, 10, -4 }, { 10014, 10, -4 }, { -6976, 10, -4 }, { 10919, 10, -4 }, { -5994, 10, -4 }, { 32822, 10, -4 }, { 18416, 10, -4 }, { -23447, 10, -4 }, { 12483, 10, -4 }, { -29245, 10, -4 }, { 3531, 10, -4 }, { -11327, 10, -4 }, { -25647, 10, -4 }, { 8409, 10, -4 }, { -3111, 10, -3 }, { -25267, 10, -4 }, { -24453, 10, -4 }, { -9613, 10, -4 }, { 2309, 10, -3 }, { 28296, 10, -4 }, { 35847, 10, -4 } }, z { { -4536, 10, -4 }, { -6895, 10, -4 }, { -2705, 10, -4 }, { -3505, 10, -4 }, { 8326, 10, -4 }, { 2164, 10, -4 }, { -6053, 10, -4 }, { -5234, 10, -4 }, { -7034, 10, -4 }, { 6623, 10, -4 }, { 5698, 10, -4 }, { -4876, 10, -4 }, { -3999, 10, -4 }, { -6136, 10, -4 }, { -42, 10, -2 }, { 4796, 10, -4 }, { 5741, 10, -4 }, { -2971, 10, -4 }, { 3936, 10, -4 }, { 4882, 10, -4 }, { -2057, 10, -4 }, { 3979, 10, -4 }, { -173, 10, -4 }, { -1011, 10, -4 }, { 3719, 10, -4 }, { -3266, 10, -4 }, { 4516, 10, -4 }, { 1424, 10, -4 }, { -2466, 10, -4 }, { 11313, 10, -4 }, { -13144, 10, -4 }, { -12411, 10, -4 }, { 121, 10, -2 }, { 12798, 10, -4 }, { -5341, 10, -4 }, { 4733, 10, -4 }, { 6419, 10, -4 }, { 3228, 10, -4 }, { 491, 10, -3 }, { -414, 10, -3 }, { 3306, 10, -4 }, { -135, 10, -4 }, { 6525, 10, -4 }, { -6329, 10, -4 }, { -4906, 10, -4 }, { -3954, 10, -4 }, { -327, 10, -4 }, { 20013, 10, -4 }, { 2552, 10, -4 }, { 14028, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F14000000001" }, { 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 { 1066877, 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 { 50748, 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 { "10 15 17561361803320644120", "10050765 1 18122060897531792642", "10076449 9 17312820472764096526", "100830 39 18411980218149444361", "10299344 5 18334575750594147554", "11456790 92 18341343257933153017", "11973863 73 17386839526847787616", "12104220 1 18343299228815928185", "12107183 9 18410011061026089822", "12133447 93 18200046049107623980", "12144603 126 18336831987594307716", "12592606 108 18335136526861899187", "13248334 5 18045784744099480788", "13673619 4 17167574999493311924", "13885169 127 18413670197094795211", "14150022 121 17703794678049960249", "14251764 18 18408605876760259550", "14347424 109 18341889732392143152", "14394314 77 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57221, 10, -2 }, { 2748, 10, -2 }, { 254, 10, -2 }, { 84, 10, -2 }, { 974, 10, -2 }, { 98, 10, -2 }, { 5, 10, -2 }, { -639, 10, -2 }, { 783, 10, -2 }, { -132, 10, -2 }, { -8, 10, -2 }, { 8, 10, -2 }, { 21, 10, -2 }, { -183, 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 { 123636, 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 { 3097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 12, 23, 8, 15, 19, 7, 10, 3, 21, 5, 20, 9, 11, 14, 13, 6, 18, 22, 16, 2, 4 } } } } }, 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 { "43", "1 -0.57", "10 0.14", "11 -0.14", "12 0.62", "13 0.03", "14 0.69", "15 0.62", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.03", "24 -0.18", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.53", "30 0.28", "35 0.37", "36 0.15", "37 0.15", "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 0.45", "47 0.45", "5 -0.36", "6 -0.53", "7 -0.42", "8 -0.49", "9 0.3" } }, { 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 { 64, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "6 11 16 17 19 20 22 rings", "6 23 25 26 27 28 29 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 63 } } }