PC-Compounds ::= { { id { id cid 741762 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25 }, aid2 { 13, 14, 26, 45, 26, 6, 10, 11, 16, 17, 13, 14, 15, 9, 13, 20, 14, 21, 23, 27, 28, 24, 29, 30, 15, 18, 19, 31, 18, 32, 19, 33, 34, 35, 22, 36, 25, 37, 25, 26, 38, 39, 40, 41, 42, 43, 44 }, order { double, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 13, lbottom 14, right 15, rtop 31, rbottom 12, 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 }, conformers { { x { { -23737, 10, -4 }, { -121, 10, -4 }, { -7081, 10, -3 }, { -72638, 10, -4 }, { 55564, 10, -4 }, { 42707, 10, -4 }, { -7544, 10, -4 }, { -30357, 10, -4 }, { -2341, 10, -3 }, { 57852, 10, -4 }, { 66628, 10, -4 }, { 17471, 10, -4 }, { -20979, 10, -4 }, { -8894, 10, -4 }, { 4017, 10, -4 }, { 36436, 10, -4 }, { 36262, 10, -4 }, { 2372, 10, -3 }, { 23545, 10, -4 }, { -44164, 10, -4 }, { -30019, 10, -4 }, { -50991, 10, -4 }, { 55446, 10, -4 }, { 73549, 10, -4 }, { -43993, 10, -4 }, { -6554, 10, -3 }, { 51428, 10, -4 }, { 68168, 10, -4 }, { 63352, 10, -4 }, { 7389, 10, -3 }, { 4036, 10, -4 }, { 41356, 10, -4 }, { 40951, 10, -4 }, { 18942, 10, -4 }, { 18611, 10, -4 }, { -49188, 10, -4 }, { -24669, 10, -4 }, { 45096, 10, -4 }, { 61999, 10, -4 }, { 57385, 10, -4 }, { 66724, 10, -4 }, { 77287, 10, -4 }, { 82053, 10, -4 }, { -49372, 10, -4 }, { -80619, 10, -4 } }, y { { 29066, 10, -4 }, { -122, 10, -2 }, { 666, 10, -3 }, { -15996, 10, -4 }, { -5683, 10, -4 }, { 114, 10, -4 }, { 10942, 10, -4 }, { 5944, 10, -4 }, { -6197, 10, -4 }, { -18431, 10, -4 }, { 965, 10, -4 }, { 11492, 10, -4 }, { 1727, 10, -3 }, { -3847, 10, -4 }, { 1756, 10, -3 }, { 3238, 10, -4 }, { 2724, 10, -4 }, { 8971, 10, -4 }, { 8457, 10, -4 }, { 639, 10, -3 }, { -18327, 10, -4 }, { -5807, 10, -4 }, { -29784, 10, -4 }, { 10402, 10, -4 }, { -18035, 10, -4 }, { -5889, 10, -4 }, { -19732, 10, -4 }, { -18999, 10, -4 }, { 6533, 10, -4 }, { -6428, 10, -4 }, { 28437, 10, -4 }, { 137, 10, -3 }, { 252, 10, -4 }, { 11383, 10, -4 }, { 10423, 10, -4 }, { 15999, 10, -4 }, { -27755, 10, -4 }, { -29816, 10, -4 }, { -2899, 10, -3 }, { -39416, 10, -4 }, { 18225, 10, -4 }, { 5066, 10, -4 }, { 15263, 10, -4 }, { -27489, 10, -4 }, { 65, 10, -2 } }, z { { -125, 10, -4 }, { 65, 10, -4 }, { -27, 10, -4 }, { 53, 10, -4 }, { 6, 10, -3 }, { 29, 10, -4 }, { -39, 10, -4 }, { -21, 10, -4 }, { 31, 10, -4 }, { 6567, 10, -4 }, { -6535, 10, -4 }, { -29, 10, -4 }, { -67, 10, -4 }, { 21, 10, -4 }, { -61, 10, -4 }, { 12091, 10, -4 }, { -12063, 10, -4 }, { 12061, 10, -4 }, { -12092, 10, -4 }, { -29, 10, -4 }, { 81, 10, -4 }, { 23, 10, -4 }, { -3197, 10, -4 }, { 3111, 10, -4 }, { 78, 10, -4 }, { 15, 10, -4 }, { 15351, 10, -4 }, { 10246, 10, -4 }, { -15389, 10, -4 }, { -10127, 10, -4 }, { -91, 10, -4 }, { 21601, 10, -4 }, { -21553, 10, -4 }, { 21518, 10, -4 }, { -21573, 10, -4 }, { -73, 10, -4 }, { 121, 10, -4 }, { -6775, 10, -4 }, { -11934, 10, -4 }, { 1628, 10, -4 }, { 6595, 10, -4 }, { 11912, 10, -4 }, { -1774, 10, -4 }, { 116, 10, -4 }, { -25, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000B518200000001" }, { 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 { 943793, 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 { 45817, 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 { "10595046 47 18335424561039602476", "11315181 36 18060143167429159649", "11524674 6 16774076284834491671", "117089 54 16911738238111394838", "11963148 33 18410849997305607127", "12107183 9 17759519968187738392", "12166972 35 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14 18339073899475840673", "29717793 49 17822014203017803452", "3004659 81 18040995176093528253", "335352 9 18410290333575972061", "350125 39 18411418392912289441", "3633792 109 17530679909672537997", "4073 2 18115591598842028514", "4325135 7 18334577971583019076", "4340502 62 14836130983182174949", "46194498 28 17095243640066386430", "465052 167 18337960085907142567", "5104073 3 18131064884488360336", "559249 180 18409165485730290845", "59755656 215 18410293592739159983", "6138700 20 18409167714892417347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50661, 10, -2 }, { 1927, 10, -2 }, { 229, 10, -2 }, { 88, 10, -2 }, { 12, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 72, 10, -1 }, { -3, 10, -2 }, { 51, 10, -2 }, { 1, 10, -2 }, { 99, 10, -2 }, { -1, 10, -1 }, { 4, 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 { 1105643, 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 { 2766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "33", "1 -0.57", "10 0.37", "11 0.37", "12 0.03", "13 0.47", "14 0.47", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "25 -0.15", "26 0.63", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "44 0.15", "45 0.5", "5 -0.84", "6 0.1", "7 0.03", "8 0.09", "9 0.09" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 26 anion", "5 7 8 9 13 14 rings", "6 6 12 16 17 18 19 rings", "6 8 9 20 21 22 25 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }