PC-Compounds ::= { { id { id cid 70581707 }, 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 }, element { f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26 }, aid2 { 18, 10, 49, 14, 51, 20, 27, 7, 10, 12, 17, 8, 11, 28, 9, 16, 29, 14, 15, 30, 13, 20, 13, 31, 32, 14, 33, 34, 21, 35, 36, 19, 22, 23, 18, 37, 38, 39, 40, 41, 19, 42, 24, 25, 43, 44, 45, 46, 47, 48, 26, 50, 27, 52, 53, 54, 55, 27, 56 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 6, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 19, bottom 22, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 19, below 42, 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 }, conformers { { x { { 14007, 10, -4 }, { -29668, 10, -4 }, { 11675, 10, -4 }, { -52085, 10, -4 }, { 58489, 10, -4 }, { -19508, 10, -4 }, { -12144, 10, -4 }, { 812, 10, -4 }, { 9145, 10, -4 }, { -32434, 10, -4 }, { -23058, 10, -4 }, { -10482, 10, -4 }, { -35743, 10, -4 }, { 4546, 10, -4 }, { 24641, 10, -4 }, { 8744, 10, -4 }, { -2303, 10, -3 }, { 19883, 10, -4 }, { 28872, 10, -4 }, { -43393, 10, -4 }, { -48162, 10, -4 }, { 28207, 10, -4 }, { 32657, 10, -4 }, { 39695, 10, -4 }, { -43212, 10, -4 }, { 43424, 10, -4 }, { 48124, 10, -4 }, { -9362, 10, -4 }, { -2062, 10, -4 }, { 6531, 10, -4 }, { -24432, 10, -4 }, { -20641, 10, -4 }, { -13283, 10, -4 }, { -11884, 10, -4 }, { -37069, 10, -4 }, { 6679, 10, -4 }, { 12962, 10, -4 }, { 2006, 10, -4 }, { -29345, 10, -4 }, { -14154, 10, -4 }, { -2838, 10, -3 }, { 25849, 10, -4 }, { -47778, 10, -4 }, { -57297, 10, -4 }, { -49058, 10, -4 }, { 2304, 10, -3 }, { 38952, 10, -4 }, { 2568, 10, -3 }, { -37317, 10, -4 }, { 29608, 10, -4 }, { 8726, 10, -4 }, { 42425, 10, -4 }, { -33586, 10, -4 }, { -4568, 10, -3 }, { -50818, 10, -4 }, { 4895, 10, -3 } }, y { { -15683, 10, -4 }, { 4855, 10, -4 }, { 24276, 10, -4 }, { 8416, 10, -4 }, { 8698, 10, -4 }, { 3611, 10, -4 }, { -9508, 10, -4 }, { -11676, 10, -4 }, { 1691, 10, -4 }, { 176, 10, -3 }, { -20151, 10, -4 }, { 15492, 10, -4 }, { -13443, 10, -4 }, { 11976, 10, -4 }, { -99, 10, -3 }, { -23607, 10, -4 }, { 4828, 10, -4 }, { -196, 10, -2 }, { -8592, 10, -4 }, { 11363, 10, -4 }, { -17431, 10, -4 }, { -9026, 10, -4 }, { 11828, 10, -4 }, { -532, 10, -3 }, { 24766, 10, -4 }, { 15161, 10, -4 }, { 6307, 10, -4 }, { -9316, 10, -4 }, { -14664, 10, -4 }, { 6277, 10, -4 }, { -23054, 10, -4 }, { -29258, 10, -4 }, { 19735, 10, -4 }, { 23817, 10, -4 }, { -17354, 10, -4 }, { 7889, 10, -4 }, { -29568, 10, -4 }, { -30498, 10, -4 }, { -3339, 10, -4 }, { 4954, 10, -4 }, { 14178, 10, -4 }, { -28501, 10, -4 }, { -14235, 10, -4 }, { -13677, 10, -4 }, { -28362, 10, -4 }, { -18573, 10, -4 }, { -11244, 10, -4 }, { -3342, 10, -4 }, { 211, 10, -3 }, { 18543, 10, -4 }, { 29978, 10, -4 }, { -10835, 10, -4 }, { 29719, 10, -4 }, { 23753, 10, -4 }, { 31158, 10, -4 }, { 24272, 10, -4 } }, z { { 19267, 10, -4 }, { 19078, 10, -4 }, { 708, 10, -4 }, { -6492, 10, -4 }, { 12391, 10, -4 }, { -317, 10, -3 }, { 201, 10, -4 }, { -788, 10, -3 }, { -9178, 10, -4 }, { 5356, 10, -4 }, { -1207, 10, -4 }, { 742, 10, -4 }, { 461, 10, -3 }, { 1668, 10, -4 }, { -9954, 10, -4 }, { -2014, 10, -4 }, { -18252, 10, -4 }, { 7564, 10, -4 }, { 2537, 10, -4 }, { 1699, 10, -4 }, { -3289, 10, -4 }, { -22744, 10, -4 }, { -11724, 10, -4 }, { 979, 10, -3 }, { 854, 10, -3 }, { -4533, 10, -4 }, { 6289, 10, -4 }, { 10857, 10, -4 }, { -18058, 10, -4 }, { -18824, 10, -4 }, { -11685, 10, -4 }, { 4372, 10, -4 }, { 1045, 10, -3 }, { -6288, 10, -4 }, { 14793, 10, -4 }, { 11614, 10, -4 }, { -10171, 10, -4 }, { 32, 10, -2 }, { -21826, 10, -4 }, { -24618, 10, -4 }, { -20278, 10, -4 }, { 9887, 10, -4 }, { -13739, 10, -4 }, { 1427, 10, -4 }, { -3419, 10, -4 }, { -23645, 10, -4 }, { -23188, 10, -4 }, { -3179, 10, -3 }, { 24426, 10, -4 }, { -19732, 10, -4 }, { 8012, 10, -4 }, { 18729, 10, -4 }, { 7248, 10, -4 }, { 19133, 10, -4 }, { 3936, 10, -4 }, { -6493, 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 "0434FDCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1110816, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50873, 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 { "10498660 4 18272377446824984857", "10863032 1 18334865991456690955", "11132069 177 18410581677464356150", "11578080 2 17241873299090900238", "12107183 9 17904197027636814523", "12236239 1 18187362156025806182", "12403814 3 17748543740885878805", "12422481 6 17822845373578775884", "12507557 5 18410853291581367881", "12553582 1 18336001791173480085", "12596599 1 18200894901626668163", "12633257 1 16732707159627993562", 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113902, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.34", "10 0.34", "14 0.28", "15 0.28", "18 0.48", "19 -0.28", "2 -0.68", "20 0.45", "23 -0.29", "24 -0.14", "25 0.06", "26 -0.14", "27 0.54", "3 -0.68", "4 -0.57", "49 0.4", "5 -0.57", "50 0.15", "51 0.4", "52 0.15", "56 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 6 7 10 11 13 rings", "6 15 19 23 24 26 27 rings", "6 6 7 8 9 12 14 rings", "6 8 9 15 16 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }