PC-Compounds ::= { { id { id cid 5288783 }, 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, 68, 69, 70 }, element { 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 20, 60, 27, 69, 28, 70, 5, 6, 9, 12, 7, 10, 31, 8, 11, 32, 8, 33, 34, 35, 36, 13, 37, 38, 15, 16, 39, 14, 17, 40, 41, 42, 14, 43, 44, 45, 46, 47, 48, 49, 19, 50, 23, 51, 20, 21, 22, 52, 20, 53, 54, 22, 55, 56, 57, 58, 24, 59, 25, 26, 27, 61, 62, 28, 30, 29, 63, 29, 64, 65, 66, 67, 68 }, order { 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, single, single, single, single, double, 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 4, above 5, top 9, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 16, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 18, bottom 19, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 29, bottom 25, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 29, bottom 26, below 64, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 6, lbottom 14, right 17, rtop 51, rbottom 23, parity opposite, type planar }, planar { left 16, ltop 10, lbottom 50, right 19, rtop 53, rbottom 20, parity opposite, type planar }, planar { left 23, ltop 17, lbottom 59, right 24, rtop 25, rbottom 26, parity same, 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, 68, 69, 70 }, conformers { { x { { -77386, 10, -4 }, { 81896, 10, -4 }, { 44763, 10, -4 }, { -9595, 10, -4 }, { -23718, 10, -4 }, { -1306, 10, -4 }, { -21489, 10, -4 }, { -6517, 10, -4 }, { -7719, 10, -4 }, { -34655, 10, -4 }, { 13323, 10, -4 }, { -5662, 10, -4 }, { 7137, 10, -4 }, { 16004, 10, -4 }, { -36441, 10, -4 }, { -477, 10, -2 }, { 23173, 10, -4 }, { -66907, 10, -4 }, { -54278, 10, -4 }, { -67291, 10, -4 }, { -6205, 10, -3 }, { -76603, 10, -4 }, { 37089, 10, -4 }, { 4696, 10, -3 }, { 61353, 10, -4 }, { 44586, 10, -4 }, { 68022, 10, -4 }, { 51526, 10, -4 }, { 66281, 10, -4 }, { 37202, 10, -4 }, { -26798, 10, -4 }, { -4379, 10, -4 }, { -27636, 10, -4 }, { -24073, 10, -4 }, { -1642, 10, -4 }, { -499, 10, -3 }, { -1278, 10, -3 }, { -11863, 10, -4 }, { -31953, 10, -4 }, { 5042, 10, -4 }, { -7995, 10, -4 }, { -10902, 10, -4 }, { 8067, 10, -4 }, { 10871, 10, -4 }, { 13785, 10, -4 }, { 26264, 10, -4 }, { -36087, 10, -4 }, { -29062, 10, -4 }, { -46181, 10, -4 }, { -51852, 10, -4 }, { 20176, 10, -4 }, { -64441, 10, -4 }, { -50176, 10, -4 }, { -70433, 10, -4 }, { -59166, 10, -4 }, { -56284, 10, -4 }, { -83488, 10, -4 }, { -80611, 10, -4 }, { 4011, 10, -3 }, { -77817, 10, -4 }, { 62292, 10, -4 }, { 66875, 10, -4 }, { 63787, 10, -4 }, { 5084, 10, -3 }, { 70752, 10, -4 }, { 7194, 10, -3 }, { 35777, 10, -4 }, { 32755, 10, -4 }, { 82678, 10, -4 }, { 49253, 10, -4 } }, y { { -5336, 10, -4 }, { -1153, 10, -4 }, { -20281, 10, -4 }, { 16211, 10, -4 }, { 11049, 10, -4 }, { 8933, 10, -4 }, { -389, 10, -3 }, { -5437, 10, -4 }, { 31413, 10, -4 }, { 13264, 10, -4 }, { 12273, 10, -4 }, { 1215, 10, -3 }, { 35417, 10, -4 }, { 27153, 10, -4 }, { 28188, 10, -4 }, { 7332, 10, -4 }, { 3329, 10, -4 }, { -23108, 10, -4 }, { -2408, 10, -4 }, { -8275, 10, -4 }, { -2815, 10, -3 }, { -29081, 10, -4 }, { 6981, 10, -4 }, { -1973, 10, -4 }, { 2248, 10, -4 }, { -16373, 10, -4 }, { -4356, 10, -4 }, { -23548, 10, -4 }, { -19578, 10, -4 }, { -22995, 10, -4 }, { 15935, 10, -4 }, { 1274, 10, -3 }, { -6908, 10, -4 }, { -10462, 10, -4 }, { -11275, 10, -4 }, { -10749, 10, -4 }, { 37246, 10, -4 }, { 34601, 10, -4 }, { 8369, 10, -4 }, { 13421, 10, -4 }, { 1677, 10, -4 }, { 18241, 10, -4 }, { 46041, 10, -4 }, { 34412, 10, -4 }, { 30213, 10, -4 }, { 30316, 10, -4 }, { 34275, 10, -4 }, { 318, 10, -2 }, { 30062, 10, -4 }, { 11328, 10, -4 }, { -6986, 10, -4 }, { -28801, 10, -4 }, { -639, 10, -3 }, { -3237, 10, -4 }, { -21013, 10, -4 }, { -37321, 10, -4 }, { -22574, 10, -4 }, { -38881, 10, -4 }, { 17354, 10, -4 }, { 4331, 10, -4 }, { 13146, 10, -4 }, { -356, 10, -4 }, { -404, 10, -4 }, { -34421, 10, -4 }, { -23891, 10, -4 }, { -23673, 10, -4 }, { -3373, 10, -3 }, { -18191, 10, -4 }, { 8532, 10, -4 }, { -25008, 10, -4 } }, z { { -13699, 10, -4 }, { -8283, 10, -4 }, { -19044, 10, -4 }, { -368, 10, -4 }, { 331, 10, -3 }, { 10505, 10, -4 }, { 6614, 10, -4 }, { 9867, 10, -4 }, { 1425, 10, -4 }, { -7038, 10, -4 }, { 9388, 10, -4 }, { -14805, 10, -4 }, { 9, 10, -2 }, { 10358, 10, -4 }, { -9926, 10, -4 }, { -2282, 10, -4 }, { 7781, 10, -4 }, { -1688, 10, -4 }, { -8754, 10, -4 }, { -4017, 10, -4 }, { 11484, 10, -4 }, { 7944, 10, -4 }, { 6834, 10, -4 }, { 5225, 10, -4 }, { 3646, 10, -4 }, { 4456, 10, -4 }, { -8443, 10, -4 }, { -6894, 10, -4 }, { -8005, 10, -4 }, { 13509, 10, -4 }, { 12694, 10, -4 }, { 20393, 10, -4 }, { 1517, 10, -3 }, { -177, 10, -3 }, { 1981, 10, -4 }, { 19321, 10, -4 }, { -6271, 10, -4 }, { 11075, 10, -4 }, { -16481, 10, -4 }, { -16692, 10, -4 }, { -16975, 10, -4 }, { -22238, 10, -4 }, { 3463, 10, -4 }, { -9363, 10, -4 }, { 20675, 10, -4 }, { 8545, 10, -4 }, { -831, 10, -4 }, { -17119, 10, -4 }, { -14625, 10, -4 }, { 6945, 10, -4 }, { 6628, 10, -4 }, { -10568, 10, -4 }, { -18004, 10, -4 }, { 5219, 10, -4 }, { 19103, 10, -4 }, { 11565, 10, -4 }, { 13192, 10, -4 }, { 5656, 10, -4 }, { 7288, 10, -4 }, { -14697, 10, -4 }, { 2732, 10, -4 }, { 12783, 10, -4 }, { -17756, 10, -4 }, { -5664, 10, -4 }, { -17049, 10, -4 }, { 467, 10, -4 }, { 12719, 10, -4 }, { 22163, 10, -4 }, { -8685, 10, -4 }, { -26258, 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 "0050B34F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856521, 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 { 50806, 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 11743832603877538635", "10076449 9 18411425037548618824", "10883706 89 13541922152395427727", "11456790 92 8935002551698443726", 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1251702, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3407, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 11, 9, 4, 7, 10, 3, 2, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.68", "10 0.14", "11 -0.28", "14 0.14", "16 -0.29", "17 -0.15", "18 -0.19", "19 -0.29", "2 -0.68", "20 0.51", "21 -0.2", "22 -0.2", "23 -0.15", "24 -0.14", "25 0.14", "26 -0.14", "27 0.28", "28 0.42", "3 -0.68", "30 -0.3", "50 0.15", "51 0.15", "52 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