PC-Compounds ::= { { id { id cid 51489377 }, 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, 71, 72, 73 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 23, bottom 28, below 67, parity clockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity same, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, 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, 71, 72, 73 }, conformers { { x { { 60276, 10, -4 }, { 63329, 10, -4 }, 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}, { -13832, 10, -4 }, { -18622, 10, -4 }, { 13172, 10, -4 }, { 21433, 10, -4 }, { -13511, 10, -4 }, { 14086, 10, -4 }, { 7272, 10, -4 }, { -3227, 10, -4 }, { 36004, 10, -4 }, { 23351, 10, -4 }, { 30434, 10, -4 }, { 32938, 10, -4 }, { -948, 10, -4 }, { 7418, 10, -4 }, { -26451, 10, -4 }, { -34429, 10, -4 }, { -30064, 10, -4 }, { 20142, 10, -4 }, { -15166, 10, -4 }, { -6289, 10, -4 }, { 5211, 10, -4 }, { 14699, 10, -4 }, { -1121, 10, -3 }, { 23, 10, -2 }, { -24821, 10, -4 }, { -19017, 10, -4 }, { 13931, 10, -4 }, { 11695, 10, -4 }, { 23216, 10, -4 }, { -12009, 10, -4 }, { -12589, 10, -4 }, { -19407, 10, -4 }, { -27239, 10, -4 }, { 15189, 10, -4 }, { -736, 10, -3 }, { -6457, 10, -4 }, { 26074, 10, -4 }, { 18006, 10, -4 }, { -25533, 10, -4 }, { 19195, 10, -4 } }, z { { -14148, 10, -4 }, { -11794, 10, -4 }, { -974, 10, -4 }, { -5107, 10, -4 }, { -6436, 10, -4 }, { -1934, 10, -4 }, { -1791, 10, -4 }, { -7805, 10, -4 }, { 1196, 10, -4 }, { -3328, 10, -4 }, { 14406, 10, -4 }, { -13028, 10, -4 }, { -493, 10, -3 }, { -203, 10, -3 }, { -3487, 10, -4 }, { 48, 10, -3 }, { 374, 10, -3 }, { 14, 10, -4 }, { 2152, 10, -4 }, { 6065, 10, -4 }, { 5963, 10, -4 }, { 7237, 10, -4 }, { 8794, 10, -4 }, { 23, 10, -2 }, { 1506, 10, -4 }, { -48, 10, -4 }, { 2114, 10, -4 }, { 3696, 10, -4 }, { 17177, 10, -4 }, { -16042, 10, -4 }, { -17441, 10, -4 }, { -9516, 10, -4 }, { 7799, 10, -4 }, { 8489, 10, -4 }, { -8915, 10, -4 }, { -16309, 10, -4 }, { -809, 10, -4 }, { 12099, 10, -4 }, { 17603, 10, -4 }, { 17999, 10, -4 }, { 19823, 10, -4 }, { -13369, 10, -4 }, { -23428, 10, -4 }, { 4976, 10, -4 }, { -991, 10, -3 }, { -12893, 10, -4 }, { 2225, 10, -4 }, { -14059, 10, -4 }, { -2234, 10, -4 }, { 2374, 10, -4 }, { 1834, 10, -4 }, { -61, 10, -4 }, { 14654, 10, -4 }, { -10928, 10, -4 }, { 3184, 10, -4 }, { -821, 10, -4 }, { 17, 10, -1 }, { 3442, 10, -4 }, { 17908, 10, -4 }, { -8545, 10, -4 }, { 697, 10, -3 }, { 5666, 10, -4 }, { -9414, 10, -4 }, { 4979, 10, -4 }, { 5623, 10, -4 }, { 2515, 10, -4 }, { 624, 10, -3 }, { 14116, 10, -4 }, { -2675, 10, -4 }, { 19166, 10, -4 }, { 22648, 10, -4 }, { -16204, 10, -4 }, { -1256, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0311AA6100000001" }, { 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 { 990122, 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 { 50818, 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 { "10050765 1 18049443940127850743", "10076449 9 18186240614957290661", "12107183 9 18409730690652312315", "12373685 5 16200428062211117261", "12592606 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