PC-Compounds ::= { { id { id cid 68831425 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 15, below 33, parity any, 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 }, conformers { { x { { -41936, 10, -4 }, { 21301, 10, -4 }, { -21787, 10, -4 }, { 2123, 10, -3 }, { -28596, 10, -4 }, { 42326, 10, -4 }, { 6993, 10, -4 }, { -2034, 10, -3 }, { 32223, 10, -4 }, { -17177, 10, -4 }, { 31178, 10, -4 }, { -33032, 10, -4 }, { 45621, 10, -4 }, { -5021, 10, -4 }, { 18298, 10, -4 }, { -35514, 10, -4 }, { 46477, 10, -4 }, { -33752, 10, -4 }, { 33673, 10, -4 }, { -26985, 10, -4 }, { 21913, 10, -4 }, { -38688, 10, -4 }, { 33334, 10, -4 }, { -25544, 10, -4 }, { 10108, 10, -4 }, { -37125, 10, -4 }, { 21502, 10, -4 }, { -30593, 10, -4 }, { 9909, 10, -4 }, { -11905, 10, -4 }, { 31258, 10, -4 }, { -15633, 10, -4 }, { 32005, 10, -4 }, { -32231, 10, -4 }, { -41696, 10, -4 }, { 54139, 10, -4 }, { 46359, 10, -4 }, { -3461, 10, -4 }, { -7193, 10, -4 }, { 16169, 10, -4 }, { 19938, 10, -4 }, { -45629, 10, -4 }, { -28392, 10, -4 }, { 54925, 10, -4 }, { 48237, 10, -4 }, { 9124, 10, -4 }, { -267, 10, -2 }, { 41548, 10, -4 }, { -43831, 10, -4 }, { 42312, 10, -4 }, { -20432, 10, -4 }, { 1018, 10, -4 }, { -29414, 10, -4 }, { 71, 10, -3 } }, y { { 37499, 10, -4 }, { 50151, 10, -4 }, { -13559, 10, -4 }, { -4735, 10, -4 }, { -40245, 10, -4 }, { -32358, 10, -4 }, { -30171, 10, -4 }, { -19382, 10, -4 }, { -11074, 10, -4 }, { -34158, 10, -4 }, { -26027, 10, -4 }, { -17608, 10, -4 }, { -5581, 10, -4 }, { -3654, 10, -3 }, { -3225, 10, -3 }, { -2739, 10, -4 }, { 9237, 10, -4 }, { 4839, 10, -4 }, { 16212, 10, -4 }, { -867, 10, -4 }, { 8948, 10, -4 }, { 17902, 10, -4 }, { 30192, 10, -4 }, { 625, 10, -3 }, { 15563, 10, -4 }, { 2504, 10, -3 }, { 36785, 10, -4 }, { 19202, 10, -4 }, { 29473, 10, -4 }, { -14469, 10, -4 }, { -9271, 10, -4 }, { -38941, 10, -4 }, { -28044, 10, -4 }, { -22721, 10, -4 }, { -21784, 10, -4 }, { -10789, 10, -4 }, { -6776, 10, -4 }, { -47369, 10, -4 }, { -32976, 10, -4 }, { -28202, 10, -4 }, { -43024, 10, -4 }, { -1292, 10, -4 }, { 1169, 10, -4 }, { 13716, 10, -4 }, { 10478, 10, -4 }, { -33898, 10, -4 }, { -49735, 10, -4 }, { -30959, 10, -4 }, { 22569, 10, -4 }, { 36022, 10, -4 }, { 1785, 10, -4 }, { 9939, 10, -4 }, { 24751, 10, -4 }, { 34605, 10, -4 } }, z { { 8731, 10, -4 }, { -5713, 10, -4 }, { 5421, 10, -4 }, { -2356, 10, -4 }, { 372, 10, -4 }, { 7892, 10, -4 }, { -188, 10, -3 }, { -7623, 10, -4 }, { 4363, 10, -4 }, { -5647, 10, -4 }, { 1618, 10, -4 }, { -15938, 10, -4 }, { -503, 10, -4 }, { 334, 10, -3 }, { 7066, 10, -4 }, { -18139, 10, -4 }, { 2926, 10, -4 }, { -5294, 10, -4 }, { -673, 10, -4 }, { 5566, 10, -4 }, { -2965, 10, -4 }, { -4158, 10, -4 }, { -152, 10, -3 }, { 17503, 10, -4 }, { -6443, 10, -4 }, { 7728, 10, -4 }, { -4869, 10, -4 }, { 18562, 10, -4 }, { -7367, 10, -4 }, { -1266, 10, -3 }, { 15167, 10, -4 }, { -15397, 10, -4 }, { -9133, 10, -4 }, { -25595, 10, -4 }, { -10647, 10, -4 }, { 3996, 10, -4 }, { -11395, 10, -4 }, { 4275, 10, -4 }, { 13493, 10, -4 }, { 17042, 10, -4 }, { 8416, 10, -4 }, { -22104, 10, -4 }, { -25508, 10, -4 }, { -2431, 10, -4 }, { 1368, 10, -3 }, { -11127, 10, -4 }, { 1324, 10, -4 }, { 17486, 10, -4 }, { -12521, 10, -4 }, { 371, 10, -4 }, { 25992, 10, -4 }, { -8398, 10, -4 }, { 27823, 10, -4 }, { -10011, 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 "041A48C100000001" }, { 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 { 683257, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 18339907282487640392", "10708813 3 18412261718404711710", "11059048 146 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bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }