PC-Compounds ::= { { id { id cid 70457228 }, 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 }, element { p, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 5, 8, 9, 10, 15, 55, 17, 56, 25, 30, 30, 63, 32, 33, 34, 12, 15, 16, 23, 13, 18, 35, 14, 21, 36, 17, 19, 37, 20, 25, 17, 38, 39, 40, 20, 41, 42, 24, 26, 27, 43, 44, 22, 45, 46, 24, 28, 47, 48, 49, 50, 29, 30, 51, 52, 53, 31, 54, 57, 58, 59, 32, 60, 61, 32, 62, 64, 65, 66, 67, 68, 69 }, order { single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 19, bottom 17, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 11, bottom 20, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 14, bottom 16, below 40, parity any, type tetrahedral }, tetrahedral { center 19, above 14, top 24, bottom 26, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 21, top 24, bottom 28, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 5, top 6, bottom 25, below 61, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 54714, 10, -4 }, { 1761, 10, -3 }, { -8728, 10, -4 }, { 3434, 10, -3 }, { 47675, 10, -4 }, { 45837, 10, -4 }, { -67018, 10, -4 }, { 61986, 10, -4 }, { 42412, 10, -4 }, { 63766, 10, -4 }, { 5533, 10, -4 }, { -7093, 10, -4 }, { -20049, 10, -4 }, { -21497, 10, -4 }, { 16452, 10, -4 }, { 4466, 10, -4 }, { -8424, 10, -4 }, { -3835, 10, -4 }, { -3495, 10, -3 }, { 11327, 10, -4 }, { -3225, 10, -3 }, { -45363, 10, -4 }, { 7177, 10, -4 }, { -46569, 10, -4 }, { 30288, 10, -4 }, { -34839, 10, -4 }, { -37026, 10, -4 }, { -56953, 10, -4 }, { -56769, 10, -4 }, { 38869, 10, -4 }, { -47184, 10, -4 }, { -5772, 10, -3 }, { 68082, 10, -4 }, { 35734, 10, -4 }, { -7817, 10, -4 }, { -19575, 10, -4 }, { -2255, 10, -3 }, { 473, 10, -3 }, { 13139, 10, -4 }, { -7746, 10, -4 }, { -9442, 10, -4 }, { -6199, 10, -4 }, { 15927, 10, -4 }, { 13136, 10, -4 }, { -32672, 10, -4 }, { -31139, 10, -4 }, { -44965, 10, -4 }, { 8225, 10, -4 }, { -1248, 10, -4 }, { 16092, 10, -4 }, { -32625, 10, -4 }, { -44578, 10, -4 }, { -27378, 10, -4 }, { -29912, 10, -4 }, { 23105, 10, -4 }, { -795, 10, -4 }, { -55301, 10, -4 }, { -66452, 10, -4 }, { -57962, 10, -4 }, { -6481, 10, -3 }, { 32499, 10, -4 }, { -48028, 10, -4 }, { 49605, 10, -4 }, { 60513, 10, -4 }, { 75578, 10, -4 }, { 72969, 10, -4 }, { 32508, 10, -4 }, { 4241, 10, -3 }, { 26958, 10, -4 } }, y { { -12866, 10, -4 }, { 15133, 10, -4 }, { -23686, 10, -4 }, { 24608, 10, -4 }, { 1669, 10, -4 }, { 11251, 10, -4 }, { -23571, 10, -4 }, { -12567, 10, -4 }, { -23149, 10, -4 }, { -16418, 10, -4 }, { 10815, 10, -4 }, { 17822, 10, -4 }, { 12517, 10, -4 }, { -2818, 10, -4 }, { 19064, 10, -4 }, { -3966, 10, -4 }, { -10584, 10, -4 }, { 32672, 10, -4 }, { -8564, 10, -4 }, { 33603, 10, -4 }, { 20343, 10, -4 }, { 15107, 10, -4 }, { 12095, 10, -4 }, { 181, 10, -4 }, { 17441, 10, -4 }, { -83, 10, -2 }, { -23208, 10, -4 }, { 24004, 10, -4 }, { -4889, 10, -4 }, { 6436, 10, -4 }, { -28154, 10, -4 }, { -19234, 10, -4 }, { -24446, 10, -4 }, { -28343, 10, -4 }, { 15906, 10, -4 }, { 14082, 10, -4 }, { -3865, 10, -4 }, { -522, 10, -3 }, { -9549, 10, -4 }, { -11778, 10, -4 }, { 38825, 10, -4 }, { 36291, 10, -4 }, { 39458, 10, -4 }, { 38981, 10, -4 }, { 19821, 10, -4 }, { 30942, 10, -4 }, { 1635, 10, -3 }, { 22484, 10, -4 }, { 7876, 10, -4 }, { 6685, 10, -4 }, { 1576, 10, -4 }, { -11329, 10, -4 }, { -15189, 10, -4 }, { -30437, 10, -4 }, { 21689, 10, -4 }, { -28409, 10, -4 }, { 34394, 10, -4 }, { 20796, 10, -4 }, { 23921, 10, -4 }, { 1265, 10, -4 }, { -1859, 10, -4 }, { -38765, 10, -4 }, { 19912, 10, -4 }, { -32182, 10, -4 }, { -2792, 10, -3 }, { -22314, 10, -4 }, { -20167, 10, -4 }, { -35054, 10, -4 }, { -33937, 10, -4 } }, z { { -3689, 10, -4 }, { 18146, 10, -4 }, { 1427, 10, -4 }, { -1018, 10, -3 }, { -4992, 10, -4 }, { 16343, 10, -4 }, { 15742, 10, -4 }, { 10787, 10, -4 }, { -1373, 10, -4 }, { -15145, 10, -4 }, { -2792, 10, -4 }, { 2678, 10, -4 }, { -3567, 10, -4 }, { -569, 10, -4 }, { 45, 10, -2 }, { 106, 10, -3 }, { -4255, 10, -4 }, { 1164, 10, -4 }, { -6755, 10, -4 }, { 3775, 10, -4 }, { 1539, 10, -4 }, { -4476, 10, -4 }, { -18181, 10, -4 }, { -1506, 10, -4 }, { -103, 10, -3 }, { -22231, 10, -4 }, { -313, 10, -3 }, { 249, 10, -4 }, { 5649, 10, -4 }, { 5015, 10, -4 }, { 3987, 10, -4 }, { 9025, 10, -4 }, { 15531, 10, -4 }, { -12745, 10, -4 }, { 13509, 10, -4 }, { -14391, 10, -4 }, { 10361, 10, -4 }, { 11966, 10, -4 }, { -2665, 10, -4 }, { -15109, 10, -4 }, { 8278, 10, -4 }, { -8906, 10, -4 }, { -4256, 10, -4 }, { 13153, 10, -4 }, { 12504, 10, -4 }, { -1063, 10, -4 }, { -15369, 10, -4 }, { -21459, 10, -4 }, { -23721, 10, -4 }, { -21563, 10, -4 }, { -26361, 10, -4 }, { -26294, 10, -4 }, { -26362, 10, -4 }, { -7045, 10, -4 }, { 22775, 10, -4 }, { -1627, 10, -4 }, { -2823, 10, -4 }, { -4164, 10, -4 }, { 11158, 10, -4 }, { 9515, 10, -4 }, { 8155, 10, -4 }, { 6016, 10, -4 }, { 14044, 10, -4 }, { 17051, 10, -4 }, { 8374, 10, -4 }, { 25068, 10, -4 }, { -19248, 10, -4 }, { -18207, 10, -4 }, { -9414, 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 "0433178C00000001" }, { 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 { 986796, 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 { 66078, 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 { "10319926 262 18413102853558791153", "11135609 12 18408327709267192849", "11456790 92 18131364003665470553", "117089 54 18336557100211972155", "11963148 33 17904200673991234475", "12166972 35 17749113292336149910", "12422481 6 17489587852996404892", "13073987 5 18337390547089306408", "13140716 1 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atom-chiral-def 7, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }