PC-Compounds ::= { { id { id cid 71625029 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 8, 20, 9, 30, 21, 67, 25, 68, 10, 18, 22, 7, 10, 11, 13, 8, 15, 16, 9, 37, 12, 14, 17, 38, 12, 39, 40, 21, 41, 14, 42, 43, 44, 45, 18, 46, 47, 19, 20, 19, 48, 49, 50, 51, 24, 25, 26, 52, 23, 53, 54, 27, 28, 55, 29, 56, 29, 31, 57, 58, 28, 59, 60, 61, 62, 63, 64, 65, 66, 32, 33, 34, 69, 35, 70, 36, 71, 36, 72, 73 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 6, bottom 17, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 21, bottom 11, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 12, bottom 26, below 52, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 22944, 10, -4 }, { -5665, 10, -4 }, { 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-4 }, { 5224, 10, -3 }, { -37944, 10, -4 }, { -31918, 10, -4 }, { -9047, 10, -4 }, { -8707, 10, -4 }, { 9165, 10, -4 }, { 883, 10, -3 }, { 60204, 10, -4 }, { -128, 10, -3 }, { -348, 10, -3 }, { 11763, 10, -4 }, { -24884, 10, -4 }, { 55697, 10, -4 }, { -58159, 10, -4 }, { -4243, 10, -3 }, { -79428, 10, -4 }, { -63762, 10, -4 }, { -82291, 10, -4 } }, y { { 24825, 10, -4 }, { 31557, 10, -4 }, { 24078, 10, -4 }, { 36413, 10, -4 }, { -27033, 10, -4 }, { -4278, 10, -4 }, { 1442, 10, -4 }, { 15199, 10, -4 }, { 19016, 10, -4 }, { -17484, 10, -4 }, { -5842, 10, -4 }, { 7828, 10, -4 }, { 5904, 10, -4 }, { 19708, 10, -4 }, { -8532, 10, -4 }, { 5117, 10, -4 }, { -14738, 10, -4 }, { -22612, 10, -4 }, { -2472, 10, -4 }, { 18147, 10, -4 }, { 11164, 10, -4 }, { -40707, 10, -4 }, { -50648, 10, -4 }, { 282, 10, -3 }, { 23638, 10, -4 }, { 772, 10, -4 }, { -54477, 10, -4 }, { -6437, 10, -3 }, { 1571, 10, -3 }, { 42367, 10, -4 }, { 1021, 10, -4 }, { 9277, 10, -4 }, { -7008, 10, -4 }, { 9504, 10, -4 }, { -6782, 10, -4 }, { 1474, 10, -4 }, { 15131, 10, -4 }, { -21779, 10, -4 }, { -13372, 10, -4 }, { -9506, 10, -4 }, { 6975, 10, -4 }, { 2182, 10, -4 }, { 6988, 10, -4 }, { 2666, 10, -3 }, { 23276, 10, -4 }, { -4874, 10, -4 }, { -928, 10, -3 }, { -13186, 10, -4 }, { -23471, 10, -4 }, { -22865, 10, -4 }, { -29324, 10, -4 }, { 11634, 10, -4 }, { -42634, 10, -4 }, { -42402, 10, -4 }, { -50209, 10, -4 }, { -2668, 10, -4 }, { 2619, 10, -4 }, { -9438, 10, -4 }, { -50202, 10, -4 }, { -56165, 10, -4 }, { -7272, 10, -3 }, { -66727, 10, -4 }, { 19695, 10, -4 }, { 51287, 10, -4 }, { 4433, 10, -3 }, { 41873, 10, -4 }, { 30662, 10, -4 }, { 38393, 10, -4 }, { 15586, 10, -4 }, { -13462, 10, -4 }, { 15934, 10, -4 }, { -13028, 10, -4 }, { 1651, 10, -4 } }, z { { 9645, 10, -4 }, { 9864, 10, -4 }, { 8964, 10, -4 }, { -549, 10, -4 }, { 2223, 10, -4 }, { -4141, 10, -4 }, { 6606, 10, -4 }, { 11863, 10, -4 }, { 4901, 10, -4 }, { -9098, 10, -4 }, { 2356, 10, -4 }, { 8284, 10, -4 }, { -15838, 10, -4 }, { -1034, 10, -3 }, { 18083, 10, -4 }, { -319, 10, -4 }, { -15379, 10, -4 }, { 13198, 10, -4 }, { -10091, 10, -4 }, { 2397, 10, -4 }, { 392, 10, -3 }, { -1846, 10, -4 }, { 7588, 10, -4 }, { -1575, 10, -3 }, { -3165, 10, -4 }, { 9198, 10, -4 }, { 6396, 10, -4 }, { 2738, 10, -4 }, { -1207, 10, -3 }, { 3405, 10, -4 }, { 1554, 10, -4 }, { 5784, 10, -4 }, { -9737, 10, -4 }, { -1277, 10, -4 }, { -16799, 10, -4 }, { -12568, 10, -4 }, { 2273, 10, -3 }, { -16933, 10, -4 }, { 10312, 10, -4 }, { -5262, 10, -4 }, { 19256, 10, -4 }, { -22329, 10, -4 }, { -22477, 10, -4 }, { -13367, 10, -4 }, { -15381, 10, -4 }, { 24623, 10, -4 }, { 24418, 10, -4 }, { -26147, 10, -4 }, { -14459, 10, -4 }, { 10293, 10, -4 }, { 21811, 10, -4 }, { -7021, 10, -4 }, { -11862, 10, -4 }, { -2607, 10, -4 }, { 17511, 10, -4 }, { -23421, 10, -4 }, { 19819, 10, -4 }, { 8675, 10, -4 }, { -1645, 10, -4 }, { 1556, 10, -3 }, { 944, 10, -3 }, { -7751, 10, -4 }, { -16774, 10, -4 }, { 9376, 10, -4 }, { -6424, 10, -4 }, { 2765, 10, -4 }, { 326, 10, -3 }, { -5502, 10, -4 }, { 1456, 10, -3 }, { -13144, 10, -4 }, { 2014, 10, -4 }, { -25595, 10, -4 }, { -18068, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0444E94500000001" }, { 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 { 1630757, 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 { 62789, 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 { "10462385 53 18261403295501981243", "10675989 125 18263362504166540291", "10693767 8 17988645181353720974", "11069576 57 18265330617021835871", 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bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }