PC-Compounds ::= { { id { id cid 49839465 }, 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 { s, f, f, f, o, o, n, n, n, n, n, 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, 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, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 38, 40, 41, 41, 41 }, aid2 { 37, 39, 26, 26, 26, 27, 40, 13, 14, 17, 15, 16, 18, 25, 27, 60, 32, 37, 36, 39, 39, 40, 67, 15, 42, 43, 16, 44, 45, 46, 47, 48, 49, 19, 50, 51, 20, 52, 53, 21, 22, 54, 55, 56, 23, 26, 24, 57, 25, 58, 25, 59, 28, 29, 31, 30, 61, 32, 33, 34, 62, 35, 34, 63, 64, 38, 65, 37, 38, 66, 41, 68, 69, 70 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, 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 { { 72464, 10, -4 }, { -28683, 10, -4 }, { -47936, 10, -4 }, { -46192, 10, -4 }, { -7893, 10, -4 }, { 88381, 10, -4 }, { -64413, 10, -4 }, { -81646, 10, -4 }, { -6627, 10, -4 }, { 52648, 10, -4 }, { 69376, 10, -4 }, { 86443, 10, -4 }, { -76644, 10, -4 }, { -65898, 10, -4 }, { -80161, 10, -4 }, { -69406, 10, -4 }, { -61096, 10, -4 }, { -84982, 10, -4 }, { -46634, 10, -4 }, { -98025, 10, -4 }, { -36556, 10, -4 }, { -43376, 10, -4 }, { -23222, 10, -4 }, { -30042, 10, -4 }, { -19965, 10, -4 }, { -39803, 10, -4 }, { -1491, 10, -4 }, { 13267, 10, -4 }, { 21452, 10, -4 }, { 353, 10, -2 }, { 18931, 10, -4 }, { 43793, 10, -4 }, { 40964, 10, -4 }, { 32779, 10, -4 }, { 42404, 10, -4 }, { 60163, 10, -4 }, { 60468, 10, -4 }, { 50734, 10, -4 }, { 76364, 10, -4 }, { 91855, 10, -4 }, { 102905, 10, -4 }, { -85058, 10, -4 }, { -75174, 10, -4 }, { -7365, 10, -3 }, { -56539, 10, -4 }, { -72454, 10, -4 }, { -89517, 10, -4 }, { -70856, 10, -4 }, { -6098, 10, -3 }, { -67647, 10, -4 }, { -63082, 10, -4 }, { -76986, 10, -4 }, { -86247, 10, -4 }, { -101436, 10, -4 }, { -105947, 10, -4 }, { -9693, 10, -3 }, { -51122, 10, -4 }, { -15301, 10, -4 }, { -28333, 10, -4 }, { -138, 10, -4 }, { 17322, 10, -4 }, { 12735, 10, -4 }, { 51734, 10, -4 }, { 37188, 10, -4 }, { 35086, 10, -4 }, { 49952, 10, -4 }, { 90454, 10, -4 }, { 107512, 10, -4 }, { 98781, 10, -4 }, { 110549, 10, -4 } }, y { { -6662, 10, -4 }, { -1448, 10, -3 }, { -5655, 10, -4 }, { -19023, 10, -4 }, { 39446, 10, -4 }, { -42323, 10, -4 }, { -6014, 10, -4 }, { -215, 10, -2 }, { 21088, 10, -4 }, { 9662, 10, -4 }, { -19004, 10, -4 }, { -27436, 10, -4 }, { -12331, 10, -4 }, { -2713, 10, -4 }, { -24811, 10, -4 }, { -15202, 10, -4 }, { 5909, 10, -4 }, { -33414, 10, -4 }, { 9787, 10, -4 }, { -39596, 10, -4 }, { 2749, 10, -4 }, { 20594, 10, -4 }, { 6519, 10, -4 }, { 24366, 10, -4 }, { 17328, 10, -4 }, { -8867, 10, -4 }, { 31568, 10, -4 }, { 33262, 10, -4 }, { 22315, 10, -4 }, { 23912, 10, -4 }, { 45806, 10, -4 }, { 12558, 10, -4 }, { 36457, 10, -4 }, { 47403, 10, -4 }, { 5715, 10, -4 }, { -8669, 10, -4 }, { -93, 10, -3 }, { -5169, 10, -4 }, { -18899, 10, -4 }, { -38394, 10, -4 }, { -45354, 10, -4 }, { -527, 10, -3 }, { -15382, 10, -4 }, { 4928, 10, -4 }, { 1285, 10, -4 }, { -32498, 10, -4 }, { -2865, 10, -3 }, { -12191, 10, -4 }, { -22247, 10, -4 }, { 14319, 10, -4 }, { 4352, 10, -4 }, { -40918, 10, -4 }, { -30583, 10, -4 }, { -46997, 10, -4 }, { -32097, 10, -4 }, { -44893, 10, -4 }, { 26167, 10, -4 }, { 1085, 10, -4 }, { 32826, 10, -4 }, { 15633, 10, -4 }, { 1235, 10, -3 }, { 54477, 10, -4 }, { 37909, 10, -4 }, { 57174, 10, -4 }, { 8633, 10, -4 }, { -10765, 10, -4 }, { -25483, 10, -4 }, { -52971, 10, -4 }, { -50133, 10, -4 }, { -38106, 10, -4 } }, z { { -16523, 10, -4 }, { 27906, 10, -4 }, { 32827, 10, -4 }, { 15839, 10, -4 }, { -12502, 10, -4 }, { 9479, 10, -4 }, { 742, 10, -4 }, { -1655, 10, -3 }, { 2137, 10, -4 }, { -8694, 10, -4 }, { 6006, 10, -4 }, { -8779, 10, -4 }, { 5844, 10, -4 }, { -13485, 10, -4 }, { -2325, 10, -4 }, { -21646, 10, -4 }, { 8519, 10, -4 }, { -24331, 10, -4 }, { 6941, 10, -4 }, { -19587, 10, -4 }, { 13536, 10, -4 }, { -1255, 10, -4 }, { 11937, 10, -4 }, { -2853, 10, -4 }, { 3742, 10, -4 }, { 22346, 10, -4 }, { -562, 10, -3 }, { -5074, 10, -4 }, { -2288, 10, -4 }, { -1771, 10, -4 }, { -7342, 10, -4 }, { 1105, 10, -4 }, { -4039, 10, -4 }, { -6828, 10, -4 }, { 13085, 10, -4 }, { 5711, 10, -4 }, { -5843, 10, -4 }, { 15537, 10, -4 }, { -5138, 10, -4 }, { -1611, 10, -4 }, { -9156, 10, -4 }, { 5648, 10, -4 }, { 16278, 10, -4 }, { -14977, 10, -4 }, { -17542, 10, -4 }, { -849, 10, -4 }, { 1873, 10, -4 }, { -32093, 10, -4 }, { -21413, 10, -4 }, { 5828, 10, -4 }, { 1919, 10, -3 }, { -2393, 10, -3 }, { -34854, 10, -4 }, { -26913, 10, -4 }, { -18596, 10, -4 }, { -10074, 10, -4 }, { -646, 10, -3 }, { 17033, 10, -4 }, { -9357, 10, -4 }, { 7735, 10, -4 }, { -95, 10, -3 }, { -9473, 10, -4 }, { -3641, 10, -4 }, { -8575, 10, -4 }, { 20559, 10, -4 }, { 24802, 10, -4 }, { -17921, 10, -4 }, { -2807, 10, -4 }, { -18083, 10, -4 }, { -12095, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F87D6900000001" }, { 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 { 1049762, 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 { 6099, 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 { "11146346 178 18341888590426650103", "11409948 41 18194389225365786389", "117089 54 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"PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1693396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 436, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 23, 42, 4, 46, 25, 67, 49, 14, 34, 47, 59, 48, 40, 39, 62, 21, 27, 57, 30, 63, 36, 41, 17, 35, 2, 38, 18, 28, 56, 37, 7, 45, 64, 11, 43, 52, 8, 12, 33, 19, 61, 13, 9, 22, 24, 53, 66, 20, 60, 32, 29, 6, 3, 10, 31, 51, 65, 50, 26, 15, 55, 5, 54, 16, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "50", "1 -0.08", "10 -0.57", "11 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acceptor", "1 7 cation", "1 8 cation", "1 9 donor", "5 1 11 36 37 39 rings", "6 10 32 35 36 37 38 rings", "6 19 21 22 23 24 25 rings", "6 28 29 30 31 33 34 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }