PC-Compounds ::= { { id { id cid 60186786 }, 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, 74, 75, 76 }, element { s, f, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 43, 43, 43 }, aid2 { 4, 5, 10, 28, 42, 24, 62, 25, 30, 39, 34, 43, 16, 19, 25, 20, 21, 18, 23, 55, 25, 33, 61, 14, 15, 16, 17, 20, 44, 45, 21, 46, 47, 48, 49, 18, 22, 19, 24, 50, 51, 52, 53, 54, 23, 26, 27, 56, 57, 29, 58, 30, 59, 31, 32, 30, 60, 34, 63, 35, 64, 37, 38, 36, 36, 65, 66, 40, 67, 41, 68, 69, 70, 71, 42, 72, 42, 73, 74, 75, 76 }, order { double, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 9, top 24, bottom 18, below 50, parity counterclockwise, 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, 74, 75, 76 }, conformers { { x { { -22082, 10, -4 }, { -29909, 10, -4 }, { 30714, 10, -4 }, { -19047, 10, -4 }, { -26164, 10, -4 }, { -19154, 10, -4 }, { 75577, 10, -4 }, { -60658, 10, -4 }, { 3303, 10, -4 }, { -8943, 10, -4 }, { 40057, 10, -4 }, { -4746, 10, -4 }, { 9565, 10, -4 }, { 9135, 10, -4 }, { 3616, 10, -4 }, { 1123, 10, -4 }, { 23755, 10, -4 }, { 26674, 10, -4 }, { 17174, 10, -4 }, { -4635, 10, -4 }, { -9936, 10, -4 }, { 35988, 10, -4 }, { 45986, 10, -4 }, { 19724, 10, -4 }, { -7806, 10, -4 }, { 39655, 10, -4 }, { 59348, 10, -4 }, { -34451, 10, -4 }, { 52974, 10, -4 }, { 62678, 10, -4 }, { -42765, 10, -4 }, { -35912, 10, -4 }, { -11178, 10, -4 }, { -52539, 10, -4 }, { -45686, 10, -4 }, { -54001, 10, -4 }, { -6802, 10, -4 }, { -21882, 10, -4 }, { 85052, 10, -4 }, { -13131, 10, -4 }, { -28212, 10, -4 }, { -23838, 10, -4 }, { -58623, 10, -4 }, { 12309, 10, -4 }, { 16235, 10, -4 }, { 10557, 10, -4 }, { 2697, 10, -4 }, { -9532, 10, -4 }, { 3988, 10, -4 }, { 18684, 10, -4 }, { -11814, 10, -4 }, { -385, 10, -3 }, { -12736, 10, -4 }, { -17583, 10, -4 }, { 4486, 10, -3 }, { 21903, 10, -4 }, { 11066, 10, -4 }, { 32299, 10, -4 }, { 66395, 10, -4 }, { 55671, 10, -4 }, { 3165, 10, -4 }, { 32135, 10, -4 }, { -41249, 10, -4 }, { -29548, 10, -4 }, { -4682, 10, -3 }, { -61595, 10, -4 }, { 153, 10, -3 }, { -25557, 10, -4 }, { 94783, 10, -4 }, { 86064, 10, -4 }, { 82766, 10, -4 }, { -9727, 10, -4 }, { -3651, 10, -3 }, { -48696, 10, -4 }, { -60596, 10, -4 }, { -65936, 10, -4 } }, y { { -40917, 10, -4 }, { 72467, 10, -4 }, { 28051, 10, -4 }, { -54571, 10, -4 }, { -37555, 10, -4 }, { 15945, 10, -4 }, { -16365, 10, -4 }, { -9432, 10, -4 }, { 12256, 10, -4 }, { -30868, 10, -4 }, { 9517, 10, -4 }, { 34144, 10, -4 }, { -10795, 10, -4 }, { -25594, 10, -4 }, { -9814, 10, -4 }, { -2303, 10, -4 }, { -5271, 10, -4 }, { 719, 10, -3 }, { 17096, 10, -4 }, { -32002, 10, -4 }, { -16704, 10, -4 }, { -10388, 10, -4 }, { -993, 10, -4 }, { 19252, 10, -4 }, { 20555, 10, -4 }, { -21951, 10, -4 }, { -2721, 10, -4 }, { -34937, 10, -4 }, { -23809, 10, -4 }, { -14339, 10, -4 }, { -24419, 10, -4 }, { -40731, 10, -4 }, { 43937, 10, -4 }, { -19694, 10, -4 }, { -36003, 10, -4 }, { -25486, 10, -4 }, { 57178, 10, -4 }, { 40335, 10, -4 }, { -6292, 10, -4 }, { 66817, 10, -4 }, { 49973, 10, -4 }, { 63213, 10, -4 }, { -3973, 10, -4 }, { -26414, 10, -4 }, { -31616, 10, -4 }, { -14452, 10, -4 }, { 677, 10, -4 }, { -4601, 10, -4 }, { -4813, 10, -4 }, { 26497, 10, -4 }, { -27169, 10, -4 }, { -4255, 10, -3 }, { -16329, 10, -4 }, { -11353, 10, -4 }, { 17881, 10, -4 }, { 9881, 10, -4 }, { 23952, 10, -4 }, { -29449, 10, -4 }, { 5083, 10, -4 }, { -32765, 10, -4 }, { 37578, 10, -4 }, { 29329, 10, -4 }, { -20194, 10, -4 }, { -48924, 10, -4 }, { -40509, 10, -4 }, { -21846, 10, -4 }, { 60116, 10, -4 }, { 30186, 10, -4 }, { -9558, 10, -4 }, { -5283, 10, -4 }, { 3249, 10, -4 }, { 77126, 10, -4 }, { 4717, 10, -3 }, { 561, 10, -4 }, { -11376, 10, -4 }, { 4071, 10, -4 } }, z { { -12066, 10, -4 }, { -22527, 10, -4 }, { 31234, 10, -4 }, { -8374, 10, -4 }, { -25533, 10, -4 }, { 8114, 10, -4 }, { -13769, 10, -4 }, { 177, 10, -4 }, { 12488, 10, -4 }, { -7575, 10, -4 }, { 7514, 10, -4 }, { 8687, 10, -4 }, { 3686, 10, -4 }, { 8324, 10, -4 }, { -10607, 10, -4 }, { 13828, 10, -4 }, { 3673, 10, -4 }, { 894, 10, -3 }, { 14879, 10, -4 }, { 6649, 10, -4 }, { -12094, 10, -4 }, { -1831, 10, -4 }, { 929, 10, -4 }, { 29786, 10, -4 }, { 9558, 10, -4 }, { -9069, 10, -4 }, { -2885, 10, -4 }, { -983, 10, -4 }, { -12967, 10, -4 }, { -9866, 10, -4 }, { -4831, 10, -4 }, { 11622, 10, -4 }, { 714, 10, -4 }, { 3926, 10, -4 }, { 20378, 10, -4 }, { 16532, 10, -4 }, { 1049, 10, -4 }, { -7472, 10, -4 }, { -10287, 10, -4 }, { -6797, 10, -4 }, { -1532, 10, -3 }, { -14982, 10, -4 }, { -12848, 10, -4 }, { 18799, 10, -4 }, { 2578, 10, -4 }, { -17751, 10, -4 }, { -13694, 10, -4 }, { 1307, 10, -3 }, { 24133, 10, -4 }, { 9456, 10, -4 }, { 13325, 10, -4 }, { 9488, 10, -4 }, { -22673, 10, -4 }, { -6401, 10, -4 }, { 10537, 10, -4 }, { 35029, 10, -4 }, { 34574, 10, -4 }, { -1181, 10, -3 }, { -293, 10, -4 }, { -18511, 10, -4 }, { 14044, 10, -4 }, { 40767, 10, -4 }, { -14697, 10, -4 }, { 14842, 10, -4 }, { 30195, 10, -4 }, { 23398, 10, -4 }, { 7382, 10, -4 }, { -8359, 10, -4 }, { -14099, 10, -4 }, { 573, 10, -4 }, { -15158, 10, -4 }, { -6541, 10, -4 }, { -21742, 10, -4 }, { -13807, 10, -4 }, { -20676, 10, -4 }, { -14154, 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 "039660A200000001" }, { 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 { 1223989, 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 { 81395, 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 { "10010297 198 17402055990529856503", "10290309 65 17763474910943396185", "10985338 1 16813190066725861217", "11093857 5 18196072383651493912", "11297750 10 18343582975919594272", "11607047 403 16533998230248181395", "12788726 201 18407758119126131346", "13690498 29 18341338842590688278", "14675019 173 18264782115422235803", "15081414 286 18123191474256860618", "15198563 99 18409737252523805101", "15664458 14 17983859974186473277", "15705408 1 17768803514281142766", "15775530 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 458, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 66, 33, 34, 43, 86, 65, 54, 75, 79, 69, 37, 50, 60, 70, 11, 71, 39, 73, 80, 84, 58, 61, 46, 67, 13, 64, 31, 27, 85, 74, 45, 24, 8, 57, 78, 48, 30, 76, 35, 19, 20, 49, 36, 82, 51, 14, 18, 83, 22, 40, 10, 81, 17, 59, 6, 47, 56, 55, 4, 63, 41, 28, 77, 62, 42, 38, 2, 7, 25, 29, 52, 16, 44, 3, 26, 15, 68, 21, 9, 5, 32, 12, 53, 23 } } } } }, 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 { "54", "1 1.45", "10 -0.85", "11 0.03", "12 -0.55", "13 0.18", 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