PC-Compounds ::= { { id { id cid 60193865 }, 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 { 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 20, 60, 23, 30, 33, 10, 11, 17, 12, 15, 23, 14, 19, 43, 23, 31, 59, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 14, 16, 15, 20, 41, 19, 24, 18, 21, 22, 42, 28, 44, 45, 25, 46, 47, 26, 48, 49, 29, 50, 27, 51, 52, 27, 53, 54, 55, 56, 30, 57, 30, 58, 32, 61, 62, 34, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 20, below 41, 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 }, conformers { { x { { 33567, 10, -4 }, { -4645, 10, -3 }, { -27133, 10, -4 }, { 15316, 10, -4 }, { 18158, 10, -4 }, { -24677, 10, -4 }, { -18923, 10, -4 }, { -4289, 10, -3 }, { -713, 10, -4 }, { 5513, 10, -4 }, { 12675, 10, -4 }, { -12275, 10, -4 }, { -4698, 10, -4 }, { -18045, 10, -4 }, { -29727, 10, -4 }, { 2968, 10, -4 }, { 30799, 10, -4 }, { 41401, 10, -4 }, { -6285, 10, -4 }, { -37947, 10, -4 }, { 54685, 10, -4 }, { 42651, 10, -4 }, { -31264, 10, -4 }, { 16681, 10, -4 }, { 62092, 10, -4 }, { 50054, 10, -4 }, { 63562, 10, -4 }, { -2452, 10, -4 }, { 20638, 10, -4 }, { 11201, 10, -4 }, { -50841, 10, -4 }, { -61571, 10, -4 }, { 5172, 10, -4 }, { -7124, 10, -3 }, { 5647, 10, -4 }, { 2105, 10, -4 }, { 12685, 10, -4 }, { 17385, 10, -4 }, { -1007, 10, -3 }, { -13958, 10, -4 }, { -35829, 10, -4 }, { 38406, 10, -4 }, { -27536, 10, -4 }, { -44316, 10, -4 }, { -31655, 10, -4 }, { 53128, 10, -4 }, { 61157, 10, -4 }, { 48133, 10, -4 }, { 32801, 10, -4 }, { 24272, 10, -4 }, { 72058, 10, -4 }, { 57066, 10, -4 }, { 43937, 10, -4 }, { 51526, 10, -4 }, { 70141, 10, -4 }, { 68381, 10, -4 }, { -1027, 10, -3 }, { 31232, 10, -4 }, { -46768, 10, -4 }, { -5163, 10, -3 }, { -55443, 10, -4 }, { -44291, 10, -4 }, { -56886, 10, -4 }, { -67199, 10, -4 }, { -487, 10, -4 }, { -1322, 10, -4 }, { 10215, 10, -4 }, { -76, 10, -1 }, { -66179, 10, -4 }, { -7912, 10, -3 } }, y { { 18547, 10, -4 }, { -1649, 10, -3 }, { 33632, 10, -4 }, { -59819, 10, -4 }, { 12482, 10, -4 }, { 1124, 10, -3 }, { -25562, 10, -4 }, { 18649, 10, -4 }, { 6122, 10, -4 }, { 12404, 10, -4 }, { 8729, 10, -4 }, { 14092, 10, -4 }, { -881, 10, -3 }, { -12054, 10, -4 }, { -2823, 10, -4 }, { -20519, 10, -4 }, { 15344, 10, -4 }, { 14215, 10, -4 }, { -30971, 10, -4 }, { -5429, 10, -4 }, { 9576, 10, -4 }, { 27414, 10, -4 }, { 22001, 10, -4 }, { -23584, 10, -4 }, { 20577, 10, -4 }, { 38211, 10, -4 }, { 33246, 10, -4 }, { -44257, 10, -4 }, { -36832, 10, -4 }, { -47005, 10, -4 }, { 28513, 10, -4 }, { 34655, 10, -4 }, { -6979, 10, -3 }, { 24296, 10, -4 }, { 6174, 10, -4 }, { 2248, 10, -3 }, { 1706, 10, -3 }, { 71, 10, -4 }, { 24817, 10, -4 }, { 11067, 10, -4 }, { -4729, 10, -4 }, { 6423, 10, -4 }, { -30812, 10, -4 }, { 3174, 10, -4 }, { -7535, 10, -4 }, { 992, 10, -4 }, { 6069, 10, -4 }, { 25549, 10, -4 }, { 3125, 10, -3 }, { -15861, 10, -4 }, { 16916, 10, -4 }, { 22948, 10, -4 }, { 41465, 10, -4 }, { 47007, 10, -4 }, { 31256, 10, -4 }, { 41063, 10, -4 }, { -51705, 10, -4 }, { -39114, 10, -4 }, { 9329, 10, -4 }, { -17934, 10, -4 }, { 23467, 10, -4 }, { 36385, 10, -4 }, { 39972, 10, -4 }, { 42068, 10, -4 }, { -70753, 10, -4 }, { -68073, 10, -4 }, { -79367, 10, -4 }, { 18642, 10, -4 }, { 1723, 10, -3 }, { 29235, 10, -4 } }, z { { -16533, 10, -4 }, { 14189, 10, -4 }, { -2084, 10, -4 }, { -5649, 10, -4 }, { -625, 10, -4 }, { 3742, 10, -4 }, { 936, 10, -4 }, { -9439, 10, -4 }, { 499, 10, -3 }, { -7722, 10, -4 }, { 12257, 10, -4 }, { 11277, 10, -4 }, { 3141, 10, -4 }, { 2867, 10, -4 }, { 3977, 10, -4 }, { 976, 10, -4 }, { -4984, 10, -4 }, { 5584, 10, -4 }, { -266, 10, -4 }, { 16579, 10, -4 }, { -43, 10, -3 }, { 13222, 10, -4 }, { -2579, 10, -4 }, { -219, 10, -4 }, { -8026, 10, -4 }, { 5345, 10, -4 }, { 322, 10, -4 }, { -2463, 10, -4 }, { -242, 10, -3 }, { -3497, 10, -4 }, { -16396, 10, -4 }, { -7485, 10, -4 }, { -666, 10, -3 }, { -1928, 10, -4 }, { -16712, 10, -4 }, { -10294, 10, -4 }, { 19363, 10, -4 }, { 16958, 10, -4 }, { 11341, 10, -4 }, { 21686, 10, -4 }, { -4893, 10, -4 }, { 12686, 10, -4 }, { 28, 10, -3 }, { 18907, 10, -4 }, { 25297, 10, -4 }, { -708, 10, -3 }, { 7716, 10, -4 }, { 22548, 10, -4 }, { 16117, 10, -4 }, { 511, 10, -4 }, { -10773, 10, -4 }, { -17454, 10, -4 }, { -3154, 10, -4 }, { 11716, 10, -4 }, { 8872, 10, -4 }, { -5656, 10, -4 }, { -3292, 10, -4 }, { -3303, 10, -4 }, { -9024, 10, -4 }, { 22289, 10, -4 }, { -2496, 10, -3 }, { -20283, 10, -4 }, { 881, 10, -4 }, { -13273, 10, -4 }, { 2668, 10, -4 }, { -15312, 10, -4 }, { -8322, 10, -4 }, { -10003, 10, -4 }, { 4723, 10, -4 }, { 3847, 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 "03967C4900000001" }, { 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 { 725372, 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 { 71232, 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 { "10290309 65 18340493356487155752", "10411042 1 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20 18336274427133954414", "255183 313 17909292482369211651", "3103668 31 17977091694096403311", "4015057 19 17760655767820274187", "4017518 198 18411422774876652126", "4403749 210 18264485259730573880", "4409770 3 18121210141487362263", "46194498 28 17973434400636648669", "5171179 24 17614837414241608061", "5265222 85 18193007130470170564", "563151 97 18340479058720421039", "6058803 2 17826221085505412312", "6669772 16 18340206293335746783", "6898599 12 18191588773181532044", "9981440 41 18408323319399088563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6563, 10, -1 }, { 1302, 10, -2 }, { 85, 10, -1 }, { 117, 10, -2 }, { 147, 10, -2 }, { 1727, 10, -2 }, { 7, 10, -2 }, { -2382, 10, -2 }, { -166, 10, -2 }, { -219, 10, -2 }, { -243, 10, -2 }, { 5, 10, -1 }, { -54, 10, -2 }, { 235, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 140621, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3632, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 13, 19, 15, 20, 22, 23, 18, 25, 12, 17, 3, 11, 26, 7, 30, 16, 2, 28, 27, 14, 21, 6, 10, 24, 8, 5, 9, 4 } } } } }, 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 { "32", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "17 0.57", "18 0.06", "19 -0.15", "2 -0.68", "20 0.28", "23 0.69", "24 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0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }