PC-Compounds ::= { { id { id cid 60187780 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 14, 58, 15, 31, 32, 8, 11, 15, 9, 13, 18, 15, 17, 47, 8, 9, 10, 33, 12, 34, 14, 35, 11, 36, 37, 38, 39, 13, 16, 19, 40, 41, 22, 42, 20, 21, 43, 44, 45, 46, 25, 48, 23, 49, 50, 24, 51, 52, 25, 26, 24, 53, 54, 55, 56, 57, 27, 28, 29, 59, 30, 60, 31, 61, 31, 62, 63, 64, 65 }, order { 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, double, single, 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, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 12, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 7, below 35, 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 }, conformers { { x { { 56009, 10, -4 }, { 6023, 10, -4 }, { -61971, 10, -4 }, { 1738, 10, -3 }, { 35507, 10, -4 }, { 487, 10, -4 }, { 36622, 10, -4 }, { 21854, 10, -4 }, { 43461, 10, -4 }, { 36279, 10, -4 }, { 25776, 10, -4 }, { 14564, 10, -4 }, { 21688, 10, -4 }, { 57427, 10, -4 }, { 7787, 10, -4 }, { 569, 10, -4 }, { -9685, 10, -4 }, { 41291, 10, -4 }, { 14244, 10, -4 }, { -23507, 10, -4 }, { -11424, 10, -4 }, { -6439, 10, -4 }, { -28531, 10, -4 }, { -20473, 10, -4 }, { 424, 10, -4 }, { -20793, 10, -4 }, { -28514, 10, -4 }, { -26912, 10, -4 }, { -42352, 10, -4 }, { -40749, 10, -4 }, { -48469, 10, -4 }, { -67572, 10, -4 }, { 41939, 10, -4 }, { 20762, 10, -4 }, { 44683, 10, -4 }, { 45906, 10, -4 }, { 33078, 10, -4 }, { 30341, 10, -4 }, { 19644, 10, -4 }, { 63859, 10, -4 }, { 62458, 10, -4 }, { -4801, 10, -4 }, { -6999, 10, -4 }, { 35267, 10, -4 }, { 42152, 10, -4 }, { 51296, 10, -4 }, { 193, 10, -3 }, { 19145, 10, -4 }, { -23479, 10, -4 }, { -30162, 10, -4 }, { -16524, 10, -4 }, { -1964, 10, -4 }, { -26834, 10, -4 }, { -39287, 10, -4 }, { -26951, 10, -4 }, { -14456, 10, -4 }, { -4444, 10, -4 }, { 64923, 10, -4 }, { -24224, 10, -4 }, { -21284, 10, -4 }, { -48326, 10, -4 }, { -44845, 10, -4 }, { -78399, 10, -4 }, { -63999, 10, -4 }, { -65918, 10, -4 } }, y { { -15906, 10, -4 }, { 34296, 10, -4 }, { -18096, 10, -4 }, { 16725, 10, -4 }, { -17026, 10, -4 }, { 28141, 10, -4 }, { 6245, 10, -4 }, { 8278, 10, -4 }, { -4684, 10, -4 }, { 4418, 10, -4 }, { 14573, 10, -4 }, { -5061, 10, -4 }, { -16999, 10, -4 }, { -7434, 10, -4 }, { 26879, 10, -4 }, { -5507, 10, -4 }, { 38224, 10, -4 }, { -28478, 10, -4 }, { -29032, 10, -4 }, { 33046, 10, -4 }, { 42071, 10, -4 }, { -17518, 10, -4 }, { 25722, 10, -4 }, { 3122, 10, -3 }, { -29321, 10, -4 }, { -1766, 10, -3 }, { -27437, 10, -4 }, { -8026, 10, -4 }, { -27581, 10, -4 }, { -8169, 10, -4 }, { -17947, 10, -4 }, { -7955, 10, -4 }, { 15701, 10, -4 }, { 13556, 10, -4 }, { -721, 10, -4 }, { 6408, 10, -4 }, { -5671, 10, -4 }, { 24131, 10, -4 }, { 11033, 10, -4 }, { -12444, 10, -4 }, { 1824, 10, -4 }, { 3761, 10, -4 }, { 46966, 10, -4 }, { -31224, 10, -4 }, { -37098, 10, -4 }, { -26356, 10, -4 }, { 21573, 10, -4 }, { -38613, 10, -4 }, { 26569, 10, -4 }, { 41515, 10, -4 }, { 51759, 10, -4 }, { 42838, 10, -4 }, { 14942, 10, -4 }, { 27224, 10, -4 }, { 35184, 10, -4 }, { 23201, 10, -4 }, { -39033, 10, -4 }, { -17511, 10, -4 }, { -34955, 10, -4 }, { -426, 10, -4 }, { -35182, 10, -4 }, { -437, 10, -4 }, { -9572, 10, -4 }, { -8799, 10, -4 }, { 204, 10, -3 } }, z { { -10142, 10, -4 }, { -18917, 10, -4 }, { -5381, 10, -4 }, { -9177, 10, -4 }, { 7805, 10, -4 }, { 2547, 10, -4 }, { -1368, 10, -4 }, { 2106, 10, -4 }, { 6855, 10, -4 }, { -16629, 10, -4 }, { -20939, 10, -4 }, { 2848, 10, -4 }, { 5549, 10, -4 }, { 1089, 10, -4 }, { -9201, 10, -4 }, { 1141, 10, -4 }, { 423, 10, -3 }, { 14864, 10, -4 }, { 5753, 10, -4 }, { 433, 10, -4 }, { 18866, 10, -4 }, { 1612, 10, -4 }, { 12864, 10, -4 }, { 24635, 10, -4 }, { 3832, 10, -4 }, { -182, 10, -4 }, { 6093, 10, -4 }, { -8202, 10, -4 }, { 4348, 10, -4 }, { -9948, 10, -4 }, { -3673, 10, -4 }, { -13712, 10, -4 }, { 546, 10, -4 }, { 11638, 10, -4 }, { 17028, 10, -4 }, { -21432, 10, -4 }, { -19466, 10, -4 }, { -2374, 10, -3 }, { -29282, 10, -4 }, { 8385, 10, -4 }, { -1907, 10, -4 }, { -377, 10, -4 }, { -1798, 10, -4 }, { 23606, 10, -4 }, { 8164, 10, -4 }, { 18739, 10, -4 }, { 10125, 10, -4 }, { 7353, 10, -4 }, { -8391, 10, -4 }, { -1652, 10, -4 }, { 19566, 10, -4 }, { 2432, 10, -3 }, { 11954, 10, -4 }, { 14251, 10, -4 }, { 32518, 10, -4 }, { 29073, 10, -4 }, { 392, 10, -3 }, { -13677, 10, -4 }, { 1266, 10, -3 }, { -13554, 10, -4 }, { 9309, 10, -4 }, { -16358, 10, -4 }, { -13936, 10, -4 }, { -24031, 10, -4 }, { -9549, 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 "0396648400000001" }, { 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 { 1154201, 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 { 56034, 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 { "10064457 181 17838055906042826680", "10190206 1 17974039368545472604", "10675989 125 18191025814015540685", "1100329 8 18412267212201283033", "11115154 58 17915429815400886093", "11513181 2 17914053092802684063", "11646440 116 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103 17532965781493561291", "58260988 647 13263774272797119736", "6086070 43 18270391837022973439", "6287921 2 17261330098106238305", "7471813 234 18270114742020912861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62599, 10, -2 }, { 1119, 10, -2 }, { 55, 10, -1 }, { 165, 10, -2 }, { 483, 10, -2 }, { 488, 10, -2 }, { 1, 10, -2 }, { -906, 10, -2 }, { 281, 10, -2 }, { 329, 10, -2 }, { -215, 10, -2 }, { -9, 10, -2 }, { 139, 10, -2 }, { -272, 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 { 1358799, 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 { 343, 10, 0 } } } } }, 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, 7, 9, 8, 4, 2, 6, 5, 3 } } } } }, 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 { "33", "1 -0.68", "11 0.3", "12 -0.14", "13 0.1", "14 0.28", "15 0.69", "16 -0.15", "17 0.3", "18 0.37", "19 -0.15", "2 -0.57", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "4 -0.66", "42 0.15", "47 0.37", "48 0.15", "5 -0.84", "57 0.15", "58 0.4", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "8 0.44", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "5 17 20 21 23 24 rings", "5 4 7 8 10 11 rings", "6 12 13 16 19 22 25 rings", "6 26 27 28 29 30 31 rings", "6 5 7 8 9 12 13 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }