PC-Compounds ::= { { id { id cid 60190912 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 13, 48, 26, 31, 6, 8, 10, 17, 7, 13, 32, 8, 14, 33, 17, 34, 10, 11, 12, 35, 15, 36, 37, 16, 38, 39, 40, 41, 18, 19, 16, 42, 43, 44, 45, 20, 46, 21, 47, 22, 49, 22, 50, 23, 24, 25, 26, 27, 28, 29, 51, 30, 52, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, triple, 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, double, single, single, single, single, triple, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 17, below 34, 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 }, conformers { { x { { 59233, 10, -4 }, { 26526, 10, -4 }, { -64291, 10, -4 }, { 39717, 10, -4 }, { 20183, 10, -4 }, { 30301, 10, -4 }, { 2177, 10, -3 }, { 30599, 10, -4 }, { 58144, 10, -4 }, { 5257, 10, -3 }, { 65393, 10, -4 }, { 68595, 10, -4 }, { 36735, 10, -4 }, { 6604, 10, -4 }, { 79555, 10, -4 }, { 81968, 10, -4 }, { 24822, 10, -4 }, { 568, 10, -4 }, { -1087, 10, -4 }, { -1316, 10, -3 }, { -14816, 10, -4 }, { -20853, 10, -4 }, { -34917, 10, -4 }, { -46742, 10, -4 }, { -60822, 10, -4 }, { -69218, 10, -4 }, { -66134, 10, -4 }, { -82924, 10, -4 }, { -7984, 10, -3 }, { -88236, 10, -4 }, { -60243, 10, -4 }, { 2652, 10, -3 }, { 23532, 10, -4 }, { 34787, 10, -4 }, { 50345, 10, -4 }, { 65713, 10, -4 }, { 60426, 10, -4 }, { 67899, 10, -4 }, { 67553, 10, -4 }, { 42558, 10, -4 }, { 43291, 10, -4 }, { 80036, 10, -4 }, { 8691, 10, -3 }, { 84337, 10, -4 }, { 90176, 10, -4 }, { 6102, 10, -4 }, { 3524, 10, -4 }, { 30929, 10, -4 }, { -17735, 10, -4 }, { -2068, 10, -3 }, { -59729, 10, -4 }, { -89531, 10, -4 }, { -83977, 10, -4 }, { -98908, 10, -4 }, { -56173, 10, -4 }, { -5247, 10, -3 }, { -68831, 10, -4 } }, y { { -12711, 10, -4 }, { -36022, 10, -4 }, { 10676, 10, -4 }, { -4506, 10, -4 }, { 20929, 10, -4 }, { -15493, 10, -4 }, { -6413, 10, -4 }, { 5381, 10, -4 }, { 10542, 10, -4 }, { -3346, 10, -4 }, { 12669, 10, -4 }, { 12744, 10, -4 }, { -27594, 10, -4 }, { -5419, 10, -4 }, { 17025, 10, -4 }, { 10865, 10, -4 }, { 14005, 10, -4 }, { -13655, 10, -4 }, { 3717, 10, -4 }, { -12756, 10, -4 }, { 4616, 10, -4 }, { -3618, 10, -4 }, { -2701, 10, -4 }, { -1929, 10, -4 }, { -101, 10, -3 }, { 5247, 10, -4 }, { -6483, 10, -4 }, { 6034, 10, -4 }, { -5694, 10, -4 }, { 565, 10, -4 }, { 24336, 10, -4 }, { -17639, 10, -4 }, { -8709, 10, -4 }, { 10837, 10, -4 }, { 18056, 10, -4 }, { 3478, 10, -4 }, { 20294, 10, -4 }, { 23072, 10, -4 }, { 6173, 10, -4 }, { -33291, 10, -4 }, { -24865, 10, -4 }, { 27961, 10, -4 }, { 13768, 10, -4 }, { 208, 10, -4 }, { 15724, 10, -4 }, { -21046, 10, -4 }, { 10162, 10, -4 }, { -4373, 10, -3 }, { -19275, 10, -4 }, { 11785, 10, -4 }, { -11397, 10, -4 }, { 10886, 10, -4 }, { -9953, 10, -4 }, { 1177, 10, -4 }, { 2707, 10, -3 }, { 25842, 10, -4 }, { 3078, 10, -3 } }, z { { 9317, 10, -4 }, { -11816, 10, -4 }, { -16111, 10, -4 }, { 432, 10, -4 }, { 13165, 10, -4 }, { -262, 10, -4 }, { -9203, 10, -4 }, { -4961, 10, -4 }, { 4208, 10, -4 }, { 4936, 10, -4 }, { -9129, 10, -4 }, { 15156, 10, -4 }, { -6629, 10, -4 }, { -6657, 10, -4 }, { -5523, 10, -4 }, { 8139, 10, -4 }, { 5093, 10, -4 }, { 2845, 10, -4 }, { -13864, 10, -4 }, { 5141, 10, -4 }, { -11568, 10, -4 }, { -2065, 10, -4 }, { 283, 10, -4 }, { 2257, 10, -4 }, { 4603, 10, -4 }, { -4612, 10, -4 }, { 16283, 10, -4 }, { -2146, 10, -4 }, { 18749, 10, -4 }, { 9535, 10, -4 }, { -15594, 10, -4 }, { 9792, 10, -4 }, { -19859, 10, -4 }, { -13496, 10, -4 }, { 5564, 10, -4 }, { -15106, 10, -4 }, { -15225, 10, -4 }, { 18809, 10, -4 }, { 23847, 10, -4 }, { 684, 10, -4 }, { -14976, 10, -4 }, { -4856, 10, -4 }, { -12936, 10, -4 }, { 716, 10, -3 }, { 13491, 10, -4 }, { 8521, 10, -4 }, { -213, 10, -2 }, { -15787, 10, -4 }, { 12546, 10, -4 }, { -17268, 10, -4 }, { 2357, 10, -3 }, { -9281, 10, -4 }, { 27843, 10, -4 }, { 11455, 10, -4 }, { -25368, 10, -4 }, { -8038, 10, -4 }, { -13462, 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 "039670C000000001" }, { 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 { 820888, 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 { 45674, 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 { "10 15 18261111881115663843", "10162869 55 18270955847758885847", "10165383 225 18341896320887376988", "10299344 5 13551191087326412961", "10533779 47 18260835847525434266", "10625338 86 18343298167473690337", "106641 1 17458346376628020536", "11181472 205 16772968999336670603", "11315181 36 17346881157650983651", "11456790 92 18261380145121515608", "12664476 115 18335136502073394129", "14118638 360 17988649549446282481", "14251764 18 18261110798520044175", "14849402 71 18272934968045960697", "15183329 4 17060339622189229385", "15247644 1 13262398882588339441", "15419008 47 18334292055468264733", "15419008 91 17822279163887784485", "15439362 3 17414138433713895264", "1577012 14 16845573093898668567", "15840311 113 17749677385252181500", "16090146 7 15266791025595537279", "1754911 235 15985386690062555465", "18608769 82 18187363246868553509", "19315958 150 18409736157444755258", "19841028 212 14635415066638564912", "20157964 124 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-262, 10, -2 }, { -71, 10, -2 }, { 102, 10, -2 }, { -21, 10, -2 }, { 267, 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 { 1314677, 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 { 335, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 22, 40, 44, 24, 11, 31, 15, 39, 47, 6, 38, 14, 16, 33, 2, 36, 46, 35, 23, 10, 45, 12, 27, 30, 19, 18, 5, 13, 28, 48, 32, 34, 9, 20, 29, 41, 8, 7, 25, 17, 26, 21, 4, 43, 3, 37 } } } } }, 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 { "36", "1 -0.57", "10 0.57", "13 0.28", "14 -0.11", "17 0.38", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.07", "23 -0.07", "24 -0.07", "25 0.07", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.51", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.22", "7 0.11", "8 0.41", "9 0.06" } }, { 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 { 68, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 14 18 19 20 21 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, 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 1 } } }