PC-Compounds ::= { { id { id cid 70144374 }, 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, 77, 78 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 20, 35, 20, 33, 37, 34, 38, 37, 39, 38, 40, 12, 13, 14, 17, 31, 32, 10, 11, 12, 15, 16, 41, 13, 18, 20, 19, 17, 42, 43, 23, 25, 24, 26, 44, 45, 21, 46, 22, 47, 22, 48, 49, 27, 50, 28, 51, 29, 52, 30, 53, 33, 54, 34, 55, 33, 56, 34, 57, 58, 59, 60, 61, 62, 63, 36, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, 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 } }, 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, 77, 78 }, conformers { { x { { 24926, 10, -4 }, { 3821, 10, -4 }, { -61276, 10, -4 }, { 24684, 10, -4 }, { -78379, 10, -4 }, { 44424, 10, -4 }, { 10152, 10, -4 }, { 41293, 10, -4 }, { -1633, 10, -4 }, { -7751, 10, -4 }, { -3311, 10, -4 }, { 6694, 10, -4 }, { 4184, 10, -4 }, { 18825, 10, -4 }, { -22314, 10, -4 }, { 1073, 10, -4 }, { 3284, 10, -3 }, { -10511, 10, -4 }, { 4842, 10, -4 }, { 11215, 10, -4 }, { -9945, 10, -4 }, { -2381, 10, -4 }, { -2647, 10, -3 }, { -363, 10, -3 }, { -31252, 10, -4 }, { 13712, 10, -4 }, { -39565, 10, -4 }, { 4302, 10, -4 }, { -44345, 10, -4 }, { 21645, 10, -4 }, { 55444, 10, -4 }, { 38405, 10, -4 }, { -48502, 10, -4 }, { 1694, 10, -3 }, { 30673, 10, -4 }, { 45737, 10, -4 }, { 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{ 22467, 10, -4 }, { 12484, 10, -4 }, { 32072, 10, -4 }, { 32155, 10, -4 }, { -5045, 10, -4 }, { -15354, 10, -4 }, { 34399, 10, -4 }, { 26372, 10, -4 }, { 4544, 10, -3 }, { 3089, 10, -4 }, { 3971, 10, -3 }, { 49081, 10, -4 }, { 167, 10, -4 }, { -25876, 10, -4 }, { -12283, 10, -4 }, { -16128, 10, -4 }, { -1856, 10, -4 }, { -37173, 10, -4 }, { -14307, 10, -4 }, { -27423, 10, -4 }, { 38748, 10, -4 }, { 5531, 10, -3 }, { -9093, 10, -4 }, { -37947, 10, -4 }, { -7241, 10, -4 }, { -7012, 10, -4 }, { -5476, 10, -4 }, { -49154, 10, -4 }, { -392, 10, -4 }, { -6188, 10, -3 }, { -249, 10, -3 }, { 26128, 10, -4 }, { 41558, 10, -4 }, { 2454, 10, -3 }, { 3999, 10, -3 }, { 19214, 10, -4 }, { 5282, 10, -3 }, { 4278, 10, -3 }, { 59389, 10, -4 }, { 5838, 10, -4 }, { -25776, 10, -4 }, { -16404, 10, -4 }, { -8028, 10, -4 }, { 2473, 10, -4 }, { -45321, 10, -4 }, { -19956, 10, -4 }, { -27344, 10, -4 }, { 42726, 10, -4 }, { 4348, 10, -3 }, { 28051, 10, -4 }, { 6019, 10, -3 }, { 60247, 10, -4 }, { 57269, 10, -4 }, { -42, 10, -2 }, { -17333, 10, -4 }, { -9845, 10, -4 }, { 308, 10, -3 }, { -13881, 10, -4 }, { -9912, 10, -4 }, { 5441, 10, -4 }, { -48587, 10, -4 }, { -40863, 10, -4 }, { -371, 10, -3 }, { -1106, 10, -4 }, { 9983, 10, -4 }, { -71672, 10, -4 }, { -60513, 10, -4 }, { -54186, 10, -4 } }, z { { 12416, 10, -4 }, { 1991, 10, -3 }, { 5839, 10, -4 }, { -379, 10, -3 }, { 22121, 10, -4 }, { -7771, 10, -4 }, { 225, 10, -3 }, { 16155, 10, -4 }, { -8299, 10, -4 }, { -11976, 10, -4 }, { -15238, 10, -4 }, { 2403, 10, -4 }, { -8413, 10, -4 }, { 11913, 10, -4 }, { -7136, 10, -4 }, { -9755, 10, -4 }, { 6251, 10, -4 }, { -26704, 10, -4 }, { -12498, 10, -4 }, { 12223, 10, -4 }, { -30907, 10, -4 }, { -23897, 10, -4 }, { 5118, 10, -4 }, { -1899, 10, -4 }, { -15028, 10, -4 }, { -15607, 10, -4 }, { 9475, 10, -4 }, { 102, 10, -4 }, { -1067, 10, -3 }, { -13606, 10, -4 }, { 13138, 10, -4 }, { 16694, 10, -4 }, { 1582, 10, -4 }, { -5751, 10, -4 }, { 21835, 10, -4 }, { 20359, 10, -4 }, { 18497, 10, -4 }, { -10054, 10, -4 }, { 15743, 10, -4 }, { 4974, 10, -4 }, { -22963, 10, -4 }, { 21053, 10, -4 }, { 14661, 10, -4 }, { 3752, 10, -4 }, { -3189, 10, -4 }, { -32286, 10, -4 }, { -7105, 10, -4 }, { -39741, 10, -4 }, { -27335, 10, -4 }, { 11516, 10, -4 }, { 3081, 10, -4 }, { -24593, 10, -4 }, { -21796, 10, -4 }, { 19088, 10, -4 }, { 6273, 10, -4 }, { -1686, 10, -3 }, { -18451, 10, -4 }, { 3316, 10, -4 }, { 20717, 10, -4 }, { 13348, 10, -4 }, { 24139, 10, -4 }, { 705, 10, -3 }, { 19845, 10, -4 }, { 31981, 10, -4 }, { 19894, 10, -4 }, { 10188, 10, -4 }, { 22081, 10, -4 }, { 27431, 10, -4 }, { 26352, 10, -4 }, { 18525, 10, -4 }, { -20926, 10, -4 }, { -6552, 10, -4 }, { 1864, 10, -3 }, { 4863, 10, -4 }, { 18969, 10, -4 }, { 6203, 10, -4 }, { 12943, 10, -4 }, { 564, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042E517600000001" }, { 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 { 1328919, 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 { 55988, 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 18196627685248231898", "11297750 10 18191304875467907911", "11578080 2 18053655880693763477", "12539747 363 18196102035862605466", "14400156 96 18273492378213626219", "14918310 93 18341622507715650092", "16090146 7 17619328245120663639", "20739085 24 18335698398905058445", "21049683 271 18265071179100198126", "21639891 77 17905607696644485486", "57527358 35 15912186802116625374", "57527585 103 17759507881395828113", "9896288 288 17546164563918317962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 778, 10, 0 }, { 1256, 10, -2 }, { 939, 10, -2 }, { 255, 10, -2 }, { 2774, 10, -2 }, { 419, 10, -2 }, { -34, 10, -2 }, { 542, 10, -2 }, { 1236, 10, -2 }, { -2045, 10, -2 }, { -309, 10, -2 }, { 75, 10, -2 }, { -235, 10, -2 }, { 407, 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 { 165584, 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 { 4348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 12, 11, 14, 3, 7, 10, 8, 13, 4, 6, 9, 5 } } } } }, 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 -0.43", "10 0.47", "12 -0.24", "13 -0.15", "14 0.26", "15 -0.14", "16 -0.14", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.81", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.27", "32 0.27", "33 0.08", "34 0.08", "35 0.28", "37 0.56", "38 0.56", "39 0.28", "4 -0.36", "40 0.28", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.56", "7 0.05", "8 -0.81", "9 -0.18" } }, { 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 { 15, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "5 7 9 11 12 13 rings", "6 11 13 18 19 21 22 rings", "6 15 23 25 27 29 33 rings", "6 16 24 26 28 30 34 rings" } } }, count { heavy-atom 40, 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 1 } } }