PC-Compounds ::= { { id { id cid 72676430 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 27, 28, 28, 30, 30, 30, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 22, 56, 23, 25, 29, 34, 10, 32, 12, 16, 23, 18, 19, 25, 17, 21, 48, 25, 31, 57, 33, 12, 13, 14, 15, 37, 38, 17, 20, 18, 39, 40, 19, 41, 42, 17, 22, 43, 44, 45, 46, 47, 21, 24, 26, 49, 50, 27, 28, 51, 29, 52, 30, 53, 54, 29, 55, 58, 59, 60, 32, 33, 35, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 17, bottom 22, below 43, parity any, 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 }, conformers { { x { { -60573, 10, -4 }, { -38448, 10, -4 }, { 37464, 10, -4 }, { -21711, 10, -4 }, { 64578, 10, -4 }, { -27743, 10, -4 }, { 19579, 10, -4 }, { -37939, 10, -4 }, { 40276, 10, -4 }, { 69949, 10, -4 }, { -8726, 10, -4 }, { -169, 10, -2 }, { -18518, 10, -4 }, { -1026, 10, -4 }, { 1359, 10, -4 }, { -38229, 10, -4 }, { -31635, 10, -4 }, { 10678, 10, -4 }, { 13116, 10, -4 }, { -16706, 10, -4 }, { -29072, 10, -4 }, { -48766, 10, -4 }, { -29362, 10, -4 }, { -5789, 10, -4 }, { 3294, 10, -3 }, { -3109, 10, -3 }, { -19249, 10, -4 }, { -7653, 10, -4 }, { -20142, 10, -4 }, { -22672, 10, -4 }, { 51012, 10, -4 }, { 53304, 10, -4 }, { 61676, 10, -4 }, { -34755, 10, -4 }, { 46332, 10, -4 }, { 6444, 10, -3 }, { -10253, 10, -4 }, { -21909, 10, -4 }, { -7856, 10, -4 }, { 3071, 10, -4 }, { 5464, 10, -4 }, { -3757, 10, -4 }, { -43072, 10, -4 }, { 16009, 10, -4 }, { 7224, 10, -4 }, { 9898, 10, -4 }, { 20041, 10, -4 }, { -47616, 10, -4 }, { -45476, 10, -4 }, { -51243, 10, -4 }, { 4119, 10, -4 }, { -41019, 10, -4 }, { -9301, 10, -4 }, { -19318, 10, -4 }, { 819, 10, -4 }, { -6715, 10, -3 }, { 39162, 10, -4 }, { -32576, 10, -4 }, { -15367, 10, -4 }, { -22562, 10, -4 }, { -42035, 10, -4 }, { -37922, 10, -4 }, { -34199, 10, -4 }, { 49339, 10, -4 }, { 48711, 10, -4 }, { 35472, 10, -4 }, { 653, 10, -2 }, { 5634, 10, -3 }, { 73768, 10, -4 } }, y { { 821, 10, -3 }, { 36925, 10, -4 }, { 6043, 10, -4 }, { -58063, 10, -4 }, { -15898, 10, -4 }, { 23455, 10, -4 }, { 14305, 10, -4 }, { -12059, 10, -4 }, { 10248, 10, -4 }, { -6286, 10, -4 }, { 7986, 10, -4 }, { 21165, 10, -4 }, { -3054, 10, -4 }, { 4485, 10, -4 }, { 10125, 10, -4 }, { 13025, 10, -4 }, { -315, 10, -4 }, { 13934, 10, -4 }, { 19165, 10, -4 }, { -17201, 10, -4 }, { -22523, 10, -4 }, { 14939, 10, -4 }, { 35164, 10, -4 }, { -26089, 10, -4 }, { 9975, 10, -4 }, { -36169, 10, -4 }, { 46121, 10, -4 }, { -3976, 10, -3 }, { -44715, 10, -4 }, { 5809, 10, -3 }, { 1749, 10, -4 }, { -10996, 10, -4 }, { 4162, 10, -4 }, { -62517, 10, -4 }, { -19972, 10, -4 }, { 16351, 10, -4 }, { 29773, 10, -4 }, { 20568, 10, -4 }, { 4441, 10, -4 }, { -5647, 10, -4 }, { 418, 10, -4 }, { 14205, 10, -4 }, { 13797, 10, -4 }, { 10568, 10, -4 }, { 2414, 10, -3 }, { 29468, 10, -4 }, { 19475, 10, -4 }, { -12924, 10, -4 }, { 11036, 10, -4 }, { 2554, 10, -3 }, { -22509, 10, -4 }, { -3938, 10, -3 }, { 4246, 10, -3 }, { 4908, 10, -3 }, { -46507, 10, -4 }, { 9583, 10, -4 }, { 18332, 10, -4 }, { 62083, 10, -4 }, { 66084, 10, -4 }, { 55593, 10, -4 }, { -60671, 10, -4 }, { -58277, 10, -4 }, { -7337, 10, -3 }, { -17926, 10, -4 }, { -30444, 10, -4 }, { -18889, 10, -4 }, { 2503, 10, -3 }, { 18266, 10, -4 }, { 15551, 10, -4 } }, z { { -5512, 10, -4 }, { 16239, 10, -4 }, { -22951, 10, -4 }, { 5887, 10, -4 }, { 463, 10, -3 }, { 599, 10, -4 }, { -10869, 10, -4 }, { 357, 10, -3 }, { -313, 10, -4 }, { 13108, 10, -4 }, { -6596, 10, -4 }, { -9245, 10, -4 }, { -2825, 10, -4 }, { -19676, 10, -4 }, { 5083, 10, -4 }, { 1441, 10, -4 }, { 592, 10, -4 }, { -22471, 10, -4 }, { 1372, 10, -4 }, { -1184, 10, -4 }, { 2634, 10, -4 }, { -9461, 10, -4 }, { 8073, 10, -4 }, { -2355, 10, -4 }, { -12167, 10, -4 }, { 5033, 10, -4 }, { 5875, 10, -4 }, { 2, 10, -3 }, { 3619, 10, -4 }, { 14414, 10, -4 }, { 3337, 10, -4 }, { -113, 10, -3 }, { 1217, 10, -3 }, { 9543, 10, -4 }, { -10444, 10, -4 }, { 1996, 10, -3 }, { -9881, 10, -4 }, { -19003, 10, -4 }, { -28265, 10, -4 }, { -19087, 10, -4 }, { 8174, 10, -4 }, { 1389, 10, -3 }, { 11264, 10, -4 }, { -31417, 10, -4 }, { -24439, 10, -4 }, { -437, 10, -4 }, { 9802, 10, -4 }, { 6359, 10, -4 }, { -19156, 10, -4 }, { -10669, 10, -4 }, { -4985, 10, -4 }, { 7928, 10, -4 }, { 8586, 10, -4 }, { -4664, 10, -4 }, { -943, 10, -4 }, { -1254, 10, -3 }, { 5732, 10, -4 }, { 11969, 10, -4 }, { 12799, 10, -4 }, { 25081, 10, -4 }, { 1569, 10, -4 }, { 19134, 10, -4 }, { 10892, 10, -4 }, { -20761, 10, -4 }, { -8298, 10, -4 }, { -9655, 10, -4 }, { 1334, 10, -3 }, { 27073, 10, -4 }, { 25641, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F44E00000001" }, { 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 { 918142, 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 { 76299, 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 { "10074138 170 18413112753537802737", "10622 236 17823974748241261630", "11049842 53 17977135408030293204", "11093857 5 18411427220215665422", 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"Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3762, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 145, 63, 66, 73, 50, 27, 56, 74, 114, 128, 18, 42, 142, 12, 75, 32, 61, 62, 131, 120, 58, 16, 89, 65, 111, 43, 122, 22, 46, 117, 5, 21, 112, 126, 152, 52, 144, 106, 141, 24, 35, 99, 41, 138, 71, 60, 134, 140, 123, 100, 86, 104, 54, 28, 51, 91, 132, 109, 136, 98, 76, 57, 36, 139, 113, 146, 17, 135, 72, 67, 45, 107, 147, 125, 68, 53, 94, 37, 64, 102, 133, 124, 14, 118, 26, 96, 130, 148, 79, 15, 97, 93, 83, 127, 80, 103, 129, 59, 82, 31, 108, 11, 90, 6, 34, 40, 88, 137, 150, 47, 78, 85, 95, 116, 25, 29, 48, 70, 87, 55, 143, 4, 84, 19, 13, 39, 23, 9, 105, 3, 30, 77, 33, 119, 69, 7, 149, 101, 20, 110, 49, 10, 115, 121, 151, 81, 44, 38, 2, 8, 92 } } } } }, 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 { "38", "1 -0.68", "10 -0.41", "11 0.18", "12 0.3", "13 -0.18", "16 0.48", "17 -0.33", "18 0.3", "19 0.3", "2 -0.57", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.69", "26 -0.15", "27 0.06", "28 -0.15", "29 0.08", "3 -0.57", "31 0.06", "32 -0.04", "33 0.11", "34 0.28", "35 0.18", "36 0.18", "4 -0.36", "48 0.27", "5 -0.02", "51 0.15", "52 0.15", "55 0.15", "56 0.4", "57 0.37", "6 -0.66", "7 -0.66", "8 0.03", "9 -0.49" } }, { 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 { 86, 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 { "15", "1 1 acceptor", "1 1 donor", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "5 5 10 31 32 33 rings", "5 8 13 17 20 21 rings", "6 20 21 24 26 28 29 rings", "6 6 11 12 13 16 17 rings", "6 7 11 14 15 18 19 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }