PC-Compounds ::= { { id { id cid 70167613 }, 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 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 23, 35, 9, 12, 13, 10, 14, 40, 11, 12, 23, 27, 51, 26, 35, 58, 35, 36, 65, 10, 11, 37, 38, 15, 17, 16, 39, 18, 41, 42, 20, 21, 19, 23, 19, 43, 22, 44, 45, 46, 24, 47, 25, 48, 28, 29, 26, 49, 26, 50, 30, 52, 53, 31, 54, 32, 55, 34, 56, 57, 33, 59, 33, 60, 61, 62, 63, 64, 66, 67, 68 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 53566, 10, -4 }, { -65539, 10, -4 }, { 18273, 10, -4 }, { 1358, 10, -4 }, { 6105, 10, -4 }, { 65049, 10, -4 }, { -58001, 10, -4 }, { -80631, 10, -4 }, { 5166, 10, -4 }, { 925, 10, -4 }, { -208, 10, -3 }, { 18333, 10, -4 }, { 29805, 10, -4 }, { -2804, 10, -4 }, { -1633, 10, -3 }, { 41703, 10, -4 }, { 31023, 10, -4 }, { -2472, 10, -4 }, { 42242, 10, -4 }, { -22178, 10, -4 }, { -24373, 10, -4 }, { -6986, 10, -4 }, { 53838, 10, -4 }, { -36067, 10, -4 }, { -38262, 10, -4 }, { -44109, 10, -4 }, { 78221, 10, -4 }, { 232, 10, -3 }, { -20473, 10, -4 }, { 86138, 10, -4 }, { -186, 10, -3 }, { -24655, 10, -4 }, { -15347, 10, -4 }, { 88434, 10, -4 }, { -6774, 10, -3 }, { -92591, 10, -4 }, { 7335, 10, -4 }, { -9227, 10, -4 }, { 28678, 10, -4 }, { -4812, 10, -4 }, { -1296, 10, -3 }, { 3825, 10, -4 }, { 31478, 10, -4 }, { 7662, 10, -4 }, { -8876, 10, -4 }, { 51695, 10, -4 }, { -16056, 10, -4 }, { -20033, 10, -4 }, { -40488, 10, -4 }, { -43808, 10, -4 }, { 64278, 10, -4 }, { 77188, 10, -4 }, { 83436, 10, -4 }, { 12852, 10, -4 }, { -27821, 10, -4 }, { 95844, 10, -4 }, { 80898, 10, -4 }, { -61542, 10, -4 }, { 5384, 10, -4 }, { -35157, 10, -4 }, { -18603, 10, -4 }, { 78998, 10, -4 }, { 93591, 10, -4 }, { 94625, 10, -4 }, { -81673, 10, -4 }, { -9091, 10, -3 }, { -100645, 10, -4 }, { -95213, 10, -4 } }, y { { -8478, 10, -4 }, { 9741, 10, -4 }, { 13806, 10, -4 }, { -13048, 10, -4 }, { 32031, 10, -4 }, { 1136, 10, -3 }, { 25901, 10, -4 }, { 22625, 10, -4 }, { 10326, 10, -4 }, { -3139, 10, -4 }, { 21666, 10, -4 }, { 27153, 10, -4 }, { 6113, 10, -4 }, { -26083, 10, -4 }, { 2275, 10, -3 }, { 11795, 10, -4 }, { 33057, 10, -4 }, { -36473, 10, -4 }, { 25716, 10, -4 }, { 32015, 10, -4 }, { 14536, 10, -4 }, { -50014, 10, -4 }, { 377, 10, -3 }, { 33068, 10, -4 }, { 15587, 10, -4 }, { 24854, 10, -4 }, { 5722, 10, -4 }, { -59039, 10, -4 }, { -53512, 10, -4 }, { 4907, 10, -4 }, { -71561, 10, -4 }, { -66033, 10, -4 }, { -75058, 10, -4 }, { 18546, 10, -4 }, { 18565, 10, -4 }, { 16827, 10, -4 }, { -6423, 10, -4 }, { -2676, 10, -4 }, { -418, 10, -3 }, { -10107, 10, -4 }, { -25509, 10, -4 }, { -29338, 10, -4 }, { 43373, 10, -4 }, { -37272, 10, -4 }, { -33303, 10, -4 }, { 30331, 10, -4 }, { 38484, 10, -4 }, { 7349, 10, -4 }, { 40329, 10, -4 }, { 8916, 10, -4 }, { 21334, 10, -4 }, { -4292, 10, -4 }, { 12016, 10, -4 }, { -56421, 10, -4 }, { -46559, 10, -4 }, { 237, 10, -4 }, { -1518, 10, -4 }, { 32868, 10, -4 }, { -78587, 10, -4 }, { -68756, 10, -4 }, { -84807, 10, -4 }, { 23223, 10, -4 }, { 25278, 10, -4 }, { 17518, 10, -4 }, { 30288, 10, -4 }, { 6345, 10, -4 }, { 17633, 10, -4 }, { 22456, 10, -4 } }, z { { 895, 10, -4 }, { -11202, 10, -4 }, { 1964, 10, -4 }, { -2488, 10, -4 }, { -2533, 10, -4 }, { 5175, 10, -4 }, { 4132, 10, -4 }, { 656, 10, -4 }, { 4001, 10, -4 }, { 8353, 10, -4 }, { 1178, 10, -4 }, { -2011, 10, -4 }, { 3372, 10, -4 }, { 2374, 10, -4 }, { 1925, 10, -4 }, { 774, 10, -4 }, { -4735, 10, -4 }, { -884, 10, -3 }, { -3407, 10, -4 }, { 10558, 10, -4 }, { -5975, 10, -4 }, { -3975, 10, -4 }, { 2236, 10, -4 }, { 1129, 10, -3 }, { -5243, 10, -4 }, { 339, 10, -3 }, { 7097, 10, -4 }, { 1174, 10, -4 }, { -4622, 10, -4 }, { -59, 10, -2 }, { 5677, 10, -4 }, { -117, 10, -4 }, { 5031, 10, -4 }, { -12255, 10, -4 }, { -294, 10, -3 }, { -5007, 10, -4 }, { 16637, 10, -4 }, { 12485, 10, -4 }, { 6555, 10, -4 }, { -10053, 10, -4 }, { 6501, 10, -4 }, { 10492, 10, -4 }, { -8044, 10, -4 }, { -12992, 10, -4 }, { -17179, 10, -4 }, { -6029, 10, -4 }, { 16798, 10, -4 }, { -1288, 10, -3 }, { 18065, 10, -4 }, { -1169, 10, -3 }, { 6821, 10, -4 }, { 11414, 10, -4 }, { 14386, 10, -4 }, { 1746, 10, -4 }, { -8595, 10, -4 }, { -3872, 10, -4 }, { -13075, 10, -4 }, { 10642, 10, -4 }, { 9691, 10, -4 }, { -614, 10, -4 }, { 8539, 10, -4 }, { -15233, 10, -4 }, { -5333, 10, -4 }, { -21224, 10, -4 }, { 7233, 10, -4 }, { -76, 10, -2 }, { 2328, 10, -4 }, { -14, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EAC3D00000001" }, { 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 { 771803, 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 { 66135, 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 { "10050765 1 18122906693058100184", "102385 1 17906171003344586112", "10319688 140 18194119608825369211", "10940486 97 18262243330463729388", "11062273 19 17687173198006801580", "11135926 11 18338508661222729109", "11136131 41 18264485079911523611", "11719270 70 18339073801139966257", "11991303 11 18187931723922580822", "13540713 5 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{ 2022, 10, -2 }, { 1122, 10, -2 }, { 9, 10, -1 }, { 115, 10, -1 }, { 3727, 10, -2 }, { 1, 10, -2 }, { -2566, 10, -2 }, { 42, 10, -1 }, { -1379, 10, -2 }, { -107, 10, -2 }, { 8, 10, -2 }, { -18, 10, -2 }, { -79, 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 { 1496275, 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 { 3881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 43, 21, 29, 34, 18, 5, 28, 25, 22, 20, 30, 16, 24, 37, 15, 4, 17, 27, 47, 40, 45, 39, 31, 44, 19, 32, 38, 8, 36, 13, 2, 11, 6, 7, 10, 41, 46, 23, 35, 3, 33, 26, 9, 12, 14 } } } } }, 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 -0.57", "10 0.45", "11 0.17", "12 0.14", "13 -0.18", "14 0.27", "15 0.05", "16 0.01", "17 -0.11", "18 0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.62", "24 -0.15", "25 -0.15", "26 0.12", "27 0.3", "28 -0.15", "29 -0.15", "3 0.33", "31 -0.15", "32 -0.15", "33 -0.15", "35 0.69", "36 0.3", "39 0.15", "4 -0.9", "40 0.36", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "54 0.15", "55 0.15", "58 0.37", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "65 0.37", "7 -0.55", "8 -0.73", "9 -0.33" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 34 hydrophobe", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "1 8 donor", "3 3 5 12 cation", "5 3 5 9 11 12 rings", "6 15 20 21 24 25 26 rings", "6 22 28 29 31 32 33 rings", "6 3 12 13 16 17 19 rings" } } }, count { heavy-atom 36, 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 6 } } }