PC-Compounds ::= { { id { id cid 54725343 }, 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 }, element { 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 11, 55, 12, 56, 13, 14, 13, 18, 24, 14, 19, 25, 8, 9, 10, 35, 11, 13, 12, 14, 17, 20, 15, 16, 18, 22, 19, 23, 21, 28, 26, 27, 29, 36, 30, 37, 31, 38, 32, 39, 40, 41, 42, 43, 44, 45, 33, 46, 34, 47, 48, 49, 50, 30, 51, 52, 33, 53, 34, 54, 57, 58 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -4096, 10, -4 }, { 1663, 10, -3 }, { -23405, 10, -4 }, { 8069, 10, -4 }, { -36921, 10, -4 }, { 26313, 10, -4 }, { -533, 10, -4 }, { -13119, 10, -4 }, { 11694, 10, -4 }, { 229, 10, -4 }, { -14285, 10, -4 }, { 19248, 10, -4 }, { -24843, 10, -4 }, { 15169, 10, -4 }, { -26939, 10, -4 }, { 31336, 10, -4 }, { 6183, 10, -4 }, { -38157, 10, -4 }, { 34575, 10, -4 }, { -5131, 10, -4 }, { 6775, 10, -4 }, { -28143, 10, -4 }, { 39875, 10, -4 }, { -48641, 10, -4 }, { 29784, 10, -4 }, { -50336, 10, -4 }, { 46014, 10, -4 }, { 11991, 10, -4 }, { -4541, 10, -4 }, { 1412, 10, -4 }, { -40265, 10, -4 }, { 51202, 10, -4 }, { -51378, 10, -4 }, { 54234, 10, -4 }, { -945, 10, -4 }, { -9841, 10, -4 }, { 1137, 10, -3 }, { -19697, 10, -4 }, { 38012, 10, -4 }, { -56606, 10, -4 }, { -51957, 10, -4 }, { -46375, 10, -4 }, { 29682, 10, -4 }, { 39654, 10, -4 }, { 22614, 10, -4 }, { -59278, 10, -4 }, { 48884, 10, -4 }, { 17257, 10, -4 }, { 411, 10, -3 }, { 19346, 10, -4 }, { -87, 10, -2 }, { 1874, 10, -4 }, { -40981, 10, -4 }, { 57632, 10, -4 }, { -7708, 10, -4 }, { 18098, 10, -4 }, { -60846, 10, -4 }, { 63035, 10, -4 } }, y { { -11186, 10, -4 }, { 7916, 10, -4 }, { 15089, 10, -4 }, { -5529, 10, -4 }, { -304, 10, -4 }, { -14806, 10, -4 }, { 10159, 10, -4 }, { 2417, 10, -4 }, { 1667, 10, -4 }, { 22908, 10, -4 }, { -7194, 10, -4 }, { 1001, 10, -4 }, { 6281, 10, -4 }, { -6447, 10, -4 }, { -1448, 10, -3 }, { -7396, 10, -4 }, { 344, 10, -2 }, { -10762, 10, -4 }, { -15352, 10, -4 }, { 23047, 10, -4 }, { 46032, 10, -4 }, { -25171, 10, -4 }, { -7586, 10, -4 }, { 3467, 10, -4 }, { -23106, 10, -4 }, { -17561, 10, -4 }, { -23548, 10, -4 }, { 34493, 10, -4 }, { 34679, 10, -4 }, { 46171, 10, -4 }, { -31842, 10, -4 }, { -15716, 10, -4 }, { -27992, 10, -4 }, { -23748, 10, -4 }, { 13206, 10, -4 }, { 14482, 10, -4 }, { 55076, 10, -4 }, { -28661, 10, -4 }, { -1377, 10, -4 }, { 6875, 10, -4 }, { -5114, 10, -4 }, { 11634, 10, -4 }, { -33652, 10, -4 }, { -20209, 10, -4 }, { -21846, 10, -4 }, { -15006, 10, -4 }, { -29906, 10, -4 }, { 43886, 10, -4 }, { 33552, 10, -4 }, { 26492, 10, -4 }, { 34791, 10, -4 }, { 55226, 10, -4 }, { -4004, 10, -3 }, { -15736, 10, -4 }, { -12392, 10, -4 }, { 1978, 10, -4 }, { -33143, 10, -4 }, { -30106, 10, -4 } }, z { { 13617, 10, -4 }, { 17293, 10, -4 }, { -21059, 10, -4 }, { -27558, 10, -4 }, { -10183, 10, -4 }, { -16652, 10, -4 }, { -7025, 10, -4 }, { -4069, 10, -4 }, { -5419, 10, -4 }, { 1118, 10, -4 }, { 5217, 10, -4 }, { 5647, 10, -4 }, { -12549, 10, -4 }, { -17517, 10, -4 }, { 7152, 10, -4 }, { 6173, 10, -4 }, { -4083, 10, -4 }, { -482, 10, -4 }, { -4972, 10, -4 }, { 13993, 10, -4 }, { 3593, 10, -4 }, { 16233, 10, -4 }, { 17366, 10, -4 }, { -18073, 10, -4 }, { -2818, 10, -3 }, { 1456, 10, -4 }, { -4459, 10, -4 }, { -17841, 10, -4 }, { 21671, 10, -4 }, { 1647, 10, -3 }, { 17987, 10, -4 }, { 17688, 10, -4 }, { 10647, 10, -4 }, { 6801, 10, -4 }, { -17526, 10, -4 }, { 18653, 10, -4 }, { -305, 10, -4 }, { 22121, 10, -4 }, { 26092, 10, -4 }, { -11385, 10, -4 }, { -24003, 10, -4 }, { -24985, 10, -4 }, { -25253, 10, -4 }, { -31918, 10, -4 }, { -36343, 10, -4 }, { -4157, 10, -4 }, { -12787, 10, -4 }, { -19884, 10, -4 }, { -25382, 10, -4 }, { -19118, 10, -4 }, { 31703, 10, -4 }, { 22449, 10, -4 }, { 25074, 10, -4 }, { 26439, 10, -4 }, { 22556, 10, -4 }, { 24842, 10, -4 }, { 11975, 10, -4 }, { 6996, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03430ADF00000002" }, { 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 { 1282366, 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 { 45721, 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 18051980212093659601", "10165383 225 17330574540342614693", "10305334 12 16684820924489635418", "10721379 63 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-1291, 10, -2 }, { -151, 10, -2 }, { -38, 10, -2 }, { -209, 10, -2 }, { -58, 10, -2 }, { -1, 10, -1 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 149495, 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 { 3492, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 6, 4, 8, 1, 5, 7 } } } } }, 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 { "48", "1 -0.53", "10 -0.14", "11 0.05", "12 0.05", "13 0.62", "14 0.62", "15 0.03", "16 0.03", "17 -0.14", "18 0.12", "19 0.12", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.3", "25 0.3", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "46 0.15", "47 0.15", "5 -0.48", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.45", "56 0.45", "57 0.15", "58 0.15", "6 -0.48", "7 0.42", "8 -0.12", "9 -0.12" } }, { 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 { 3, 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 { "9", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 10 17 20 21 29 30 rings", "6 15 18 22 26 31 33 rings", "6 16 19 23 27 32 34 rings", "6 5 8 11 13 15 18 rings", "6 6 9 12 14 16 19 rings" } } }, count { heavy-atom 34, 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 } } }