PC-Compounds ::= { { id { id cid 16362 }, 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 }, element { f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 34, 16, 10, 11, 12, 7, 14, 16, 16, 18, 51, 8, 9, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 44, 45, 15, 46, 47, 18, 19, 17, 48, 49, 20, 21, 50, 22, 23, 52, 25, 27, 26, 28, 24, 53, 24, 54, 55, 29, 56, 30, 57, 31, 58, 32, 59, 33, 60, 34, 61, 33, 62, 34, 63 }, order { single, 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, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -63681, 10, -4 }, { -30087, 10, -4 }, { 27708, 10, -4 }, { 5967, 10, -4 }, { 41091, 10, -4 }, { 49856, 10, -4 }, { 32093, 10, -4 }, { 1959, 10, -3 }, { 28186, 10, -4 }, { 952, 10, -3 }, { 1784, 10, -3 }, { -4038, 10, -4 }, { -16513, 10, -4 }, { 54164, 10, -4 }, { -22662, 10, -4 }, { 3811, 10, -3 }, { -35938, 10, -4 }, { 59489, 10, -4 }, { 6149, 10, -3 }, { -43471, 10, -4 }, { -34352, 10, -4 }, { 72278, 10, -4 }, { 74513, 10, -4 }, { 79847, 10, -4 }, { -5722, 10, -3 }, { -35654, 10, -4 }, { -36262, 10, -4 }, { -31662, 10, -4 }, { -64104, 10, -4 }, { -34201, 10, -4 }, { -43146, 10, -4 }, { -30207, 10, -4 }, { -57068, 10, -4 }, { -31476, 10, -4 }, { 37095, 10, -4 }, { 22377, 10, -4 }, { 14687, 10, -4 }, { 24049, 10, -4 }, { 37087, 10, -4 }, { 13626, 10, -4 }, { 948, 10, -4 }, { 14967, 10, -4 }, { 22403, 10, -4 }, { -6882, 10, -4 }, { -89, 10, -4 }, { -14558, 10, -4 }, { -23855, 10, -4 }, { -24437, 10, -4 }, { -15417, 10, -4 }, { -42422, 10, -4 }, { 51138, 10, -4 }, { 57575, 10, -4 }, { 76359, 10, -4 }, { 80646, 10, -4 }, { 90002, 10, -4 }, { -62776, 10, -4 }, { -37826, 10, -4 }, { -25446, 10, -4 }, { -30335, 10, -4 }, { -74943, 10, -4 }, { -35202, 10, -4 }, { -37673, 10, -4 }, { -28028, 10, -4 } }, y { { -39019, 10, -4 }, { 472, 10, -2 }, { -21518, 10, -4 }, { -1759, 10, -4 }, { -5254, 10, -4 }, { -16485, 10, -4 }, { -619, 10, -4 }, { 5665, 10, -4 }, { -11991, 10, -4 }, { 9698, 10, -4 }, { -7368, 10, -4 }, { 2142, 10, -4 }, { 7643, 10, -4 }, { -638, 10, -4 }, { -2807, 10, -4 }, { -1523, 10, -3 }, { 1997, 10, -4 }, { -7585, 10, -4 }, { 8899, 10, -4 }, { -9137, 10, -4 }, { 14251, 10, -4 }, { -5389, 10, -4 }, { 11307, 10, -4 }, { 424, 10, -3 }, { -8515, 10, -4 }, { 26775, 10, -4 }, { -19434, 10, -4 }, { 12423, 10, -4 }, { -18694, 10, -4 }, { 37994, 10, -4 }, { -29613, 10, -4 }, { 2364, 10, -3 }, { -29243, 10, -4 }, { 36427, 10, -4 }, { 7089, 10, -4 }, { 14485, 10, -4 }, { -1258, 10, -4 }, { -20499, 10, -4 }, { -1575, 10, -3 }, { 17923, 10, -4 }, { 1362, 10, -3 }, { -16032, 10, -4 }, { -17, 10, -4 }, { -6565, 10, -4 }, { 9715, 10, -4 }, { 17193, 10, -4 }, { 9926, 10, -4 }, { -12054, 10, -4 }, { -5108, 10, -4 }, { 4852, 10, -4 }, { -22762, 10, -4 }, { 14426, 10, -4 }, { -10823, 10, -4 }, { 18741, 10, -4 }, { 6339, 10, -4 }, { -335, 10, -4 }, { 28114, 10, -4 }, { -20028, 10, -4 }, { 2689, 10, -4 }, { -18408, 10, -4 }, { 4795, 10, -3 }, { -3781, 10, -3 }, { 2243, 10, -3 } }, z { { -16544, 10, -4 }, { -2284, 10, -3 }, { -11571, 10, -4 }, { 22855, 10, -4 }, { -533, 10, -4 }, { -18157, 10, -4 }, { 9733, 10, -4 }, { 3583, 10, -4 }, { 19175, 10, -4 }, { 14368, 10, -4 }, { 2945, 10, -3 }, { 32788, 10, -4 }, { 25877, 10, -4 }, { -2558, 10, -4 }, { 16454, 10, -4 }, { -10205, 10, -4 }, { 10042, 10, -4 }, { -13402, 10, -4 }, { 4196, 10, -4 }, { 2824, 10, -4 }, { 1129, 10, -4 }, { -18019, 10, -4 }, { -307, 10, -4 }, { -11293, 10, -4 }, { 2199, 10, -4 }, { 6747, 10, -4 }, { -2824, 10, -4 }, { -12272, 10, -4 }, { -44, 10, -2 }, { -1414, 10, -4 }, { -9425, 10, -4 }, { -20435, 10, -4 }, { -10214, 10, -4 }, { -15005, 10, -4 }, { 15705, 10, -4 }, { -2319, 10, -4 }, { -3371, 10, -4 }, { 13626, 10, -4 }, { 24372, 10, -4 }, { 20373, 10, -4 }, { 8831, 10, -4 }, { 35531, 10, -4 }, { 36211, 10, -4 }, { 38827, 10, -4 }, { 39683, 10, -4 }, { 20959, 10, -4 }, { 3372, 10, -3 }, { 22105, 10, -4 }, { 8561, 10, -4 }, { 18476, 10, -4 }, { -25998, 10, -4 }, { 12645, 10, -4 }, { -26458, 10, -4 }, { 4723, 10, -4 }, { -14554, 10, -4 }, { 6682, 10, -4 }, { 173, 10, -2 }, { -2598, 10, -4 }, { -16843, 10, -4 }, { -5019, 10, -4 }, { 2807, 10, -4 }, { -13985, 10, -4 }, { -31006, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00003FEA00000002" }, { 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 { 939189, 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 { 40699, 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 { "10764073 3 17131846361334106449", "10794284 68 18113908114208755025", "10928967 22 14907891627270476556", "11377469 6 15985115114885119250", "11434127 23 18333169461815477502", "11477941 20 18260827128894686669", "11505856 67 17824250519971090501", "11607047 141 17907583876914932483", "117089 54 17770500043438397503", "12013929 27 18130518491534093182", "12107698 1 18187362164125481604", "12633257 1 12607401109185074955", "12728209 76 18410572916722881436", "12788726 201 18041265609584774195", "13103583 49 12319731471104987696", "13540713 5 17387393663328046025", "13636023 20 18410009906465708848", "13673619 4 17988362680312511787", "13690498 29 18413387648624232147", "13947930 73 16701183147916789815", "14118638 360 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66434, 10, -2 }, { 2004, 10, -2 }, { 399, 10, -2 }, { 269, 10, -2 }, { 2708, 10, -2 }, { 255, 10, -2 }, { 163, 10, -2 }, { -739, 10, -2 }, { -1163, 10, -2 }, { -1009, 10, -2 }, { -338, 10, -2 }, { 27, 10, -2 }, { 33, 10, -2 }, { 41, 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 { 144823, 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 { 3626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 18, 67, 38, 66, 29, 35, 3, 39, 55, 59, 64, 79, 21, 13, 27, 48, 77, 75, 44, 87, 51, 15, 47, 1, 83, 70, 31, 86, 88, 68, 82, 65, 49, 30, 40, 5, 71, 24, 69, 50, 14, 45, 73, 54, 72, 16, 85, 84, 28, 33, 22, 80, 42, 60, 11, 17, 61, 57, 26, 62, 8, 46, 76, 78, 6, 43, 23, 52, 19, 56, 58, 53, 9, 25, 20, 34, 74, 41, 81, 37, 63, 32, 7, 36, 10, 12, 4 } } } } }, 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 { "43", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "14 0.12", "16 0.69", "17 0.29", "18 0.12", "19 -0.15", "2 -0.19", "20 -0.14", "21 -0.14", "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 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 0.19", "4 -0.81", "5 -0.48", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.3" } }, { 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 { 82, 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 { "8", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 5 6 14 16 18 rings", "6 14 18 19 22 23 24 rings", "6 20 25 27 29 31 33 rings", "6 21 26 28 30 32 34 rings", "6 4 7 8 9 10 11 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 2 } } }