PC-Compounds ::= { { id { id cid 10685477 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22 }, aid2 { 7, 10, 10, 17, 39, 19, 40, 6, 7, 8, 23, 9, 10, 24, 25, 26, 11, 27, 28, 12, 29, 30, 13, 14, 15, 16, 17, 31, 18, 32, 19, 33, 20, 34, 21, 21, 35, 22, 22, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 7, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 10, below 24, parity clockwise, 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 }, conformers { { x { { -40581, 10, -4 }, { -39187, 10, -4 }, { 25845, 10, -4 }, { 27856, 10, -4 }, { -17743, 10, -4 }, { -1934, 10, -3 }, { -3164, 10, -3 }, { -13719, 10, -4 }, { -16485, 10, -4 }, { -33922, 10, -4 }, { 1166, 10, -4 }, { -1793, 10, -4 }, { 6606, 10, -4 }, { 9191, 10, -4 }, { 6253, 10, -4 }, { 3446, 10, -4 }, { 20382, 10, -4 }, { 22965, 10, -4 }, { 19851, 10, -4 }, { 17042, 10, -4 }, { 28562, 10, -4 }, { 25244, 10, -4 }, { -10557, 10, -4 }, { -13539, 10, -4 }, { -33082, 10, -4 }, { -34159, 10, -4 }, { -167, 10, -2 }, { -19006, 10, -4 }, { -21945, 10, -4 }, { -20237, 10, -4 }, { 261, 10, -4 }, { 4938, 10, -4 }, { 2051, 10, -4 }, { -2851, 10, -4 }, { 29336, 10, -4 }, { 21244, 10, -4 }, { 39301, 10, -4 }, { 35829, 10, -4 }, { 18759, 10, -4 }, { 2249, 10, -3 } }, y { { 4475, 10, -4 }, { -5215, 10, -4 }, { 16942, 10, -4 }, { -20533, 10, -4 }, { 6406, 10, -4 }, { -3117, 10, -4 }, { 6496, 10, -4 }, { 20418, 10, -4 }, { -17623, 10, -4 }, { -1507, 10, -4 }, { 21611, 10, -4 }, { -2086, 10, -3 }, { 18676, 10, -4 }, { 25631, 10, -4 }, { -19154, 10, -4 }, { -255, 10, -2 }, { 19786, 10, -4 }, { 2674, 10, -3 }, { -22157, 10, -4 }, { -28502, 10, -4 }, { 2382, 10, -3 }, { -26832, 10, -4 }, { 3002, 10, -4 }, { -68, 10, -4 }, { -1738, 10, -4 }, { 1586, 10, -3 }, { 27892, 10, -4 }, { 23316, 10, -4 }, { -24383, 10, -4 }, { -20093, 10, -4 }, { 15741, 10, -4 }, { 27902, 10, -4 }, { -15654, 10, -4 }, { -26807, 10, -4 }, { 29867, 10, -4 }, { -32129, 10, -4 }, { 24698, 10, -4 }, { -29183, 10, -4 }, { 14265, 10, -4 }, { -17185, 10, -4 } }, z { { 398, 10, -3 }, { -16738, 10, -4 }, { -24233, 10, -4 }, { 21082, 10, -4 }, { 8926, 10, -4 }, { -2878, 10, -4 }, { 14979, 10, -4 }, { 4239, 10, -4 }, { 749, 10, -4 }, { -6355, 10, -4 }, { 2205, 10, -4 }, { -145, 10, -4 }, { -10213, 10, -4 }, { 12781, 10, -4 }, { 11023, 10, -4 }, { -12121, 10, -4 }, { -12097, 10, -4 }, { 10897, 10, -4 }, { 10196, 10, -4 }, { -12947, 10, -4 }, { -1541, 10, -4 }, { -179, 10, -3 }, { 16437, 10, -4 }, { -11618, 10, -4 }, { 2206, 10, -3 }, { 20043, 10, -4 }, { 11717, 10, -4 }, { -4938, 10, -4 }, { -5978, 10, -4 }, { 1077, 10, -3 }, { -18523, 10, -4 }, { 22515, 10, -4 }, { 20408, 10, -4 }, { -20874, 10, -4 }, { 19118, 10, -4 }, { -22281, 10, -4 }, { -2945, 10, -4 }, { -2498, 10, -4 }, { -30334, 10, -4 }, { 28472, 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 "00A30C2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 533115, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "107951 10 17462593889484423646", "10989021 7 18339924788684596243", "11578080 2 17458634406463297279", "12035759 4 17770484641505644071", "12156800 1 15190742320713384390", "12592029 89 18115866489670550619", "133893 2 18260269633570414177", "13681431 1 18263646173343699991", "14181834 199 18336529565249652287", "14840074 17 18115567354126338656", "14955137 171 17839488604100659651", "15463212 79 17465662699157234452", "16752209 62 17543057335167191659", "17357779 13 17908678662785569695", "17492 54 18189072940257846438", "18769570 83 17248619791207912733", "19591789 44 17187838161438812423", "20600515 1 17971752172945957546", "20645476 183 17245265563130222796", "20905425 154 18339654381374409925", "21421861 104 18197514947196386737", "23419403 2 17756101714705558540", "23557571 272 17691965964512408922", "35225 105 17396425378103027222", "6287921 2 17917143880128167474", "6443956 14 18196646298640031945", "7364860 26 18342461421812415449", "81228 2 17400649216424324747", "9925002 15 17842523444555256135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 533, 10, -2 }, { 443, 10, -2 }, { 175, 10, -2 }, { 424, 10, -2 }, { 79, 10, -2 }, { -2, 10, -1 }, { -68, 10, -2 }, { -42, 10, -2 }, { -429, 10, -2 }, { 12, 10, -2 }, { -78, 10, -2 }, { 2, 10, -2 }, { -105, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 930781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 78, 125, 142, 139, 149, 83, 119, 134, 130, 61, 112, 22, 120, 145, 82, 28, 18, 146, 81, 110, 101, 116, 98, 6, 129, 131, 68, 19, 4, 115, 143, 9, 80, 76, 39, 148, 59, 147, 121, 111, 58, 128, 38, 72, 144, 113, 123, 2, 132, 87, 7, 118, 79, 96, 69, 150, 108, 73, 109, 25, 100, 20, 124, 64, 102, 41, 3, 122, 138, 137, 45, 151, 17, 104, 107, 77, 8, 117, 62, 60, 47, 106, 153, 37, 126, 29, 127, 35, 84, 70, 52, 15, 154, 114, 36, 67, 11, 50, 133, 90, 91, 65, 13, 99, 26, 152, 46, 105, 49, 71, 16, 48, 40, 63, 93, 66, 141, 97, 27, 33, 135, 92, 24, 95, 51, 74, 86, 94, 30, 140, 12, 136, 43, 103, 14, 89, 21, 55, 34, 88, 23, 10, 42, 75, 56, 31, 57, 85, 54, 32, 44, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 0.66", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.53", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.53", "40 0.45", "6 0.06", "7 0.28", "8 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 3 donor", "1 4 donor", "5 1 5 6 7 10 rings", "6 11 13 14 17 18 21 rings", "6 12 15 16 19 20 22 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 160 } } }