PC-Compounds ::= { { id { id cid 15996929 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 7, 11, 16, 17, 6, 17, 26, 12, 16, 31, 7, 9, 13, 9, 14, 16, 23, 11, 17, 18, 19, 15, 24, 25, 14, 27, 28, 20, 29, 30, 21, 32, 22, 33, 34, 35, 36, 22, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 20568, 10, -4 }, { -3667, 10, -3 }, { 34754, 10, -4 }, { 13698, 10, -4 }, { -41343, 10, -4 }, { 3677, 10, -4 }, { 5485, 10, -4 }, { -19863, 10, -4 }, { -9153, 10, -4 }, { 33787, 10, -4 }, { 31612, 10, -4 }, { -54543, 10, -4 }, { -5386, 10, -4 }, { -17951, 10, -4 }, { -65315, 10, -4 }, { -32984, 10, -4 }, { 27451, 10, -4 }, { 4286, 10, -3 }, { 3851, 10, -3 }, { -66231, 10, -4 }, { 49605, 10, -4 }, { 47432, 10, -4 }, { -10683, 10, -4 }, { -54627, 10, -4 }, { -5648, 10, -3 }, { 10191, 10, -4 }, { -4257, 10, -4 }, { -26035, 10, -4 }, { -75003, 10, -4 }, { -63359, 10, -4 }, { -38081, 10, -4 }, { 44729, 10, -4 }, { 37017, 10, -4 }, { -6812, 10, -3 }, { -7445, 10, -3 }, { -57023, 10, -4 }, { 56565, 10, -4 }, { 52691, 10, -4 } }, y { { -11337, 10, -4 }, { 18563, 10, -4 }, { 26088, 10, -4 }, { 17248, 10, -4 }, { -3257, 10, -4 }, { 7308, 10, -4 }, { -5727, 10, -4 }, { 2415, 10, -4 }, { 11344, 10, -4 }, { 3885, 10, -4 }, { -8746, 10, -4 }, { -476, 10, -4 }, { -14634, 10, -4 }, { -10621, 10, -4 }, { -1391, 10, -4 }, { 672, 10, -3 }, { 16296, 10, -4 }, { 5362, 10, -4 }, { -19805, 10, -4 }, { -1524, 10, -3 }, { -5703, 10, -4 }, { -18293, 10, -4 }, { 2154, 10, -3 }, { 9515, 10, -4 }, { -7731, 10, -4 }, { 26804, 10, -4 }, { -24759, 10, -4 }, { -17846, 10, -4 }, { 1158, 10, -4 }, { 5951, 10, -4 }, { -12823, 10, -4 }, { 1512, 10, -3 }, { -29751, 10, -4 }, { -22864, 10, -4 }, { -15567, 10, -4 }, { -17865, 10, -4 }, { -4483, 10, -4 }, { -26935, 10, -4 } }, z { { -1784, 10, -3 }, { 2907, 10, -4 }, { -5339, 10, -4 }, { -4903, 10, -4 }, { 8356, 10, -4 }, { -5345, 10, -4 }, { -10184, 10, -4 }, { -1348, 10, -4 }, { -1275, 10, -4 }, { 1299, 10, -4 }, { -4242, 10, -4 }, { 13547, 10, -4 }, { -1026, 10, -3 }, { -5748, 10, -4 }, { 2806, 10, -4 }, { 321, 10, -3 }, { -368, 10, -3 }, { 11916, 10, -4 }, { 949, 10, -4 }, { -3442, 10, -4 }, { 17053, 10, -4 }, { 11565, 10, -4 }, { 2238, 10, -4 }, { 18038, 10, -4 }, { 21521, 10, -4 }, { -4874, 10, -4 }, { -14092, 10, -4 }, { -6355, 10, -4 }, { 7253, 10, -4 }, { -5097, 10, -4 }, { 9188, 10, -4 }, { 16343, 10, -4 }, { -3203, 10, -4 }, { 4182, 10, -4 }, { -10667, 10, -4 }, { -8743, 10, -4 }, { 25299, 10, -4 }, { 15514, 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 "00F4180100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 729946, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40609, 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 { "10498660 4 10231459835912748522", "11719270 70 18202283598520676655", "11724838 91 18130500924447600975", "11796584 16 16515692156197940587", "12251169 10 18341325631086390188", "12403259 118 18341895147908215649", "12403260 363 18409733950321883237", "12596602 18 18060417989090313035", "12633257 1 18408879659688244570", "12644460 14 18334587858270628148", "12670543 26 11818992972452800723", "12839892 36 18131349722250831823", "12916748 109 14764354829713713579", "13533116 47 18113337517957441355", "13583140 156 18040985207748559311", "13675066 3 18201155460096680116", "13911852 28 17970904462487507746", "13914758 101 17968370170738713541", "14211702 104 17968949729030690467", "14251764 18 18342454867771410514", "14341114 176 18341612586483802498", "14366163 111 11527947850443723803", "15183329 4 12612748017679035115", "15210252 30 10807640195524429530", "15475509 35 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15698005115549358924", "5104073 3 17845384254316256827", "56633871 153 18269262466250045806", "58807428 26 18201716236929064374", "59682541 52 12396571975563553707", "8509985 295 18273497887828660865", "8988823 20 18040997370853166309", "960060 61 11241974788738191090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4349, 10, -1 }, { 1398, 10, -2 }, { 206, 10, -2 }, { 134, 10, -2 }, { 1952, 10, -2 }, { 43, 10, -2 }, { -14, 10, -2 }, { -355, 10, -2 }, { -633, 10, -2 }, { -151, 10, -2 }, { 35, 10, -2 }, { -107, 10, -2 }, { -34, 10, -2 }, { -83, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 927045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2409, 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 "2010.05.05" }, value ivec { 2, 10, 4, 1, 13, 8, 14, 9, 11, 5, 12, 3, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "10 0.09", "11 0.1", "12 0.3", "13 -0.15", "14 -0.15", "16 0.54", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.15", "26 0.37", "27 0.15", "28 0.15", "3 -0.57", "31 0.37", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "4 -0.55", "5 -0.73", "6 0.12", "7 0.1", "8 0.09", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 44, 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 { "8", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 10 11 18 19 21 22 rings", "6 6 7 8 9 13 14 rings", "7 1 4 6 7 10 11 17 rings" } } }, count { heavy-atom 22, 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 4 } } }