PC-Compounds ::= { { id { id cid 66542192 }, 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 }, element { cl, s, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 19, 13, 14, 23, 30, 22, 38, 32, 9, 11, 42, 13, 15, 31, 32, 57, 10, 40, 41, 16, 19, 17, 18, 13, 20, 21, 15, 25, 27, 22, 43, 20, 44, 21, 45, 24, 46, 47, 23, 24, 48, 26, 49, 28, 29, 28, 50, 51, 54, 55, 56, 32, 52, 53, 34, 35, 36, 37, 39, 36, 58, 37, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 4505, 10, -4 }, { -74374, 10, -4 }, { 48219, 10, -4 }, { 35146, 10, -4 }, { 71837, 10, -4 }, { -13791, 10, -4 }, { -78604, 10, -4 }, { 73955, 10, -4 }, { -8259, 10, -4 }, { 6743, 10, -4 }, { -27633, 10, -4 }, { -55016, 10, -4 }, { -69188, 10, -4 }, { -90772, 10, -4 }, { -91042, 10, -4 }, { 14118, 10, -4 }, { -36587, 10, -4 }, { -32371, 10, -4 }, { 13305, 10, -4 }, { -50279, 10, -4 }, { -46062, 10, -4 }, { 28055, 10, -4 }, { 34615, 10, -4 }, { 2724, 10, -3 }, { -10255, 10, -3 }, { -114801, 10, -4 }, { -103556, 10, -4 }, { -11532, 10, -3 }, { -127485, 10, -4 }, { 54118, 10, -4 }, { 86648, 10, -4 }, { 67657, 10, -4 }, { 111672, 10, -4 }, { 91498, 10, -4 }, { 9431, 10, -3 }, { 10401, 10, -3 }, { 106823, 10, -4 }, { 3817, 10, -3 }, { 125048, 10, -4 }, { -12132, 10, -4 }, { -11118, 10, -4 }, { -7685, 10, -4 }, { 9108, 10, -4 }, { -33339, 10, -4 }, { -25493, 10, -4 }, { -57062, 10, -4 }, { -49101, 10, -4 }, { 32369, 10, -4 }, { -102102, 10, -4 }, { -104076, 10, -4 }, { -124882, 10, -4 }, { 47919, 10, -4 }, { 55442, 10, -4 }, { -13553, 10, -3 }, { -126253, 10, -4 }, { -130584, 10, -4 }, { 68998, 10, -4 }, { 85626, 10, -4 }, { 9123, 10, -3 }, { 107672, 10, -4 }, { 112701, 10, -4 }, { 44016, 10, -4 }, { 28961, 10, -4 }, { 44103, 10, -4 }, { 124025, 10, -4 }, { 131821, 10, -4 }, { 12979, 10, -3 } }, y { { 17848, 10, -4 }, { -20044, 10, -4 }, { 18003, 10, -4 }, { 19616, 10, -4 }, { 11519, 10, -4 }, { 6612, 10, -4 }, { 5141, 10, -4 }, { -6998, 10, -4 }, { 19618, 10, -4 }, { 19189, 10, -4 }, { 3979, 10, -4 }, { -123, 10, -3 }, { -3926, 10, -4 }, { -14744, 10, -4 }, { -911, 10, -4 }, { 19607, 10, -4 }, { 14301, 10, -4 }, { -8948, 10, -4 }, { 18377, 10, -4 }, { 11697, 10, -4 }, { -11553, 10, -4 }, { 19212, 10, -4 }, { 18398, 10, -4 }, { 17981, 10, -4 }, { -22285, 10, -4 }, { -15615, 10, -4 }, { 5582, 10, -4 }, { -1864, 10, -4 }, { -23375, 10, -4 }, { 6507, 10, -4 }, { -12263, 10, -4 }, { 4081, 10, -4 }, { -22638, 10, -4 }, { -23556, 10, -4 }, { -6158, 10, -4 }, { -28743, 10, -4 }, { -11345, 10, -4 }, { 7122, 10, -4 }, { -28193, 10, -4 }, { 26942, 10, -4 }, { 2332, 10, -3 }, { -1226, 10, -4 }, { 20215, 10, -4 }, { 24504, 10, -4 }, { -1706, 10, -3 }, { 19897, 10, -4 }, { -21761, 10, -4 }, { 17432, 10, -4 }, { -33024, 10, -4 }, { 16321, 10, -4 }, { 3279, 10, -4 }, { -2416, 10, -4 }, { 8335, 10, -4 }, { -18829, 10, -4 }, { -33626, 10, -4 }, { -23748, 10, -4 }, { -12029, 10, -4 }, { -28411, 10, -4 }, { 2593, 10, -4 }, { -37557, 10, -4 }, { -6521, 10, -4 }, { 9096, 10, -4 }, { 194, 10, -3 }, { 818, 10, -4 }, { -35637, 10, -4 }, { -20297, 10, -4 }, { -32939, 10, -4 } }, z { { 28158, 10, -4 }, { -24, 10, -2 }, { 2515, 10, -4 }, { -21966, 10, -4 }, { -6574, 10, -4 }, { 2311, 10, -4 }, { 1208, 10, -4 }, { 7769, 10, -4 }, { 119, 10, -4 }, { 1037, 10, -4 }, { 1731, 10, -4 }, { 607, 10, -4 }, { 23, 10, -4 }, { -1866, 10, -4 }, { 144, 10, -4 }, { -10793, 10, -4 }, { -1072, 10, -4 }, { 3971, 10, -4 }, { 1332, 10, -3 }, { -1635, 10, -4 }, { 3408, 10, -4 }, { -10343, 10, -4 }, { 1939, 10, -4 }, { 13772, 10, -4 }, { -3136, 10, -4 }, { -2346, 10, -4 }, { 905, 10, -4 }, { -351, 10, -4 }, { -3663, 10, -4 }, { 8557, 10, -4 }, { 4395, 10, -4 }, { 2247, 10, -4 }, { -2267, 10, -4 }, { 10994, 10, -4 }, { -5534, 10, -4 }, { 7662, 10, -4 }, { -8864, 10, -4 }, { -28149, 10, -4 }, { -5831, 10, -4 }, { 7312, 10, -4 }, { -9815, 10, -4 }, { 4361, 10, -4 }, { -20425, 10, -4 }, { -2872, 10, -4 }, { 6223, 10, -4 }, { -3865, 10, -4 }, { 5511, 10, -4 }, { 23346, 10, -4 }, { -4712, 10, -4 }, { 2457, 10, -4 }, { 237, 10, -4 }, { 7019, 10, -4 }, { 19275, 10, -4 }, { 222, 10, -3 }, { -2, 10, -4 }, { -14154, 10, -4 }, { 15098, 10, -4 }, { 18747, 10, -4 }, { -11082, 10, -4 }, { 1286, 10, -3 }, { -16631, 10, -4 }, { -37176, 10, -4 }, { -31004, 10, -4 }, { -21454, 10, -4 }, { -13789, 10, -4 }, { -926, 10, -3 }, { 2828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F75A7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1362566, 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 { 60984, 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 { "10054150 59 17550674314736747246", "10168742 298 17967820469678537551", "10533779 47 14836130923632953148", "11463208 3 18412545409516598863", "11534866 41 17775291551944900550", "11607047 74 18043254746495726076", "12013929 2 18259980484389303625", "12013929 94 18343021057285337224", "12539745 222 18201439134044769920", "12741549 16 17203608185980311857", "14040221 304 15574722362260727802", "14202775 3 18335986458805489107", "14359421 15 18115019703158071546", "15065858 18 18411973672097006713", "15219723 13 18408889543437115787", "15247644 1 18338797918865127307", "15347590 135 15051736361619680570", "155225 1 8574711304264133554", "15840311 113 18114461270645179180", "15890870 6 18334013878646655402", "20105231 36 18410572881350130841", "2026 5 18410570648616606994", "21057603 199 18409165540948772859", "21102433 48 18201717388623956183", "21792965 96 17531245007880280525", "21895431 317 18339922619890564374", "232437 2 18410573980856483851", "23528521 120 17458066006750590188", "23569917 315 18190182481384169819", "23576562 1 14997147889885999300", "3092352 35 18341895217767019427", "3430473 40 18130511816659230790", "353859 58 17900252006658395394", "44389302 135 17917712414014145991", "44575985 110 18259978281255717015", "5028188 123 11602827913238945697", "54039377 194 18261111859487866188", "57303763 176 18341897347765038401", "57591035 28 13767933412786402846", "57828716 42 18413388719574848074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77577, 10, -2 }, { 5502, 10, -2 }, { 306, 10, -2 }, { 145, 10, -2 }, { 1015, 10, -2 }, { 93, 10, -2 }, { -16, 10, -2 }, { 6043, 10, -2 }, { -435, 10, -2 }, { -453, 10, -2 }, { 2, 10, -1 }, { -276, 10, -2 }, { -85, 10, -2 }, { -135, 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 { 1674017, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4281, 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, 25, 40, 35, 15, 44, 33, 28, 29, 27, 46, 13, 23, 6, 41, 31, 8, 22, 11, 47, 34, 9, 17, 32, 3, 36, 30, 12, 45, 43, 10, 24, 4, 37, 14, 7, 39, 26, 20, 16, 42, 19, 5, 38, 18, 2, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.18", "10 -0.14", "11 0.1", "12 0.05", "13 0.33", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.36", "30 0.34", "31 0.12", "32 0.57", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.14", "4 -0.36", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "61 0.15", "7 -0.57", "8 -0.55", "9 0.51" } }, { 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 { 1, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 2 7 13 14 15 rings", "6 10 16 19 22 23 24 rings", "6 11 12 17 18 20 21 rings", "6 14 15 25 26 27 28 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 39, 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 9 } } }