PC-Compounds ::= { { id { id cid 25431 }, 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 }, element { s, f, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15 }, aid2 { 8, 13, 6, 8, 9, 5, 8, 12, 6, 7, 10, 11, 16, 17, 18, 13, 19, 14, 20, 21, 22, 23, 15, 15, 24, 25 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -41041, 10, -4 }, { 3837, 10, -3 }, { -1395, 10, -3 }, { -2585, 10, -3 }, { -12692, 10, -4 }, { -6152, 10, -4 }, { 8417, 10, -4 }, { -26959, 10, -4 }, { -9665, 10, -4 }, { 16649, 10, -4 }, { 14156, 10, -4 }, { -36013, 10, -4 }, { 30514, 10, -4 }, { 2802, 10, -3 }, { 36198, 10, -4 }, { -13058, 10, -4 }, { 1186, 10, -4 }, { -14379, 10, -4 }, { 12332, 10, -4 }, { 788, 10, -3 }, { -33836, 10, -4 }, { -45975, 10, -4 }, { -35687, 10, -4 }, { 32447, 10, -4 }, { 46993, 10, -4 } }, y { { 13438, 10, -4 }, { 4, 10, -4 }, { 9224, 10, -4 }, { -9496, 10, -4 }, { -13195, 10, -4 }, { -1985, 10, -4 }, { -1477, 10, -4 }, { 4505, 10, -4 }, { 23198, 10, -4 }, { -968, 10, -4 }, { -1498, 10, -4 }, { -19755, 10, -4 }, { -481, 10, -4 }, { -1011, 10, -4 }, { -503, 10, -4 }, { 27838, 10, -4 }, { 24065, 10, -4 }, { 28369, 10, -4 }, { -94, 10, -3 }, { -1885, 10, -4 }, { -25949, 10, -4 }, { -15421, 10, -4 }, { -25928, 10, -4 }, { -1026, 10, -4 }, { -123, 10, -4 } }, z { { -1646, 10, -4 }, { -18303, 10, -4 }, { 257, 10, -4 }, { -1134, 10, -4 }, { -79, 10, -4 }, { 846, 10, -4 }, { 237, 10, -3 }, { -851, 10, -4 }, { 154, 10, -4 }, { -8912, 10, -4 }, { 15114, 10, -4 }, { -2191, 10, -4 }, { -7463, 10, -4 }, { 16563, 10, -4 }, { 5275, 10, -4 }, { -9152, 10, -4 }, { 937, 10, -4 }, { 856, 10, -3 }, { -18888, 10, -4 }, { 23982, 10, -4 }, { -10936, 10, -4 }, { -3233, 10, -4 }, { 683, 10, -3 }, { 2648, 10, -3 }, { 64, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000635700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 478137, 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 { 20297, 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 { "10465860 71 18410583915116041212", "11132069 177 18413384324367193329", "11471102 20 16056875823735305792", "12236239 1 17749105569473046912", "12932764 1 17822004311391791365", "13296908 3 17846497053855252431", "13538477 17 18187078434216872809", "15219456 202 17489864959906952970", "15342168 16 15430907404122565566", "15375462 189 17894347778685010929", "15669948 3 18334010584215886455", "15775835 57 17458351822836423732", "16752209 62 18335690681191777211", "16945 1 18339356375353660169", "17844478 74 17561083622230480312", "18175812 5 17775562052662633349", "18186145 218 17703793595828320971", "19026448 4 17489585679674419675", "19026448 5 17603300457837398443", "19049666 15 17559960909315932770", "19422 9 17821725039638475114", "200 152 16805591586262504243", "20279233 1 17632570548216648726", "20645477 70 16128654111475556508", "20715346 28 17632290215785576435", "20871999 31 18410016571817193071", "21639500 275 16081373002820856182", "22802520 49 17845378751945938548", "228727 97 17967541193898655336", "23048698 100 17022906705202184600", "23402539 116 18409160013614888798", "23557571 272 18272087257581345816", "23559900 14 18272370833118746102", "23598291 2 17603580803127038015", "2748010 2 18197200641753116721", "474 4 16951702482907126740", "57096353 35 17749392610743470414", "6049 1 17704355484803501040", "77492 1 17748821908315778058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29033, 10, -2 }, { 731, 10, -2 }, { 161, 10, -2 }, { 123, 10, -2 }, { 61, 10, -2 }, { 2, 10, -1 }, { -2, 10, -2 }, { -26, 10, -2 }, { 93, 10, -2 }, { 23, 10, -1 }, { 5, 10, -2 }, { -169, 10, -2 }, { -3, 10, -2 }, { -14, 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 { 607479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 6, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.38", "10 -0.15", "11 -0.15", "12 0.3", "13 0.19", "14 -0.15", "15 -0.15", "19 0.15", "2 -0.19", "20 0.15", "24 0.15", "25 0.15", "3 -0.42", "4 -0.3", "5 -0.51", "6 0.42", "7 0.09", "8 0.5", "9 0.3" } }, { 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 { 1, 10, 0 } }, { 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 { "4", "1 1 acceptor", "3 3 5 6 cation", "5 3 4 5 6 8 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 15, 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 1 } } }