PC-Compounds ::= { { id { id cid 11052747 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 2, 3, 7, 16, 4, 8, 17, 5, 10, 18, 6, 12, 19, 6, 20, 21, 22, 23, 9, 24, 25, 11, 26, 11, 27, 28, 29, 30, 31, 13, 14, 15, 32, 33, 34, 35, 36, 37, 38, 39 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 7, bottom 3, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 8, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 10, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 12, below 19, 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 }, conformers { { x { { 9712, 10, -4 }, { -259, 10, -3 }, { 12441, 10, -4 }, { -14904, 10, -4 }, { -198, 10, -4 }, { -12, 10, -1 }, { 21775, 10, -4 }, { 784, 10, -4 }, { 25354, 10, -4 }, { 2377, 10, -3 }, { 13318, 10, -4 }, { -27288, 10, -4 }, { 16154, 10, -4 }, { -35584, 10, -4 }, { -30745, 10, -4 }, { 7505, 10, -4 }, { -5055, 10, -4 }, { 1544, 10, -3 }, { -16994, 10, -4 }, { 1769, 10, -4 }, { -2878, 10, -4 }, { -20755, 10, -4 }, { -9493, 10, -4 }, { 19328, 10, -4 }, { 30539, 10, -4 }, { -7363, 10, -4 }, { 31714, 10, -4 }, { 31327, 10, -4 }, { 2496, 10, -3 }, { 21771, 10, -4 }, { 33353, 10, -4 }, { 21105, 10, -4 }, { 22706, 10, -4 }, { 7029, 10, -4 }, { -29706, 10, -4 }, { -39137, 10, -4 }, { -44373, 10, -4 }, { -39778, 10, -4 }, { -24949, 10, -4 } }, y { { -752, 10, -3 }, { 1894, 10, -4 }, { -15787, 10, -4 }, { -6115, 10, -4 }, { -23155, 10, -4 }, { -13671, 10, -4 }, { 952, 10, -4 }, { 14138, 10, -4 }, { 11793, 10, -4 }, { -25927, 10, -4 }, { 18594, 10, -4 }, { 2268, 10, -4 }, { 30701, 10, -4 }, { 367, 10, -3 }, { 8164, 10, -4 }, { -14615, 10, -4 }, { 5719, 10, -4 }, { -9063, 10, -4 }, { -13835, 10, -4 }, { -28267, 10, -4 }, { -30942, 10, -4 }, { -195, 10, -2 }, { -6885, 10, -4 }, { 5781, 10, -4 }, { -5294, 10, -4 }, { 19964, 10, -4 }, { 19235, 10, -4 }, { 7398, 10, -4 }, { -32152, 10, -4 }, { -32558, 10, -4 }, { -20943, 10, -4 }, { 38409, 10, -4 }, { 28051, 10, -4 }, { 35076, 10, -4 }, { 8179, 10, -4 }, { -6131, 10, -4 }, { 1, 10, 0 }, { 14167, 10, -4 }, { 7521, 10, -4 } }, z { { -8923, 10, -4 }, { -746, 10, -3 }, { 3985, 10, -4 }, { -2522, 10, -4 }, { 8657, 10, -4 }, { 10475, 10, -4 }, { -13359, 10, -4 }, { 85, 10, -3 }, { -316, 10, -3 }, { 2073, 10, -4 }, { 2872, 10, -4 }, { -1295, 10, -4 }, { 11274, 10, -4 }, { -13713, 10, -4 }, { 10245, 10, -4 }, { -17026, 10, -4 }, { -17478, 10, -4 }, { 12118, 10, -4 }, { -10085, 10, -4 }, { 18161, 10, -4 }, { 1398, 10, -4 }, { 13604, 10, -4 }, { 18713, 10, -4 }, { -22921, 10, -4 }, { -15381, 10, -4 }, { 5011, 10, -4 }, { -8106, 10, -4 }, { 4921, 10, -4 }, { 1101, 10, -3 }, { -641, 10, -3 }, { 349, 10, -4 }, { 528, 10, -3 }, { 19636, 10, -4 }, { 15458, 10, -4 }, { -21771, 10, -4 }, { -17056, 10, -4 }, { -12095, 10, -4 }, { 10842, 10, -4 }, { 19363, 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 "00A8A6CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 267876, 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 { 10222, 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 { "108231 29 18191305970531931842", "12423570 1 7962362492002716894", "12716301 132 17900266608759690672", "13132413 78 17832143822881610061", "13134695 92 18195509420569492423", "13140716 1 18195814187291363120", "13294875 104 18339630226784448120", "13464514 151 18412834572600502108", "14617773 55 17908720427142494738", "14761567 1 18118148942375969406", "14817 1 12676683377113738434", "15490181 7 18123191474447011126", "15852999 172 17898268735865290431", "16945 1 18413390942574030381", "18186145 218 18335712606709212071", "20510252 161 17619912102790128705", "20511035 2 18190743239953892094", "21029758 11 18193266391395874134", "21041028 32 18051708645922959753", "21524375 3 17913479418220796356", "21639500 275 18410562990467716285", "21947302 44 18271524320233309705", "220403 375 18049427433856440787", "22112679 90 17913498930193483489", "2334 1 17906175405447986084", "23388829 49 17831865646571580010", "23402539 116 17906440035721776030", "23419403 2 16162087979322002391", "23493267 7 16081095848433721053", "23526113 38 18198366106866697636", "23557571 272 15554437467131745193", "25 1 18410304621993246772", "2748010 2 18049451636076359452", "305870 269 18266446788558259720", "5255222 1 18261124009834360311", "53812653 166 18336277832684024562", "63268167 104 18410014299694980157", "7364860 26 18411974741517073942", "7832392 63 17844823498764186177", "81228 2 16604337755467204139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 442, 10, -2 }, { 292, 10, -2 }, { 126, 10, -2 }, { 333, 10, -2 }, { 23, 10, -2 }, { 12, 10, -2 }, { 82, 10, -2 }, { 78, 10, -2 }, { -251, 10, -2 }, { -135, 10, -2 }, { 28, 10, -2 }, { 12, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6277, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "11 -0.28", "12 -0.28", "13 0.14", "14 0.14", "15 -0.3", "2 0.14", "26 0.15", "38 0.15", "39 0.15", "4 0.14", "8 -0.29", "9 0.14" } }, { 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 { 22, 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 { "2", "6 1 2 3 4 5 6 rings", "6 1 2 7 8 9 11 rings" } } }, count { heavy-atom 15, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }