PC-Compounds ::= { { id { id cid 448671 }, 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 }, element { s, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 14 }, aid2 { 8, 25, 6, 7, 18, 11, 13, 12, 13, 11, 26, 27, 8, 9, 15, 10, 16, 17, 19, 20, 21, 22, 23, 11, 12, 24, 14, 28, 29, 30 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 9, below 15, parity any, 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 }, conformers { { x { { -56507, 10, -4 }, { -15871, 10, -4 }, { 28061, 10, -4 }, { 26572, 10, -4 }, { 918, 10, -3 }, { -29835, 10, -4 }, { -6884, 10, -4 }, { -38828, 10, -4 }, { -32673, 10, -4 }, { 7552, 10, -4 }, { 15123, 10, -4 }, { 13679, 10, -4 }, { 33077, 10, -4 }, { 47355, 10, -4 }, { -31368, 10, -4 }, { -8568, 10, -4 }, { -8406, 10, -4 }, { -13846, 10, -4 }, { -36325, 10, -4 }, { -3743, 10, -3 }, { -28015, 10, -4 }, { -43351, 10, -4 }, { -29316, 10, -4 }, { 8464, 10, -4 }, { -61022, 10, -4 }, { 1519, 10, -3 }, { -64, 10, -3 }, { 50016, 10, -4 }, { 4923, 10, -3 }, { 53818, 10, -4 } }, y { { 2721, 10, -4 }, { 0, 10, 0 }, { 9794, 10, -4 }, { -14242, 10, -4 }, { 22717, 10, -4 }, { 381, 10, -4 }, { -832, 10, -4 }, { 1933, 10, -4 }, { -1237, 10, -3 }, { -1205, 10, -4 }, { 10088, 10, -4 }, { -1321, 10, -3 }, { -2521, 10, -4 }, { -3253, 10, -4 }, { 9093, 10, -4 }, { 738, 10, -3 }, { -10021, 10, -4 }, { 8436, 10, -4 }, { 11113, 10, -4 }, { -6467, 10, -4 }, { -12245, 10, -4 }, { -13686, 10, -4 }, { -21331, 10, -4 }, { -22672, 10, -4 }, { 4023, 10, -4 }, { 30786, 10, -4 }, { 23926, 10, -4 }, { 5394, 10, -4 }, { -12299, 10, -4 }, { -3402, 10, -4 } }, z { { 6437, 10, -4 }, { 2817, 10, -4 }, { 1123, 10, -4 }, { 1983, 10, -4 }, { -5113, 10, -4 }, { -1651, 10, -4 }, { -857, 10, -3 }, { 10679, 10, -4 }, { -9598, 10, -4 }, { -4308, 10, -4 }, { -2691, 10, -4 }, { -1858, 10, -4 }, { 3259, 10, -4 }, { 7492, 10, -4 }, { -8161, 10, -4 }, { -15651, 10, -4 }, { -14337, 10, -4 }, { 8181, 10, -4 }, { 16115, 10, -4 }, { 1758, 10, -3 }, { -19505, 10, -4 }, { -11591, 10, -4 }, { -4245, 10, -4 }, { -2851, 10, -4 }, { 18997, 10, -4 }, { -3922, 10, -4 }, { -2963, 10, -4 }, { 13651, 10, -4 }, { 13362, 10, -4 }, { -1332, 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 "0006D89F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 358662, 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 { 30582, 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 { "10219947 1 18408599275569605366", "10354089 29 18342462538572510259", "12236239 1 17988922279737605271", "12251169 10 18413110558919855151", "13705890 14 15357696370989930162", "13760787 5 18187080684964274596", "14252887 29 18338239271650752506", "15048467 5 17346874572912056024", "15375462 189 18113610162629318346", "15501101 241 18187361060339901124", "15527383 91 18334577940526444957", "17041 49 18342742939844690249", "19050596 39 18343021125039638219", "200 152 18271511079371233175", "20279233 1 17603587417846185211", "20645477 70 18189884353758630999", "20871998 22 18267306435137357974", "231179 274 13542463146407531250", "23402539 116 17988917861007581085", "23557571 272 14404898137622440903", "26918003 58 18187086157037452795", "2748010 2 17979899529123587110", "33382 64 15792005620129927096", "42 15 18186243922545909713", "5104073 3 18339919436807426851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27204, 10, -2 }, { 1003, 10, -2 }, { 142, 10, -2 }, { 94, 10, -2 }, { 74, 10, -1 }, { 33, 10, -2 }, { -2, 10, -2 }, { -36, 10, -2 }, { -366, 10, -2 }, { -64, 10, -2 }, { 29, 10, -2 }, { 45, 10, -2 }, { -2, 10, -2 }, { -69, 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 { 534284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1658, 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 "2012.02.08" }, value ivec { 3, 32, 36, 28, 16, 38, 20, 7, 18, 31, 34, 39, 35, 26, 21, 12, 17, 14, 1, 23, 19, 22, 37, 4, 6, 33, 24, 13, 30, 29, 2, 5, 15, 27, 25, 9, 8, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.41", "10 -0.14", "11 0.41", "12 0.16", "13 0.48", "14 0.14", "18 0.36", "2 -0.9", "24 0.15", "25 0.18", "26 0.4", "27 0.4", "3 -0.62", "4 -0.62", "5 -0.9", "6 0.27", "7 0.41", "8 0.23" } }, { 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 { 4, 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 { "6", "1 2 cation", "1 2 donor", "1 5 donor", "3 3 4 13 cation", "3 3 5 11 cation", "6 3 4 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }