PC-Compounds ::= { { id { id cid 69594 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, s, s, o, o, o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15 }, aid2 { 13, 4, 5, 8, 10, 6, 7, 9, 11, 19, 20, 21, 22, 12, 13, 12, 14, 16, 15, 15, 17, 18 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -27422, 10, -4 }, { -2431, 10, -3 }, { 2949, 10, -3 }, { -20178, 10, -4 }, { -35667, 10, -4 }, { 38819, 10, -4 }, { 28547, 10, -4 }, { -26764, 10, -4 }, { 32506, 10, -4 }, { -10478, 10, -4 }, { 13557, 10, -4 }, { 225, 10, -3 }, { -11898, 10, -4 }, { 12138, 10, -4 }, { -589, 10, -4 }, { 3422, 10, -4 }, { 20803, 10, -4 }, { -1518, 10, -4 }, { -24446, 10, -4 }, { -35018, 10, -4 }, { 39506, 10, -4 }, { 32466, 10, -4 } }, y { { -21712, 10, -4 }, { 10459, 10, -4 }, { 4378, 10, -4 }, { 22941, 10, -4 }, { 309, 10, -3 }, { -5471, 10, -4 }, { 17516, 10, -4 }, { 13109, 10, -4 }, { 6409, 10, -4 }, { -29, 10, -3 }, { -2753, 10, -4 }, { 5411, 10, -4 }, { -14155, 10, -4 }, { -16616, 10, -4 }, { -22317, 10, -4 }, { 16208, 10, -4 }, { -2316, 10, -3 }, { -33138, 10, -4 }, { 22388, 10, -4 }, { 8811, 10, -4 }, { 284, 10, -4 }, { 15984, 10, -4 } }, z { { 277, 10, -4 }, { -107, 10, -3 }, { -1011, 10, -4 }, { -7285, 10, -4 }, { -6383, 10, -4 }, { -6306, 10, -4 }, { -722, 10, -3 }, { 15618, 10, -4 }, { 15684, 10, -4 }, { -682, 10, -4 }, { -67, 10, -3 }, { -968, 10, -4 }, { -98, 10, -4 }, { -86, 10, -4 }, { 199, 10, -4 }, { -1253, 10, -4 }, { 223, 10, -4 }, { 67, 10, -3 }, { 19369, 10, -4 }, { 19971, 10, -4 }, { 20044, 10, -4 }, { 19406, 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 "00010FDA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 47665, 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 { 35558, 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 { "10608611 8 18412824720187838876", "11132069 177 18411414042226476225", "12491281 212 18340778056504166859", "12932764 1 17240474823727678246", "13380535 21 18340217292657723247", "13380535 76 18410007710999299095", "13764800 53 18342462555784041235", "14325111 11 18409731798210575350", "14614273 12 18335695036124611095", "14897335 6 18410285887435689255", "15309172 13 18335712602382615457", "15775835 57 18269277872286426941", "16945 1 18334858268730842519", "18186145 218 18272375213568695420", "20112054 60 18271519896390374370", "20510252 161 18268994365441974002", "21028194 46 18343017770459105516", "21501502 16 18410572855602010699", "21524375 3 18413106134697728574", "2334 1 18265617761027640748", "23402539 116 18197487631082960775", "23557571 272 18200042874836797599", "23559900 14 18342737425686476318", "2748010 2 18411707564481450927", "6333449 129 18412827997031783319", "7364860 26 18127125265047860046", "81228 2 18123187063283489771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28482, 10, -2 }, { 59, 10, -1 }, { 236, 10, -2 }, { 96, 10, -2 }, { 253, 10, -2 }, { 42, 10, -2 }, { -35, 10, -2 }, { -149, 10, -2 }, { -3, 10, -2 }, { -139, 10, -2 }, { 14, 10, -2 }, { 12, 10, -2 }, { -37, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56136, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1714, 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 { 2, 1, 4, 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 { "22", "1 -0.18", "10 -0.01", "11 -0.01", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.42", "2 1.45", "20 0.42", "21 0.42", "22 0.42", "3 1.45", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.65", "8 -0.98", "9 -0.98" } }, { 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 { 2, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 10 11 12 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 } } }