PC-Compound ::= { id { id cid 5395891 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 7, 14, 13, 24, 14, 5, 6, 8, 7, 9, 11, 15, 16, 10, 14, 17, 12, 18, 13, 19, 20, 21, 22, 13, 23 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -4239, 10, -4 }, { 41056, 10, -4 }, { -25896, 10, -4 }, { -14135, 10, -4 }, { 323, 10, -4 }, { -19287, 10, -4 }, { 4819, 10, -4 }, { -22517, 10, -4 }, { 9966, 10, -4 }, { 18377, 10, -4 }, { -21925, 10, -4 }, { 23594, 10, -4 }, { 27792, 10, -4 }, { -17929, 10, -4 }, { -28773, 10, -4 }, { -12722, 10, -4 }, { -3326, 10, -3 }, { 7253, 10, -4 }, { 21542, 10, -4 }, { -25992, 10, -4 }, { -12746, 10, -4 }, { -29184, 10, -4 }, { 3084, 10, -3 }, { 46123, 10, -4 } }, y { { -18856, 10, -4 }, { -3875, 10, -4 }, { -26194, 10, -4 }, { 7381, 10, -4 }, { 4989, 10, -4 }, { 21335, 10, -4 }, { -8093, 10, -4 }, { -3045, 10, -4 }, { 15131, 10, -4 }, { -11236, 10, -4 }, { 28258, 10, -4 }, { 12135, 10, -4 }, { -1028, 10, -4 }, { -16903, 10, -4 }, { 20926, 10, -4 }, { 27364, 10, -4 }, { -1626, 10, -4 }, { 25562, 10, -4 }, { -2153, 10, -3 }, { 38275, 10, -4 }, { 29359, 10, -4 }, { 22723, 10, -4 }, { 20217, 10, -4 }, { 4393, 10, -4 } }, z { { 1094, 10, -4 }, { 1581, 10, -4 }, { 885, 10, -4 }, { -2655, 10, -4 }, { -1616, 10, -4 }, { -4644, 10, -4 }, { 229, 10, -4 }, { -18, 10, -2 }, { -2368, 10, -4 }, { 1317, 10, -4 }, { 8579, 10, -4 }, { -1294, 10, -4 }, { 544, 10, -4 }, { 149, 10, -4 }, { -10176, 10, -4 }, { -10997, 10, -4 }, { -2509, 10, -4 }, { -3683, 10, -4 }, { 275, 10, -3 }, { 6839, 10, -4 }, { 14447, 10, -4 }, { 14634, 10, -4 }, { -189, 10, -3 }, { 822, 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 "005255B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 399186, 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 { 25398, 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 { "10967382 1 18049721819594572356", "12491281 212 18336552603486026072", "13140716 1 18265900331368926091", "13380535 21 18266468602792004206", "13380535 76 18268706113149184541", "14817 1 14392429512301646333", "15309172 13 18048602521126771465", "15906896 17 18201152157725746285", "16945 1 18410576184190570014", "193761 8 18265895761413206359", "19973954 147 18410011074100791852", "20510252 161 18341330101678087464", "20871998 184 18272370909826998263", "21501502 16 18335707182276488108", "21524375 3 17984697810309550133", "2334 1 17977385258925289135", "23402539 116 18342444933854992109", "23419403 2 16534754556396830309", "23552423 10 18042402602706378854", "23559900 14 18198626524373662678", "2748010 2 18122337149558862943", "305870 269 17834679288284928329", "528886 8 18193831553151860496", "54173680 148 18409448085413614978", "6992083 37 18187369779150229892", "81228 2 18335988644267810273", "8809292 202 18260548978011555842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 469, 10, -2 }, { 282, 10, -2 }, { 69, 10, -2 }, { 339, 10, -2 }, { 14, 10, -2 }, { -3, 10, -2 }, { -37, 10, -2 }, { -32, 10, -2 }, { -277, 10, -2 }, { -33, 10, -2 }, { -17, 10, -2 }, { -21, 10, -2 }, { -29, 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 { 583398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1491, 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 { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "18", "1 -0.23", "10 -0.15", "12 -0.15", "13 0.08", "14 0.71", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "23 0.15", "24 0.45", "3 -0.57", "4 -0.17", "5 0.03", "6 0.14", "7 0.08", "8 -0.14", "9 -0.15" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 11 hydrophobe", "1 2 donor", "1 3 acceptor", "6 1 4 5 7 8 14 rings", "6 5 7 9 10 12 13 rings" } } }, count { heavy-atom 14, 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 3 } }