PC-Compounds ::= { { id { id cid 7204 }, 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, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12 }, aid2 { 10, 6, 12, 13, 22, 13, 6, 7, 9, 8, 10, 14, 11, 15, 16, 17, 18, 11, 19, 13, 20, 21 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 46166, 10, -4 }, { -1116, 10, -3 }, { -41901, 10, -4 }, { -36525, 10, -4 }, { 9147, 10, -4 }, { 2136, 10, -4 }, { 22763, 10, -4 }, { 874, 10, -3 }, { 2235, 10, -4 }, { 29368, 10, -4 }, { 22356, 10, -4 }, { -19907, 10, -4 }, { -33419, 10, -4 }, { 2825, 10, -3 }, { 3434, 10, -4 }, { 9074, 10, -4 }, { -2001, 10, -4 }, { -5801, 10, -4 }, { 27376, 10, -4 }, { -21031, 10, -4 }, { -16019, 10, -4 }, { -50812, 10, -4 } }, y { { -3518, 10, -4 }, { -158, 10, -4 }, { -9447, 10, -4 }, { 903, 10, -3 }, { 10613, 10, -4 }, { -798, 10, -4 }, { 9779, 10, -4 }, { -13044, 10, -4 }, { 23802, 10, -4 }, { -2468, 10, -4 }, { -13879, 10, -4 }, { -8223, 10, -4 }, { -169, 10, -3 }, { 18664, 10, -4 }, { -22002, 10, -4 }, { 3177, 10, -3 }, { 26693, 10, -4 }, { 23272, 10, -4 }, { -23485, 10, -4 }, { -1797, 10, -3 }, { -9401, 10, -4 }, { -5415, 10, -4 } }, z { { 5282, 10, -4 }, { -7041, 10, -4 }, { 8935, 10, -4 }, { -3249, 10, -4 }, { -235, 10, -4 }, { -4134, 10, -4 }, { 2677, 10, -4 }, { -5122, 10, -4 }, { 865, 10, -4 }, { 1689, 10, -4 }, { -221, 10, -3 }, { 822, 10, -4 }, { 1724, 10, -4 }, { 5718, 10, -4 }, { -8233, 10, -4 }, { 3978, 10, -4 }, { -881, 10, -3 }, { 8285, 10, -4 }, { -3041, 10, -4 }, { -4034, 10, -4 }, { 11009, 10, -4 }, { 9677, 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 "00001C2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 326551, 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 { 25434, 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 { "10130415 120 18335135401711907776", "10219947 1 18344145895064126982", "10465860 250 18187640293375156072", "10980938 120 18342457079505527190", "11132069 177 18202555185986403014", "11471102 20 18412537713145571092", "11471102 22 18411709797890448363", "12032990 46 18410859832742661262", "12251169 10 18341333378885943975", "124424 183 18260822692282640117", "13922767 16 18272928332088788145", "14144814 61 18342179959947414507", "14252887 29 18272658922065848798", "15279308 132 17894632573508099587", "15375462 189 18186792587238138498", "15501101 241 18334295409050933917", "16945 1 18270946995609657974", "200 152 18059845195688708991", "20201158 50 18408040693297471019", "20279233 1 18333732403658660855", "20645477 70 18200304399595485983", "20871998 22 18271252608039016518", "21256008 23 18413389843188951108", "21501502 16 18121501524901007183", "23380061 451 17676478415743469562", "23402539 116 18342446037086736398", "265663 24 13039185892607537948", "2748010 2 17984130458293621486", "4990 188 11746935356844837722", "53655031 270 18343863295096070176", "8809292 202 18187368761163612611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2518, 10, -1 }, { 723, 10, -2 }, { 17, 10, -1 }, { 75, 10, -2 }, { 261, 10, -2 }, { 82, 10, -2 }, { -3, 10, -2 }, { -162, 10, -2 }, { -19, 10, -1 }, { -21, 10, -2 }, { 3, 10, -2 }, { 1, 10, -1 }, { -8, 10, -2 }, { 37, 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 { 510717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 148, 10, 0 } } } } }, 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 { 1, 21, 5, 2, 23, 22, 20, 17, 13, 15, 18, 6, 16, 11, 9, 14, 8, 7, 10, 3, 12, 4, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 0.18", "11 -0.15", "12 0.34", "13 0.66", "14 0.15", "15 0.15", "19 0.15", "2 -0.36", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "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 { 3, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 13 anion", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 13, 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 } } }