PC-Compounds ::= { { id { id cid 5916040 }, 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 { o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 13, 13, 14, 14 }, aid2 { 7, 11, 10, 12, 12, 14, 22, 7, 9, 10, 8, 15, 10, 16, 17, 11, 12, 18, 13, 14, 19, 20, 21 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 9, right 13, rtop 14, rbottom 19, parity same, type planar } }, 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 { { 3471, 10, -4 }, { -31564, 10, -4 }, { 332, 10, -3 }, { 1178, 10, -4 }, { 41308, 10, -4 }, { -14649, 10, -4 }, { -10018, 10, -4 }, { -21831, 10, -4 }, { -3509, 10, -4 }, { -24521, 10, -4 }, { 7227, 10, -4 }, { 744, 10, -4 }, { 19204, 10, -4 }, { 29642, 10, -4 }, { -1063, 10, -3 }, { -19135, 10, -4 }, { -29825, 10, -4 }, { -5686, 10, -4 }, { 21731, 10, -4 }, { 26602, 10, -4 }, { 32248, 10, -4 }, { 39066, 10, -4 } }, y { { -13343, 10, -4 }, { -3844, 10, -4 }, { 19426, 10, -4 }, { 3018, 10, -3 }, { -7188, 10, -4 }, { 1193, 10, -4 }, { -9786, 10, -4 }, { -18068, 10, -4 }, { 7302, 10, -4 }, { -6034, 10, -4 }, { -3087, 10, -4 }, { 20216, 10, -4 }, { -3317, 10, -4 }, { -13647, 10, -4 }, { -7381, 10, -4 }, { -27218, 10, -4 }, { -20055, 10, -4 }, { 8256, 10, -4 }, { 4512, 10, -4 }, { -21254, 10, -4 }, { -1874, 10, -3 }, { -3137, 10, -4 } }, z { { -7004, 10, -4 }, { 13297, 10, -4 }, { -14418, 10, -4 }, { 5663, 10, -4 }, { 275, 10, -4 }, { -2375, 10, -4 }, { -10885, 10, -4 }, { -5513, 10, -4 }, { 4446, 10, -4 }, { 3702, 10, -4 }, { 1885, 10, -4 }, { -2087, 10, -4 }, { 7841, 10, -4 }, { 5173, 10, -4 }, { -21557, 10, -4 }, { -183, 10, -4 }, { -12693, 10, -4 }, { 15136, 10, -4 }, { 1495, 10, -3 }, { -2073, 10, -4 }, { 14501, 10, -4 }, { -828, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005A458800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 311873, 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 { 40652, 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 { "12119455 92 12823016365778446730", "12423570 1 16181368946654736367", "13024252 1 16081939109221850778", "13380536 53 18059584541969832526", "16945 1 18130787815409622787", "17841504 4 18191593149494100611", "17844478 74 18341049610491610458", "207724 885 18340766030733082819", "20871998 184 18269554927467314556", "21061003 4 18333730238588961883", "21524375 3 17115485365402422400", "22112679 90 18201167657777381669", "23552423 10 17836357520959325103", "2748010 2 18268403846283500332", "305870 269 17907578386717340521", "528862 383 18046340009532229001", "6992083 37 18202282528356225859", "7364860 26 17981319307128866352", "81228 2 18119234082900754576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25379, 10, -2 }, { 431, 10, -2 }, { 237, 10, -2 }, { 107, 10, -2 }, { 276, 10, -2 }, { 202, 10, -2 }, { -8, 10, -2 }, { -29, 10, -1 }, { 113, 10, -2 }, { 15, 10, -2 }, { -29, 10, -2 }, { -36, 10, -2 }, { 8, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 537302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1416, 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 "2010.07.16" }, value ivec { 1, 4, 2, 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 { "16", "1 -0.33", "10 0.58", "11 -0.06", "12 0.91", "13 -0.29", "14 0.42", "19 0.15", "2 -0.57", "22 0.4", "3 -0.9", "4 -0.9", "5 -0.68", "6 -0.59", "7 0.48", "8 0.05", "9 0.33" } }, { 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 { 26, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "3 3 4 12 anion", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }