PC-Compounds ::= { { id { id cid 6517 }, 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, 31, 32, 33 }, element { si, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 14, 15, 11, 16, 17, 12, 18, 19, 13, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 5, 10, -4 }, { 10558, 10, -4 }, { -8617, 10, -4 }, { -10542, 10, -4 }, { 8618, 10, -4 }, { 20551, 10, -4 }, { -16792, 10, -4 }, { -20517, 10, -4 }, { 16744, 10, -4 }, { 2869, 10, -3 }, { -23439, 10, -4 }, { -28654, 10, -4 }, { 23393, 10, -4 }, { 15936, 10, -4 }, { 27204, 10, -4 }, { -10729, 10, -4 }, { -24528, 10, -4 }, { -15887, 10, -4 }, { -27175, 10, -4 }, { 10646, 10, -4 }, { 2448, 10, -3 }, { 36499, 10, -4 }, { 33382, 10, -4 }, { 22271, 10, -4 }, { -29826, 10, -4 }, { -29531, 10, -4 }, { -15925, 10, -4 }, { -3645, 10, -3 }, { -33362, 10, -4 }, { -2223, 10, -3 }, { 29745, 10, -4 }, { 29523, 10, -4 }, { 15881, 10, -4 } }, y { { -9, 10, -4 }, { -863, 10, -3 }, { -10557, 10, -4 }, { 8609, 10, -4 }, { 10541, 10, -4 }, { -16752, 10, -4 }, { -20511, 10, -4 }, { 16758, 10, -4 }, { 20537, 10, -4 }, { -23411, 10, -4 }, { -28652, 10, -4 }, { 23407, 10, -4 }, { 28671, 10, -4 }, { -24482, 10, -4 }, { -10648, 10, -4 }, { -2717, 10, -3 }, { -1586, 10, -3 }, { 24495, 10, -4 }, { 10678, 10, -4 }, { 27193, 10, -4 }, { 15926, 10, -4 }, { -2976, 10, -3 }, { -15905, 10, -4 }, { -29547, 10, -4 }, { -36432, 10, -4 }, { -22227, 10, -4 }, { -3338, 10, -3 }, { 29777, 10, -4 }, { 15894, 10, -4 }, { 29519, 10, -4 }, { 36482, 10, -4 }, { 22248, 10, -4 }, { 33359, 10, -4 } }, z { { 3, 10, -4 }, { 9725, 10, -4 }, { -9722, 10, -4 }, { 9732, 10, -4 }, { -9725, 10, -4 }, { 3722, 10, -4 }, { -3728, 10, -4 }, { 374, 10, -3 }, { -3736, 10, -4 }, { 14611, 10, -4 }, { -14624, 10, -4 }, { 14637, 10, -4 }, { -14635, 10, -4 }, { -2547, 10, -4 }, { -2509, 10, -4 }, { 2537, 10, -4 }, { 2505, 10, -4 }, { -2509, 10, -4 }, { -2509, 10, -4 }, { 2497, 10, -4 }, { 2529, 10, -4 }, { 10331, 10, -4 }, { 21057, 10, -4 }, { 21019, 10, -4 }, { -1035, 10, -3 }, { -21066, 10, -4 }, { -21034, 10, -4 }, { 10365, 10, -4 }, { 21064, 10, -4 }, { 21064, 10, -4 }, { -10365, 10, -4 }, { -21046, 10, -4 }, { -21077, 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 "0000197500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 51299, 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 { 0, 10, 0 } }, { 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 17834119645445411841", "10756046 70 18336552590400553725", "12423570 1 13105548097785998852", "13380536 167 18411419539832068259", "13380536 261 18124595533378051758", "13380536 55 18336277841316527445", "14943834 7 18410575114727849984", "14993402 34 18194402178000524973", "187816 3 17545887491209011628", "20511035 2 18191046545959503977", "20711985 344 17845102942210381063", "20871998 184 17326605904571281892", "21524375 3 18050041953551601257", "22112679 90 18335696079870605742", "228727 97 17979361089757408541", "23402539 116 17764884880066427964", "23419403 2 16031457408160641419", "23526113 38 16828407844213612388", "23558518 356 18048902954347479364", "2748010 2 16609415282762449084", "3060560 45 17981352009384911685", "4369600 1 17549257485620858603", "68419 9 18341898531835555389", "6992083 37 18194390109137349778", "81228 2 18051099580579081619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26227, 10, -2 }, { 41, 10, -1 }, { 41, 10, -1 }, { 156, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { -62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -371, 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 { 467557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 171, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 27, 31, 2, 4, 26, 20, 3, 30, 21, 36, 6, 35, 19, 23, 25, 22, 5, 24, 29, 28, 34, 32, 33, 10, 13, 14, 15, 9, 16, 17, 18, 7, 11, 12, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1.19", "2 -0.58", "3 -0.58", "4 -0.58", "5 -0.58", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 8, 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 { "0" } } }, 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 } } }