PC-Compounds ::= { { id { id cid 444539 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 11, 19, 11, 4, 5, 6, 7, 12, 8, 13, 10, 14, 9, 15, 9, 16, 17, 11, 18 }, order { single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 3, lbottom 14, right 10, rtop 18, rbottom 11, parity opposite, 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 }, conformers { { x { { 38091, 10, -4 }, { 34672, 10, -4 }, { -7375, 10, -4 }, { -1191, 10, -3 }, { -16501, 10, -4 }, { 6867, 10, -4 }, { -25571, 10, -4 }, { -30163, 10, -4 }, { -34698, 10, -4 }, { 1619, 10, -3 }, { 30396, 10, -4 }, { -5263, 10, -4 }, { -13155, 10, -4 }, { 9588, 10, -4 }, { -29115, 10, -4 }, { -3727, 10, -3 }, { -45336, 10, -4 }, { 14149, 10, -4 }, { 47661, 10, -4 } }, y { { 10736, 10, -4 }, { -11212, 10, -4 }, { -2428, 10, -4 }, { 10706, 10, -4 }, { -12813, 10, -4 }, { -5303, 10, -4 }, { 13454, 10, -4 }, { -10065, 10, -4 }, { 3069, 10, -4 }, { 3931, 10, -4 }, { -77, 10, -4 }, { 19121, 10, -4 }, { -23112, 10, -4 }, { -15586, 10, -4 }, { 23672, 10, -4 }, { -18151, 10, -4 }, { 5208, 10, -4 }, { 14255, 10, -4 }, { 8609, 10, -4 } }, z { { -2822, 10, -4 }, { 237, 10, -3 }, { 656, 10, -4 }, { 188, 10, -3 }, { -1188, 10, -4 }, { 1284, 10, -4 }, { 1255, 10, -4 }, { -1813, 10, -4 }, { -592, 10, -4 }, { -867, 10, -4 }, { -163, 10, -4 }, { 3589, 10, -4 }, { -2175, 10, -4 }, { 3517, 10, -4 }, { 2266, 10, -4 }, { -325, 10, -3 }, { -1063, 10, -4 }, { -3432, 10, -4 }, { -2483, 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 "0006C87B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 283274, 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 { 20353, 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 18413385427962947672", "11062470 55 18410292527354609718", "12932764 1 17561075943029479822", "13024252 1 15864072070601356649", "14144814 61 18408604751420825154", "14325111 11 18410575076257780144", "15669948 3 18271801371383299142", "15775835 57 18335706022229058296", "18186145 218 17894629240760956070", "190213 19 17676488354039121422", "20201158 50 17989208131254322599", "20279233 1 16774075163805536246", "20871998 184 18130230470826645879", "23402539 116 18201146694722453125", "23463225 33 18337107861195289474", "23559900 14 18272646827817316328", "3248919 1 17418100883992029762", "57096353 35 18337390551462979734", "6333449 129 18343863316618333845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 666, 10, -2 }, { 136, 10, -2 }, { 62, 10, -2 }, { 433, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 32, 10, -2 }, { -28, 10, -2 }, { -45, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -28, 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 { 446411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1221, 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 { 1, 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 { "19", "1 -0.65", "10 -0.14", "11 0.71", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.5", "2 -0.57", "3 0.03", "4 -0.15", "5 -0.15", "6 -0.18", "7 -0.15", "8 -0.15", "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 { 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 { "4", "1 1 acceptor", "1 2 acceptor", "3 1 2 11 anion", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 11, 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 } } }