PC-Compounds ::= { { id { id cid 419 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 8, 8, 10, 10 }, aid2 { 7, 9, 16, 9, 11, 17, 11, 7, 9, 12, 13, 8, 10, 14, 11, 15 }, order { double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 14, right 10, rtop 11, rbottom 15, parity any, 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 }, conformers { { x { { 12111, 10, -4 }, { 33994, 10, -4 }, { 35421, 10, -4 }, { -36459, 10, -4 }, { -37476, 10, -4 }, { 13509, 10, -4 }, { 6228, 10, -4 }, { -8714, 10, -4 }, { 28604, 10, -4 }, { -1622, 10, -3 }, { -30998, 10, -4 }, { 10545, 10, -4 }, { 10494, 10, -4 }, { -13286, 10, -4 }, { -11739, 10, -4 }, { 43801, 10, -4 }, { -46264, 10, -4 } }, y { { 18814, 10, -4 }, { -1723, 10, -3 }, { 5403, 10, -4 }, { -15081, 10, -4 }, { 7644, 10, -4 }, { -532, 10, -3 }, { 8004, 10, -4 }, { 8159, 10, -4 }, { -4743, 10, -4 }, { -2924, 10, -4 }, { -2725, 10, -4 }, { -10755, 10, -4 }, { -1084, 10, -3 }, { 18011, 10, -4 }, { -12806, 10, -4 }, { -16973, 10, -4 }, { -14773, 10, -4 } }, z { { 49, 10, -4 }, { 64, 10, -4 }, { -45, 10, -4 }, { 2, 10, -4 }, { 17, 10, -4 }, { -55, 10, -4 }, { -7, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -19, 10, -4 }, { -3, 10, -4 }, { -9095, 10, -4 }, { 8916, 10, -4 }, { 31, 10, -4 }, { -47, 10, -4 }, { 84, 10, -4 }, { 19, 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 "000001A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157439, 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 { 4098, 10, -2 } }, { 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 18059857250960243134", "11062470 55 18412263925986279225", "12032990 46 18412267198994133862", "12932764 1 17313089861592189249", "14251717 144 18409164450015639430", "14252887 29 17988933266633285070", "14325111 11 18410575106343676197", "15477762 27 18336828692394230414", "177051 138 18273215322067322367", "18186145 218 14057012610869530430", "20201158 50 18407761434434298851", "20281407 28 18409169895939049832", "20281475 54 18408608054092420183", "20645477 70 18340483378845785911", "20871998 22 18128542574459417686", "21501925 9 18341043120542565145", "22485316 2 18409726253096624682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19703, 10, -2 }, { 696, 10, -2 }, { 15, 10, -1 }, { 57, 10, -2 }, { 162, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 226, 10, -2 }, { 0, 10, 0 }, { -41, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 384552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1169, 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 "2012.02.08" }, value ivec { 1, 28, 11, 22, 8, 9, 3, 2, 25, 15, 16, 21, 18, 7, 12, 17, 27, 14, 13, 26, 10, 4, 6, 23, 5, 24, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 -0.14", "11 0.71", "14 0.15", "15 0.15", "16 0.5", "17 0.5", "2 -0.65", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.12", "7 0.49", "8 -0.14", "9 0.66" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 anion", "3 2 3 9 anion", "3 4 5 11 anion" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }