PC-Compounds ::= { { id { id cid 5275520 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 12, 28, 12, 4, 5, 13, 14, 6, 15, 16, 8, 9, 7, 17, 10, 11, 18, 19, 20, 12, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 8, right 9, rtop 21, rbottom 12, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { -35412, 10, -4 }, { -41733, 10, -4 }, { 3507, 10, -4 }, { 10883, 10, -4 }, { -11506, 10, -4 }, { 25513, 10, -4 }, { 35747, 10, -4 }, { -18971, 10, -4 }, { -18406, 10, -4 }, { 50202, 10, -4 }, { 33214, 10, -4 }, { -33038, 10, -4 }, { 7447, 10, -4 }, { 5532, 10, -4 }, { 6612, 10, -4 }, { 9466, 10, -4 }, { 27884, 10, -4 }, { -1241, 10, -3 }, { -22352, 10, -4 }, { -27503, 10, -4 }, { -13126, 10, -4 }, { 54167, 10, -4 }, { 56132, 10, -4 }, { 51544, 10, -4 }, { 37325, 10, -4 }, { 38188, 10, -4 }, { 22684, 10, -4 }, { -44996, 10, -4 } }, y { { -18488, 10, -4 }, { 3024, 10, -4 }, { 9448, 10, -4 }, { -2493, 10, -4 }, { 7606, 10, -4 }, { 186, 10, -4 }, { -2212, 10, -4 }, { 19628, 10, -4 }, { -3536, 10, -4 }, { 73, 10, -3 }, { -8468, 10, -4 }, { -5424, 10, -4 }, { 11332, 10, -4 }, { 18412, 10, -4 }, { -4803, 10, -4 }, { -11539, 10, -4 }, { 4808, 10, -4 }, { 25694, 10, -4 }, { 25939, 10, -4 }, { 16964, 10, -4 }, { -124, 10, -2 }, { 7837, 10, -4 }, { -8461, 10, -4 }, { 5084, 10, -4 }, { -18616, 10, -4 }, { -2606, 10, -4 }, { -9035, 10, -4 }, { -20352, 10, -4 } }, z { { 1766, 10, -4 }, { -2064, 10, -4 }, { 4, 10, -3 }, { -6174, 10, -4 }, { 91, 10, -3 }, { -8349, 10, -4 }, { 66, 10, -4 }, { 6192, 10, -4 }, { -2186, 10, -4 }, { -2768, 10, -4 }, { 13524, 10, -4 }, { -956, 10, -4 }, { 10105, 10, -4 }, { -5967, 10, -4 }, { -16027, 10, -4 }, { -155, 10, -4 }, { -17925, 10, -4 }, { 12541, 10, -4 }, { -2087, 10, -4 }, { 12494, 10, -4 }, { -5587, 10, -4 }, { 4553, 10, -4 }, { -2309, 10, -4 }, { -12725, 10, -4 }, { 13759, 10, -4 }, { 21335, 10, -4 }, { 16361, 10, -4 }, { 2722, 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 "00507F8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 194246, 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 { 30503, 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 { "11062470 55 17458345238751603708", "11132069 177 17203602718085152446", "114248 4 14490193821103507630", "11987891 27 17894344488602872790", "12815109 37 18409728460778360709", "12932764 1 17822861862185143628", "14251717 144 17022900134440201354", "14943859 89 8718826487765505900", "177051 138 18408603630798533070", "17834072 33 18260271867417508564", "18186145 218 13551188913719533477", "200 152 17312822675829208676", "20279233 1 17632300064251036063", "20281407 28 18130791169895034543", "20528008 55 16702297957874915551", "20645477 70 15213295288663813128", "20828058 21 18131636656267605852", "21061003 4 16774076284549394737", "22485316 2 18113896065558769526", "22959321 94 18411697711958180139", "23402539 116 18411975871088029471", "23402655 69 16588295060320670598", "23532345 42 18340195384488320160", "23557571 272 17988652830780599964", "23559900 14 18129385895624938358", "573450 72 18261947453664485864", "5902787 121 18339922731126236051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 909, 10, -2 }, { 139, 10, -2 }, { 91, 10, -2 }, { 348, 10, -2 }, { 19, 10, -2 }, { 17, 10, -2 }, { -209, 10, -2 }, { 18, 10, -2 }, { -15, 10, -1 }, { 3, 10, -1 }, { 69, 10, -2 }, { -8, 10, -2 }, { -44, 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 { 445049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 146, 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, 34, 30, 35, 51, 22, 12, 17, 45, 2, 15, 23, 4, 29, 40, 19, 37, 26, 28, 46, 44, 39, 6, 47, 7, 33, 5, 21, 32, 25, 43, 10, 8, 16, 13, 11, 36, 42, 9, 49, 52, 20, 50, 27, 31, 3, 14, 48, 24, 41, 38, 18 } } } } }, 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 -0.65", "10 0.14", "11 0.14", "12 0.71", "17 0.15", "2 -0.57", "21 0.15", "28 0.5", "3 0.14", "4 0.14", "5 -0.28", "6 -0.29", "7 -0.28", "8 0.14", "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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 12 anion", "3 7 10 11 hydrophobe", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 12, 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 } } }