PC-Compounds ::= { { id { id cid 3032471 }, 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 }, element { s, n, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 9, 11, 11, 11, 14, 14, 14 }, aid2 { 12, 14, 9, 10, 17, 10, 12, 10, 13, 12, 13, 7, 13, 8, 11, 15, 16, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 13, right 7, rtop -1, rbottom 8, 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, 18, 19, 20, 21, 22, 23 }, conformers { { x { { 653, 10, -4 }, { 20291, 10, -4 }, { 10605, 10, -4 }, { -2836, 10, -4 }, { -13029, 10, -4 }, { -25765, 10, -4 }, { -319, 10, -2 }, { -37458, 10, -4 }, { 3349, 10, -3 }, { 897, 10, -3 }, { 43757, 10, -4 }, { -741, 10, -4 }, { -13312, 10, -4 }, { 7277, 10, -4 }, { 33724, 10, -4 }, { 36287, 10, -4 }, { 18889, 10, -4 }, { 43982, 10, -4 }, { 41456, 10, -4 }, { 5375, 10, -3 }, { 17161, 10, -4 }, { 8233, 10, -4 }, { 563, 10, -4 } }, y { { -32255, 10, -4 }, { 13648, 10, -4 }, { -76, 10, -2 }, { 1222, 10, -3 }, { -9387, 10, -4 }, { 10087, 10, -4 }, { 11864, 10, -4 }, { 13465, 10, -4 }, { 8324, 10, -4 }, { 5828, 10, -4 }, { 19357, 10, -4 }, { -14504, 10, -4 }, { 4034, 10, -4 }, { -3508, 10, -3 }, { 1999, 10, -4 }, { 2075, 10, -4 }, { 23687, 10, -4 }, { 2576, 10, -3 }, { 25699, 10, -4 }, { 1513, 10, -3 }, { -30523, 10, -4 }, { -45836, 10, -4 }, { -30938, 10, -4 } }, z { { -439, 10, -3 }, { 58, 10, -4 }, { -2079, 10, -4 }, { -3581, 10, -4 }, { -5824, 10, -4 }, { -7234, 10, -4 }, { 3529, 10, -4 }, { 13368, 10, -4 }, { 1956, 10, -4 }, { -1931, 10, -4 }, { 3475, 10, -4 }, { -406, 10, -3 }, { -5464, 10, -4 }, { 12176, 10, -4 }, { 10907, 10, -4 }, { -6607, 10, -4 }, { 167, 10, -4 }, { -5407, 10, -4 }, { 12102, 10, -4 }, { 4903, 10, -4 }, { 13223, 10, -4 }, { 1389, 10, -3 }, { 19748, 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 "002E459700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 268722, 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 { 25415, 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 { "10382601 240 18197514925684392945", "11357001 24 17974848685711033210", "12532896 13 18411984697530691710", "12759256 9 17979620248295240759", "136203 1 17978227493327291218", "14022349 108 18192983829919058042", "15309172 13 18408037420485068076", "15502708 68 18337669711462717428", "16945 1 18122617258688676231", "17841504 4 17831587466135296923", "19021347 4 18338516447022282398", "201361 129 18057052315193869305", "204376 136 18410293627003822805", "20510252 161 18127125505349185720", "20645476 183 18115318885661619518", "20711985 344 17907281505830037274", "20871998 184 17839181058604098422", "21061003 4 17543634132559593807", "21524375 3 18343014519000135605", "21731228 192 18409172142249104866", "23402539 116 18055059124051121023", "23419403 2 17267280903890677319", "2748010 2 18409175410687887102", "305870 269 18339075991129818069", "3091708 16 9264747217896458802", "58807428 26 18409160004977566098", "7364860 26 18124876759294411550", "81228 2 17904754827834847958", "81539 233 18261955146093324725" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2571, 10, -1 }, { 555, 10, -2 }, { 363, 10, -2 }, { 95, 10, -2 }, { 37, 10, -1 }, { 479, 10, -2 }, { -24, 10, -2 }, { -648, 10, -2 }, { -156, 10, -2 }, { -49, 10, -2 }, { -91, 10, -2 }, { -5, 10, -1 }, { 22, 10, -2 }, { -51, 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 { 502929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1547, 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, 41, 52, 45, 49, 30, 3, 50, 31, 32, 54, 42, 39, 10, 56, 29, 51, 9, 55, 48, 34, 23, 33, 17, 5, 47, 28, 38, 6, 37, 18, 43, 19, 46, 12, 7, 36, 22, 24, 8, 40, 20, 26, 4, 27, 16, 53, 35, 14, 11, 25, 44, 13, 2, 15, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.33", "10 0.72", "12 0.72", "13 0.8", "14 0.23", "17 0.4", "2 -0.87", "3 -0.62", "4 -0.62", "5 -0.62", "6 -0.5", "7 0.69", "8 -0.37", "9 0.37" } }, { 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 { "5", "1 14 hydrophobe", "1 2 donor", "4 2 3 4 10 cation", "4 4 5 6 13 cation", "6 3 4 5 10 12 13 rings" } } }, count { heavy-atom 14, 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 4 } } }