PC-Compounds ::= { { id { id cid 52643217 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 15, 6, 12, 8, 12, 14, 15, 22, 7, 8, 9, 10, 11, 16, 23, 17, 24, 17, 25, 26, 27, 14, 18, 19, 16, 22, 28, 20, 29, 21, 30, 21, 31, 32 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 7, lbottom 23, right 16, rtop 15, rbottom 22, parity same, 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, 29, 30, 31, 32 }, conformers { { x { { -22081, 10, -4 }, { 13161, 10, -4 }, { 22507, 10, -4 }, { -7441, 10, -4 }, { -3882, 10, -4 }, { 19964, 10, -4 }, { 21624, 10, -4 }, { 253, 10, -2 }, { 16002, 10, -4 }, { 2897, 10, -3 }, { 32594, 10, -4 }, { 14812, 10, -4 }, { -28558, 10, -4 }, { -1925, 10, -3 }, { -7847, 10, -4 }, { 2871, 10, -4 }, { 34424, 10, -4 }, { -40981, 10, -4 }, { -22516, 10, -4 }, { -43964, 10, -4 }, { -34866, 10, -4 }, { -84, 10, -3 }, { 23427, 10, -4 }, { 30572, 10, -4 }, { 36781, 10, -4 }, { 4896, 10, -4 }, { 19844, 10, -4 }, { 40108, 10, -4 }, { -48133, 10, -4 }, { -15478, 10, -4 }, { -53525, 10, -4 }, { -37358, 10, -4 } }, y { { 15517, 10, -4 }, { -2468, 10, -4 }, { -24506, 10, -4 }, { 1156, 10, -4 }, { 47393, 10, -4 }, { -3754, 10, -4 }, { 6093, 10, -4 }, { -16338, 10, -4 }, { 19383, 10, -4 }, { 288, 10, -3 }, { -19768, 10, -4 }, { -15653, 10, -4 }, { 45, 10, -3 }, { -5843, 10, -4 }, { 12458, 10, -4 }, { 22597, 10, -4 }, { -9977, 10, -4 }, { -5381, 10, -4 }, { -18417, 10, -4 }, { -17829, 10, -4 }, { -2428, 10, -3 }, { 36287, 10, -4 }, { 27359, 10, -4 }, { 10271, 10, -4 }, { -29693, 10, -4 }, { -20051, 10, -4 }, { -14743, 10, -4 }, { -12304, 10, -4 }, { -403, 10, -4 }, { -23545, 10, -4 }, { -22517, 10, -4 }, { -33958, 10, -4 } }, z { { 7668, 10, -4 }, { 17267, 10, -4 }, { 1448, 10, -3 }, { -7972, 10, -4 }, { 2262, 10, -4 }, { 5552, 10, -4 }, { -3969, 10, -4 }, { 396, 10, -3 }, { -2315, 10, -4 }, { -15409, 10, -4 }, { -724, 10, -3 }, { 22872, 10, -4 }, { 2346, 10, -4 }, { -5975, 10, -4 }, { -1309, 10, -4 }, { -957, 10, -4 }, { -17034, 10, -4 }, { 5319, 10, -4 }, { -11502, 10, -4 }, { -28, 10, -3 }, { -8584, 10, -4 }, { 819, 10, -4 }, { -2296, 10, -4 }, { -23229, 10, -4 }, { -8455, 10, -4 }, { 24447, 10, -4 }, { 32566, 10, -4 }, { -25998, 10, -4 }, { 11795, 10, -4 }, { -17996, 10, -4 }, { 1894, 10, -4 }, { -12847, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0323459100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 573611, 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 { 40825, 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 { "11578080 2 17896294996424405908", "11582403 64 13986076660731738678", "12403259 327 15123516929834753399", "12553582 1 18411135831583490903", "12633257 1 14476965596799795567", "12788726 201 18191311463979628857", "13009979 54 17898840263079957626", "13140716 1 18338224960613760153", "13583140 156 14117796882534589245", "14787075 74 18262806297449027836", "15664445 248 18340486780449308484", "16752209 62 17906725912923641301", "17349148 13 17458909228704627266", "17818456 19 17845671308639977873", "20291156 8 18412267237595975127", "20442098 301 18201717400954560527", "20645477 70 18051684740504222943", "21421861 104 18266737068550282353", "21634736 98 18262533502468872798", "21731516 1 18336257955580848290", "2255824 54 17978508959851386173", "22907989 373 18192154785034951725", "23184049 29 18339069389844348292", "23419403 2 14721466209239248112", "23559900 14 17988365983184326471", "23598288 3 17828211990806960392", "238 59 17899704745132158953", "314173 41 18339367473633451751", "34934 24 18412263951735373973", "352729 6 17545041507158791221", "5845 1 13843696295487938621", "7097593 13 18269840964190098833", "7364860 26 18055074530046213141", "90525 40 17615414662267374480", "9981440 41 16687384487046504713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4349, 10, -1 }, { 665, 10, -2 }, { 399, 10, -2 }, { 152, 10, -2 }, { 419, 10, -2 }, { 482, 10, -2 }, { -51, 10, -2 }, { -558, 10, -2 }, { 132, 10, -2 }, { 14, 10, -2 }, { -21, 10, -2 }, { -114, 10, -2 }, { -96, 10, -2 }, { -99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 965798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 20, 6, 9, 15, 21, 17, 19, 11, 14, 7, 13, 8, 2, 12, 16, 18, 5, 4, 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 { "30", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.56", "13 0.04", "14 0.23", "15 0.33", "16 0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.49", "23 0.15", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.56", "6 0.08", "7 0.03", "8 0.08", "9 -0.18" } }, { 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 { 26, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 13 14 15 rings", "5 2 3 6 8 12 rings", "6 13 14 18 19 20 21 rings", "6 6 7 8 10 11 17 rings" } } }, count { heavy-atom 22, 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 } } }