PC-Compound ::= { id { id cid 791477 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 7, 8, 8, 13, 16, 9, 10, 22, 6, 7, 17, 18, 8, 9, 19, 20, 21, 11, 12, 14, 23, 15, 24, 14, 15, 25, 26, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 8, right 9, rtop 4, rbottom 21, 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 }, conformers { { x { { -49841, 10, -4 }, { -37072, 10, -4 }, { 50322, 10, -4 }, { -3721, 10, -4 }, { -33414, 10, -4 }, { -27369, 10, -4 }, { -47092, 10, -4 }, { -38177, 10, -4 }, { -14443, 10, -4 }, { 9927, 10, -4 }, { 19602, 10, -4 }, { 13923, 10, -4 }, { 37097, 10, -4 }, { 33157, 10, -4 }, { 27479, 10, -4 }, { 59622, 10, -4 }, { -28138, 10, -4 }, { -3421, 10, -3 }, { -47454, 10, -4 }, { -54806, 10, -4 }, { -12055, 10, -4 }, { -5805, 10, -4 }, { 16669, 10, -4 }, { 6944, 10, -4 }, { 40094, 10, -4 }, { 30497, 10, -4 }, { 58594, 10, -4 }, { 58937, 10, -4 }, { 6966, 10, -3 } }, y { { -1706, 10, -4 }, { -20648, 10, -4 }, { -6458, 10, -4 }, { 6506, 10, -4 }, { 14935, 10, -4 }, { 1451, 10, -4 }, { 12129, 10, -4 }, { -8572, 10, -4 }, { -1806, 10, -4 }, { 3236, 10, -4 }, { 13306, 10, -4 }, { -10116, 10, -4 }, { -3284, 10, -4 }, { 10054, 10, -4 }, { -1337, 10, -3 }, { 4344, 10, -4 }, { 22648, 10, -4 }, { 18074, 10, -4 }, { 13688, 10, -4 }, { 18327, 10, -4 }, { -12339, 10, -4 }, { 16405, 10, -4 }, { 23743, 10, -4 }, { -18398, 10, -4 }, { 18376, 10, -4 }, { -23775, 10, -4 }, { 11055, 10, -4 }, { 9682, 10, -4 }, { 2, 10, -4 } }, z { { 1297, 10, -4 }, { -1568, 10, -4 }, { 956, 10, -4 }, { -996, 10, -4 }, { -1781, 10, -4 }, { -1046, 10, -4 }, { 3964, 10, -4 }, { -483, 10, -4 }, { -562, 10, -4 }, { -501, 10, -4 }, { -1095, 10, -4 }, { 582, 10, -4 }, { 468, 10, -4 }, { -613, 10, -4 }, { 1064, 10, -4 }, { 314, 10, -4 }, { 3888, 10, -4 }, { -12247, 10, -4 }, { 14807, 10, -4 }, { -708, 10, -4 }, { 162, 10, -4 }, { -1791, 10, -4 }, { -1939, 10, -4 }, { 1094, 10, -4 }, { -1122, 10, -4 }, { 191, 10, -3 }, { 8909, 10, -4 }, { -9226, 10, -4 }, { 832, 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 "000C13B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 512191, 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 { 30446, 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 { "10616163 171 18412263969316390583", "10680689 15 17458061560678391701", "12107183 9 17689998933909621513", "12236239 1 18131633370174480032", "12507557 5 18272370884120614881", "13167823 11 18409728482258673227", "13675066 3 17989201555864977748", "14123238 8 18187083944686293708", "14252887 29 17775574113463498662", "14341114 176 18340494382482958424", "15196674 1 18410574015469416820", "15242433 33 18410012104703181647", "17834072 33 18409169939310904420", "18186145 218 17967526883046474129", "19050596 39 18410294726678617061", "200 152 18272932721613832569", "20645477 56 18335981970369115429", "20645477 70 18270963423385370350", "21267235 1 18409738378206097651", "21709351 56 18335414690481816908", "221490 88 18263932209596830202", "22485316 2 18408321064383106083", "23402539 116 16877939425721596332", "23402655 69 18410573963761095244", "23559900 14 18341042003851581625", "26918003 58 18272931617865285745", "300161 21 18409441462642466909", "3545911 37 18412545397005684657", "42 15 18408605855227537117", "4214541 1 18411136926979356385", "42788 4 18411419505725602448", "4463277 17 18411700989698611532", "4990 188 18273222988921387278", "5104073 3 18411135865689743136", "542803 24 17489870422978895832", "77779 3 18410857663699644213", "9709674 26 18410300228484848087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30668, 10, -2 }, { 1253, 10, -2 }, { 154, 10, -2 }, { 61, 10, -2 }, { 249, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -35, 10, -2 }, { -62, 10, -2 }, { -87, 10, -2 }, { 3, 10, -2 }, { -4, 10, -2 }, { -3, 10, -2 }, { -23, 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 { 649449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1738, 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, 8, 9, 3, 4, 10, 7, 5, 6, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.43", "10 0.1", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.28", "2 -0.57", "21 0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.36", "4 -0.6", "5 0.14", "6 -0.12", "7 0.28", "8 0.71", "9 -0.05" } }, { 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 { 36, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 1 5 6 7 8 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 3 } }