PC-Compound ::= { id { id cid 493729 }, 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, 33 }, element { o, n, n, n, n, n, c, c, 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, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 7, 8, 11, 7, 17, 13, 17, 13, 29, 30, 14, 32, 33, 9, 12, 21, 22, 10, 13, 11, 14, 23, 15, 16, 18, 24, 19, 25, 26, 20, 27, 20, 28, 31 }, order { double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, 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, 33 }, conformers { { x { { -37168, 10, -4 }, { 2048, 10, -4 }, { -2119, 10, -4 }, { -23656, 10, -4 }, { -38809, 10, -4 }, { -23253, 10, -4 }, { -5586, 10, -4 }, { 15105, 10, -4 }, { -17384, 10, -4 }, { -16677, 10, -4 }, { -4601, 10, -4 }, { 26059, 10, -4 }, { -26563, 10, -4 }, { -26348, 10, -4 }, { 3059, 10, -3 }, { 31488, 10, -4 }, { -11778, 10, -4 }, { 40742, 10, -4 }, { 41642, 10, -4 }, { 4627, 10, -3 }, { 16143, 10, -4 }, { 15534, 10, -4 }, { -52, 10, -4 }, { 26416, 10, -4 }, { 27963, 10, -4 }, { -9751, 10, -4 }, { 44354, 10, -4 }, { 45945, 10, -4 }, { -41431, 10, -4 }, { -45164, 10, -4 }, { 54176, 10, -4 }, { -14669, 10, -4 }, { -29788, 10, -4 } }, y { { -1769, 10, -3 }, { -1912, 10, -4 }, { 21565, 10, -4 }, { 25896, 10, -4 }, { 8496, 10, -4 }, { -33913, 10, -4 }, { 8597, 10, -4 }, { -892, 10, -4 }, { 3452, 10, -4 }, { -10654, 10, -4 }, { -13673, 10, -4 }, { -1375, 10, -4 }, { 12689, 10, -4 }, { -20511, 10, -4 }, { 10432, 10, -4 }, { -13621, 10, -4 }, { 29467, 10, -4 }, { 9984, 10, -4 }, { -14069, 10, -4 }, { -2267, 10, -4 }, { -9088, 10, -4 }, { 8388, 10, -4 }, { -23079, 10, -4 }, { 20042, 10, -4 }, { -22877, 10, -4 }, { 4012, 10, -3 }, { 19174, 10, -4 }, { -23608, 10, -4 }, { -1203, 10, -4 }, { 15551, 10, -4 }, { -2615, 10, -4 }, { -37062, 10, -4 }, { -41197, 10, -4 } }, z { { -7687, 10, -4 }, { 10054, 10, -4 }, { 6472, 10, -4 }, { -4024, 10, -4 }, { -10007, 10, -4 }, { 236, 10, -4 }, { 5718, 10, -4 }, { 1618, 10, -3 }, { 483, 10, -4 }, { 178, 10, -3 }, { 7709, 10, -4 }, { 5873, 10, -4 }, { -4494, 10, -4 }, { -2137, 10, -4 }, { 146, 10, -4 }, { 2225, 10, -4 }, { 1358, 10, -4 }, { -941, 10, -3 }, { -7328, 10, -4 }, { -13146, 10, -4 }, { 23399, 10, -4 }, { 22006, 10, -4 }, { 10513, 10, -4 }, { 3003, 10, -4 }, { 669, 10, -3 }, { 1584, 10, -4 }, { -13932, 10, -4 }, { -10238, 10, -4 }, { -10526, 10, -4 }, { -13494, 10, -4 }, { -20583, 10, -4 }, { 4612, 10, -4 }, { -2455, 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 "000788A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 489008, 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 { 45949, 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 { "10498660 4 18335416880999494420", "10730089 88 18201162061408679926", "10756046 5 18335140860837049366", "11578080 2 17560231552216721593", "11640471 11 17603591785690619364", "12173636 292 18337100155833985245", "12363563 72 16271357497025893096", "12553582 1 18265608977936234331", "12670546 177 18408604764458753660", "12707595 3 17060337431544976706", "12714826 92 18060423533893006890", "12892183 10 9943804470045695132", "14251757 5 18335702780024901455", "14790565 3 18267587901751695281", "15475509 8 18271811237788055623", "16752209 62 18267007367763736177", "16945 1 18266440067145496817", "18219364 16 14707222040717851294", "18785283 64 17257667612215782249", "19591789 44 18339358553250122169", "19862831 5 18187083932144244208", "20645476 183 18117273653583793579", "20871999 31 18410011065416015647", "21524375 3 17826798031807328528", "21713013 43 18130520703331116446", "22182313 1 18123729097294656249", "22393880 68 18340498781537285526", "22620623 9 18202557385046406799", "22802520 49 18201711856046052576", "22907989 373 18341618113421033917", "23352939 185 18198915892624056985", "23402539 116 18334007320504861184", "23557571 272 18270667771011259512", "23559900 14 18341887507393433240", "23566358 2 18192418895506252989", "2748010 2 18050542313399649313", "3082319 5 18408609145578602698", "4028521 119 18113621140623801092", "474 4 17095538296403235988", "6049 1 18060413646967793928", "633830 44 16950576441476995426", "7364860 26 17475228476145886651", "7615 1 17749373846426752970", "81228 2 18409442626552386985", "9709674 26 18200316511724637014", "9981440 41 17824831281269556280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38082, 10, -2 }, { 787, 10, -2 }, { 299, 10, -2 }, { 112, 10, -2 }, { 594, 10, -2 }, { 12, 10, -2 }, { -1, 10, -1 }, { 147, 10, -2 }, { 377, 10, -2 }, { -313, 10, -2 }, { 18, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 844304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2014, 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, 6, 20, 22, 21, 24, 33, 35, 23, 7, 25, 10, 9, 26, 18, 34, 19, 5, 11, 32, 12, 3, 31, 13, 8, 30, 29, 15, 4, 14, 17, 2, 16, 27, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.57", "10 -0.09", "11 -0.3", "12 -0.14", "13 0.41", "14 0.72", "15 -0.15", "16 -0.15", "17 0.47", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.4", "31 0.15", "32 0.37", "33 0.37", "4 -0.62", "5 -0.9", "6 -0.8", "7 0.11", "8 0.4" } }, { 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 { 3, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "3 2 3 7 cation", "3 3 4 17 cation", "5 2 7 9 10 11 rings", "6 12 15 16 18 19 20 rings", "6 3 4 7 9 13 17 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }