PC-Compounds ::= { { id { id cid 63257514 }, 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 }, element { cl, f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 14, 20, 11, 8, 8, 9, 11, 22, 12, 29, 30, 15, 12, 16, 11, 13, 14, 17, 15, 23, 18, 19, 20, 24, 21, 25, 19, 26, 27, 21, 28 }, order { single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -12246, 10, -4 }, { 51338, 10, -4 }, { 5173, 10, -4 }, { -53405, 10, -4 }, { -34722, 10, -4 }, { 854, 10, -3 }, { 21083, 10, -4 }, { -41073, 10, -4 }, { 22523, 10, -4 }, { -13515, 10, -4 }, { 813, 10, -4 }, { 28648, 10, -4 }, { -20375, 10, -4 }, { -20367, 10, -4 }, { -34088, 10, -4 }, { 30186, 10, -4 }, { 42436, 10, -4 }, { -34081, 10, -4 }, { -4094, 10, -3 }, { 43974, 10, -4 }, { 50099, 10, -4 }, { 3516, 10, -4 }, { -14888, 10, -4 }, { 26278, 10, -4 }, { 4734, 10, -3 }, { -39564, 10, -4 }, { -51619, 10, -4 }, { 60833, 10, -4 }, { 25784, 10, -4 }, { 11077, 10, -4 } }, y { { 33144, 10, -4 }, { 12285, 10, -4 }, { 17688, 10, -4 }, { -1698, 10, -3 }, { -25633, 10, -4 }, { -1269, 10, -4 }, { -23226, 10, -4 }, { -16264, 10, -4 }, { -3338, 10, -4 }, { 8113, 10, -4 }, { 8733, 10, -4 }, { -14079, 10, -4 }, { -3457, 10, -4 }, { 18661, 10, -4 }, { -4481, 10, -4 }, { 5572, 10, -4 }, { -15911, 10, -4 }, { 17637, 10, -4 }, { 6066, 10, -4 }, { 3741, 10, -4 }, { -7001, 10, -4 }, { -7947, 10, -4 }, { -11559, 10, -4 }, { 14157, 10, -4 }, { -24238, 10, -4 }, { 25767, 10, -4 }, { 5619, 10, -4 }, { -8424, 10, -4 }, { -30936, 10, -4 }, { -22364, 10, -4 } }, z { { 10348, 10, -4 }, { -13747, 10, -4 }, { -1043, 10, -3 }, { -3313, 10, -4 }, { -10929, 10, -4 }, { 2982, 10, -4 }, { 16171, 10, -4 }, { -5515, 10, -4 }, { 2046, 10, -4 }, { -417, 10, -4 }, { -3046, 10, -4 }, { 8503, 10, -4 }, { -4106, 10, -4 }, { 5613, 10, -4 }, { -1766, 10, -4 }, { -5467, 10, -4 }, { 7444, 10, -4 }, { 7956, 10, -4 }, { 4267, 10, -4 }, { -6524, 10, -4 }, { -68, 10, -4 }, { 8747, 10, -4 }, { -8866, 10, -4 }, { -10723, 10, -4 }, { 12423, 10, -4 }, { 12649, 10, -4 }, { 6246, 10, -4 }, { -897, 10, -4 }, { 20737, 10, -4 }, { 17111, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C53BAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783351, 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 { 45754, 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 { "10090160 65 17530969098821650236", "10369192 42 16841883291900906960", "10616163 171 18341331106669221135", "10912923 1 18408326566631851320", "11045515 52 18186236230054599205", "11046707 91 18342454850802531349", "11056379 131 18200323121210047325", "11265709 11 18342738559473543761", "11578080 2 18190434173902492333", "12107183 9 17472418755627378000", "12236239 1 18334299747231724589", "12553582 1 18272077349202817055", "12616971 3 18114184082087176728", "12788726 201 18341618109595363443", "13167823 11 18336548226882670290", "13583140 156 17059196069544832810", "13760787 19 18410295770065623657", "14528608 73 18260274066303776524", "14576447 43 18334855064817238462", "14787075 74 18337959012281811260", "15250474 111 18337100181683546826", "15375462 189 18335422339623359481", "15537594 2 18337121115501002715", "17349148 13 17603866680972566048", "17357779 13 16298385747219834468", "17804303 29 18131630093262191377", "17834072 33 18408325484157648316", "18222031 100 17846205709507744197", "19050596 39 18336265635399033752", "19377110 9 18408035217778476720", "19422 9 18337673014609072666", "200 152 18260548926550705673", "20028762 73 18262228938044508530", "20281475 54 18336821992477402754", "20291156 8 18411414038179422163", "20511986 3 18261380122960733285", "20645477 70 16153706467172335618", "21054139 6 18333447660396772570", "21267235 1 18411708711675315343", "21650355 55 18201434753805329377", "21709351 56 17895193239066082734", "2297311 6 17917443024431418524", "23366157 5 18051131686150819641", "23402539 116 18409445869099532190", "23557571 272 17489321754098020117", "23559900 14 18272358785092396489", "23598288 3 18270954627107647604", "238078 22 18343305894082276177", "34797466 226 17417820586190286492", "351380 3 18340484560352279727", "474 4 17822305612644636628", "5104073 3 18202562882235469480", "573450 72 18340204089980762680", "602551 16 17632290211670373334", "603831 33 18334855008887562138", "6913067 236 17458614658066682364", "7097593 13 17831855751104158442", "7970288 3 18200304554404758431", "9709674 26 18187934906799815434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39422, 10, -2 }, { 1103, 10, -2 }, { 277, 10, -2 }, { 11, 10, -1 }, { 399, 10, -2 }, { 45, 10, -2 }, { 9, 10, -2 }, { -418, 10, -2 }, { -118, 10, -2 }, { -253, 10, -2 }, { 44, 10, -2 }, { 6, 10, -1 }, { -5, 10, -2 }, { -25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 845704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 12, 15, 3, 17, 13, 11, 6, 7, 10, 4, 9, 16, 18, 5, 14, 8, 19, 2 } } } } }, 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 -0.18", "10 0.09", "11 0.54", "12 0.1", "13 -0.15", "14 0.18", "15 0.13", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.19", "21 -0.15", "22 0.37", "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", "4 -0.52", "5 -0.52", "6 -0.55", "7 -0.9", "8 0.91", "9 0.12" } }, { 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 { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 10 13 14 15 18 19 rings", "6 9 12 16 17 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }