PC-Compounds ::= { { id { id cid 68705833 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 11, 27, 45, 27, 18, 25, 26, 7, 8, 28, 29, 9, 10, 30, 31, 13, 15, 20, 32, 14, 17, 16, 18, 19, 21, 33, 16, 26, 34, 35, 36, 37, 19, 38, 22, 39, 21, 40, 41, 23, 27, 24, 42, 25, 43, 44 }, order { single, single, single, single, double, single, double, triple, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 19138, 10, -4 }, { -37874, 10, -4 }, { -19415, 10, -4 }, { -42768, 10, -4 }, { 16863, 10, -4 }, { 3948, 10, -3 }, { 41858, 10, -4 }, { 24672, 10, -4 }, { 46317, 10, -4 }, { 39529, 10, -4 }, { 5977, 10, -4 }, { -21041, 10, -4 }, { 48448, 10, -4 }, { 1103, 10, -4 }, { 48886, 10, -4 }, { -12406, 10, -4 }, { -2657, 10, -4 }, { -35055, 10, -4 }, { -16165, 10, -4 }, { 41657, 10, -4 }, { 46116, 10, -4 }, { -3989, 10, -3 }, { -5352, 10, -3 }, { -6178, 10, -3 }, { -55965, 10, -4 }, { 9805, 10, -4 }, { -31314, 10, -4 }, { 43637, 10, -4 }, { 44923, 10, -4 }, { 19728, 10, -4 }, { 23536, 10, -4 }, { 36059, 10, -4 }, { 51923, 10, -4 }, { 51259, 10, -4 }, { 40128, 10, -4 }, { 57463, 10, -4 }, { -16214, 10, -4 }, { 6, 10, -2 }, { -22785, 10, -4 }, { 39841, 10, -4 }, { 47772, 10, -4 }, { -57976, 10, -4 }, { -72428, 10, -4 }, { -61971, 10, -4 }, { -32023, 10, -4 } }, y { { -15387, 10, -4 }, { 31003, 10, -4 }, { 21087, 10, -4 }, { -15169, 10, -4 }, { -13009, 10, -4 }, { -756, 10, -3 }, { 2704, 10, -4 }, { -10667, 10, -4 }, { -11, 10, -2 }, { 16165, 10, -4 }, { -12655, 10, -4 }, { -7065, 10, -4 }, { 8556, 10, -4 }, { -10975, 10, -4 }, { -15448, 10, -4 }, { -8181, 10, -4 }, { -11541, 10, -4 }, { -4164, 10, -4 }, { -8746, 10, -4 }, { 25822, 10, -4 }, { 22017, 10, -4 }, { 8814, 10, -4 }, { 10613, 10, -4 }, { -464, 10, -4 }, { -13026, 10, -4 }, { -12098, 10, -4 }, { 20473, 10, -4 }, { -38, 10, -2 }, { -16838, 10, -4 }, { -1484, 10, -4 }, { -1842, 10, -3 }, { 19266, 10, -4 }, { 5767, 10, -4 }, { -16772, 10, -4 }, { -21679, 10, -4 }, { -19194, 10, -4 }, { -6874, 10, -4 }, { -13102, 10, -4 }, { -798, 10, -3 }, { 36303, 10, -4 }, { 29537, 10, -4 }, { 20506, 10, -4 }, { 695, 10, -4 }, { -21988, 10, -4 }, { 38808, 10, -4 } }, z { { 8404, 10, -4 }, { 661, 10, -3 }, { -2201, 10, -4 }, { -1612, 10, -4 }, { -27331, 10, -4 }, { 18777, 10, -4 }, { 7969, 10, -4 }, { 20666, 10, -4 }, { -4689, 10, -4 }, { 10787, 10, -4 }, { 6103, 10, -4 }, { 1978, 10, -4 }, { -14527, 10, -4 }, { -6859, 10, -4 }, { -7938, 10, -4 }, { -892, 10, -3 }, { 17002, 10, -4 }, { -143, 10, -4 }, { 14939, 10, -4 }, { 95, 10, -3 }, { -11708, 10, -4 }, { -589, 10, -4 }, { -2675, 10, -4 }, { -423, 10, -3 }, { -3623, 10, -4 }, { -18163, 10, -4 }, { 1023, 10, -4 }, { 28217, 10, -4 }, { 16767, 10, -4 }, { 24107, 10, -4 }, { 28331, 10, -4 }, { 20609, 10, -4 }, { -24439, 10, -4 }, { -18557, 10, -4 }, { -5931, 10, -4 }, { -2256, 10, -4 }, { -19037, 10, -4 }, { 27242, 10, -4 }, { 23533, 10, -4 }, { 3143, 10, -4 }, { -19367, 10, -4 }, { -3262, 10, -4 }, { -5895, 10, -4 }, { -4783, 10, -4 }, { 7656, 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 "04185E2900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895257, 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 { 45732, 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 { "10670039 82 18410577245512215948", "10906281 52 18341335509996487073", "11112241 14 14129626643601216981", "11796584 16 7997684337383816233", "12107698 1 18410854339822257504", "12166972 35 17203058374716190630", "12236239 1 17676764293610518451", "12596602 18 17822012050970227587", "12633257 1 17095510817228824232", "13533116 47 17676480614608697130", "13782708 43 16773225310390644783", "14251751 18 9511461100156259476", "14251764 38 18411991238629259564", "14341114 328 18261107457077796561", "14528608 73 18334010622533157498", "14739800 52 18336251444927620344", "14787075 74 18113891685124664107", "15163728 17 18271257022880170865", "15475509 35 7853566903219756869", "15849732 13 18131061599197555002", "15961568 22 18410013255717994372", "17349148 13 16950286212929823591", "17844677 252 18411984632837358291", "1813 80 13686297984672155099", "19377110 9 17894925035717736235", "19784866 140 14764352630469048131", "20511986 3 17458610234382274999", "20567600 234 16950280749789159501", "20775530 9 9510370363711859992", "21641784 216 16916799469677680545", "21781051 124 17203053005300858222", "23557571 272 18202005383085987435", "23559900 14 17985266270484472927", "23569914 152 13610333620327603033", "34797466 226 18341335569345723183", "394071 54 15864360176859951734", "474 4 17749107794387367296", "6669772 16 15338822197659148806", "7288768 16 17317599130882943672", "8988823 20 7853573496252973278", "960060 61 13829853573370051856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1385, 10, -2 }, { 252, 10, -2 }, { 18, 10, -1 }, { 627, 10, -2 }, { 193, 10, -2 }, { 24, 10, -2 }, { 435, 10, -2 }, { 174, 10, -2 }, { -4, 10, -1 }, { -17, 10, -2 }, { -211, 10, -2 }, { -76, 10, -2 }, { -66, 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 { 1153248, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2831, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 109, 90, 53, 76, 124, 136, 75, 29, 149, 101, 102, 68, 123, 100, 34, 39, 54, 65, 44, 2, 46, 88, 141, 112, 95, 142, 24, 125, 98, 63, 81, 126, 41, 13, 56, 89, 144, 80, 18, 42, 147, 7, 40, 74, 91, 118, 73, 115, 116, 47, 138, 97, 30, 67, 37, 94, 77, 16, 120, 146, 93, 83, 32, 113, 58, 1, 35, 103, 111, 121, 48, 21, 59, 5, 4, 106, 133, 119, 84, 22, 122, 92, 139, 70, 134, 82, 11, 87, 130, 128, 51, 114, 45, 72, 64, 78, 104, 110, 145, 8, 127, 27, 117, 55, 96, 19, 14, 148, 132, 140, 71, 131, 6, 49, 15, 61, 107, 26, 60, 12, 36, 23, 69, 20, 129, 33, 9, 66, 38, 86, 28, 105, 135, 17, 25, 137, 52, 85, 57, 99, 31, 143, 108, 79, 43, 50, 10, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 -0.15", "11 0.08", "13 -0.15", "14 0.07", "15 0.14", "16 -0.15", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.16", "26 0.48", "27 0.63", "3 -0.57", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.56", "6 0.14", "7 -0.14", "8 0.28", "9 -0.14" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 2 3 27 anion", "6 11 12 14 16 17 19 rings", "6 4 18 22 23 24 25 rings", "6 7 9 10 13 20 21 rings" } } }, count { heavy-atom 27, 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 1 } } }