PC-Compounds ::= { { id { id cid 53060632 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 19, 26, 12, 18, 31, 8, 11, 12, 9, 16, 18, 23, 45, 9, 13, 17, 12, 16, 33, 34, 18, 35, 36, 14, 37, 15, 20, 17, 21, 19, 38, 22, 39, 40, 41, 42, 43, 44, 24, 46, 25, 27, 26, 47, 28, 48, 49, 29, 50, 30, 31, 30, 51, 52, 32, 53, 54, 55 }, order { single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 65553, 10, -4 }, { 16874, 10, -4 }, { -10705, 10, -4 }, { -83723, 10, -4 }, { 10817, 10, -4 }, { 38473, 10, -4 }, { -2507, 10, -3 }, { 13387, 10, -4 }, { 26386, 10, -4 }, { 30571, 10, -4 }, { -1576, 10, -4 }, { 18933, 10, -4 }, { 2365, 10, -4 }, { 4021, 10, -4 }, { 16766, 10, -4 }, { 4083, 10, -3 }, { 27797, 10, -4 }, { -12788, 10, -4 }, { 5392, 10, -3 }, { -8074, 10, -4 }, { 1891, 10, -3 }, { 58435, 10, -4 }, { -37856, 10, -4 }, { 71619, 10, -4 }, { -49209, 10, -4 }, { 76677, 10, -4 }, { -39104, 10, -4 }, { -61809, 10, -4 }, { -51704, 10, -4 }, { -63058, 10, -4 }, { -73651, 10, -4 }, { -74005, 10, -4 }, { 27053, 10, -4 }, { 34664, 10, -4 }, { -204, 10, -4 }, { -3995, 10, -4 }, { -7823, 10, -4 }, { 37828, 10, -4 }, { -8171, 10, -4 }, { -833, 10, -3 }, { -1735, 10, -3 }, { 14571, 10, -4 }, { 14437, 10, -4 }, { 29562, 10, -4 }, { -25087, 10, -4 }, { 52782, 10, -4 }, { 7711, 10, -3 }, { -48075, 10, -4 }, { 86373, 10, -4 }, { -308, 10, -2 }, { -52689, 10, -4 }, { -72795, 10, -4 }, { -84336, 10, -4 }, { -68122, 10, -4 }, { -70202, 10, -4 } }, y { { -2386, 10, -4 }, { -27393, 10, -4 }, { -14016, 10, -4 }, { 2892, 10, -4 }, { -5138, 10, -4 }, { 7673, 10, -4 }, { -7892, 10, -4 }, { 8948, 10, -4 }, { 14517, 10, -4 }, { -11028, 10, -4 }, { -9087, 10, -4 }, { -15353, 10, -4 }, { 17733, 10, -4 }, { 31464, 10, -4 }, { 3682, 10, -3 }, { -3945, 10, -4 }, { 28421, 10, -4 }, { -10699, 10, -4 }, { -10513, 10, -4 }, { 40165, 10, -4 }, { 51413, 10, -4 }, { -22796, 10, -4 }, { -8259, 10, -4 }, { -25573, 10, -4 }, { -5121, 10, -4 }, { -15306, 10, -4 }, { -11755, 10, -4 }, { -548, 10, -3 }, { -1211, 10, -3 }, { -8976, 10, -4 }, { -2218, 10, -4 }, { -5, 10, -1 }, { -4415, 10, -4 }, { -19806, 10, -4 }, { -18812, 10, -4 }, { -1899, 10, -4 }, { 14038, 10, -4 }, { 32662, 10, -4 }, { 47601, 10, -4 }, { 45269, 10, -4 }, { 34395, 10, -4 }, { 54496, 10, -4 }, { 57286, 10, -4 }, { 53959, 10, -4 }, { -5299, 10, -4 }, { -29682, 10, -4 }, { -34643, 10, -4 }, { -2287, 10, -4 }, { -14776, 10, -4 }, { -14311, 10, -4 }, { -14839, 10, -4 }, { -935, 10, -3 }, { -6967, 10, -4 }, { -13887, 10, -4 }, { 369, 10, -3 } }, z { { 10117, 10, -4 }, { -233, 10, -4 }, { -11905, 10, -4 }, { 3577, 10, -4 }, { 3103, 10, -4 }, { 31, 10, -2 }, { 5645, 10, -4 }, { 1429, 10, -4 }, { 798, 10, -4 }, { -10496, 10, -4 }, { 9822, 10, -4 }, { -1972, 10, -4 }, { 454, 10, -4 }, { -1416, 10, -4 }, { -223, 10, -3 }, { -2087, 10, -4 }, { -1044, 10, -4 }, { -281, 10, -4 }, { 533, 10, -4 }, { -2458, 10, -4 }, { -4511, 10, -4 }, { -3767, 10, -4 }, { -412, 10, -4 }, { 868, 10, -4 }, { 706, 10, -3 }, { 8533, 10, -4 }, { -13859, 10, -4 }, { 1088, 10, -4 }, { -19832, 10, -4 }, { -12359, 10, -4 }, { 8873, 10, -4 }, { 23863, 10, -4 }, { -18499, 10, -4 }, { -15533, 10, -4 }, { 14697, 10, -4 }, { 17733, 10, -4 }, { 866, 10, -4 }, { -1428, 10, -4 }, { 5579, 10, -4 }, { -1214, 10, -3 }, { -1617, 10, -4 }, { -14079, 10, -4 }, { 3573, 10, -4 }, { -4824, 10, -4 }, { 15485, 10, -4 }, { -9899, 10, -4 }, { -13, 10, -2 }, { 17497, 10, -4 }, { 1328, 10, -3 }, { -20286, 10, -4 }, { -303, 10, -2 }, { -17174, 10, -4 }, { 26883, 10, -4 }, { 26304, 10, -4 }, { 29287, 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 "0329A41800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117109, 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 { 45686, 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 { "10050765 1 18121784091100442139", "10411042 1 18409729522363399892", "10675989 125 18192714677151538316", "11331351 85 18060139799663375720", "11456790 92 18409457968713567249", "11646440 116 18408042905242551922", "12107183 9 18343866636670472695", "12166972 35 18273210919499010640", "12236239 1 17704069616302489431", "12664476 115 17967530156777022277", "13383668 254 15553010305613642666", "13590594 115 18410573968199058937", "13617811 41 18337404760354570430", "13673619 4 17894628145280552109", "13782708 43 17604717806010079971", "14068700 675 18131632279279557408", "14117953 113 18343866597546425095", "14849402 71 18337114586818974948", "15021287 119 18342455950456733559", "15042514 8 18266458712063011824", "15081414 286 18189052178386697605", "15183329 4 17989213667973472109", "15198563 99 18264204712967778012", "15400415 2 17400921298303687493", "15419008 47 17821723923258091653", "15439362 3 18121498213835091436", "1577012 14 18059015102800640957", "15849732 13 17918270948092041607", "15927050 60 17617096902747924458", "16087824 20 18410856529802099348", "19301679 30 18192711142778309514", "20238998 120 18342173341456306160", "21033648 29 17241311591353678941", "21223535 225 18337950087740644981", "21344244 181 12252177430025303624", "21792961 116 17968651618959644526", "22122407 14 18339094739838712369", "22311459 1 18410855452124406782", "23536364 44 18189038824910822716", "23559900 14 18337104687035116563", "24771293 8 18129368454047748312", "249057 25 17845935255897098069", "249057 3 18413670227518931535", "3103668 31 18116991092107893581", "3178227 256 18334581247635633778", "4340502 62 14405185071624216326", "4403749 210 10231164049820015494", "5219985 9 18413386519443498216", "58902169 19 18129932482306798479", "5969126 39 18340480063636961236", "6058803 2 17769646826276609471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 2074, 10, -2 }, { 433, 10, -2 }, { 127, 10, -2 }, { 1804, 10, -2 }, { 784, 10, -2 }, { -1, 10, -1 }, { -1578, 10, -2 }, { -567, 10, -2 }, { -572, 10, -2 }, { 88, 10, -2 }, { 241, 10, -2 }, { -53, 10, -2 }, { -69, 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 { 1357276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3468, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 49, 11, 19, 134, 84, 94, 126, 105, 124, 106, 38, 8, 37, 32, 13, 95, 86, 46, 89, 130, 88, 22, 39, 118, 68, 109, 102, 110, 131, 44, 4, 6, 79, 73, 71, 80, 17, 92, 66, 55, 58, 90, 113, 74, 65, 119, 103, 20, 77, 122, 72, 133, 136, 132, 85, 33, 23, 121, 140, 93, 83, 18, 43, 81, 28, 98, 129, 120, 31, 97, 69, 50, 99, 125, 57, 138, 115, 87, 112, 52, 127, 139, 42, 51, 96, 91, 36, 70, 7, 117, 41, 25, 27, 1, 128, 63, 59, 56, 108, 62, 54, 111, 48, 104, 12, 45, 9, 21, 100, 24, 82, 53, 137, 5, 30, 114, 101, 60, 61, 10, 35, 64, 135, 123, 107, 29, 75, 3, 78, 116, 15, 26, 67, 40, 16, 47, 76, 14, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 0.12", "11 0.36", "12 0.57", "13 -0.15", "14 -0.14", "15 -0.14", "16 0.47", "17 -0.15", "18 0.57", "19 -0.05", "2 -0.57", "20 0.14", "21 0.14", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.15", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.42", "32 0.06", "37 0.15", "38 0.15", "4 -0.57", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "6 -0.63", "7 -0.55", "8 0.12", "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 { 64, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 1 19 22 24 26 rings", "6 23 25 27 28 29 30 rings", "6 8 9 13 14 15 17 rings", "7 5 6 8 9 10 12 16 rings" } } }, count { heavy-atom 32, 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 18 } } }