PC-Compounds ::= { { id { id cid 422098 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 13, 16, 21, 7, 8, 11, 9, 10, 31, 12, 21, 32, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 12, 13, 16, 14, 15, 17, 16, 18, 19, 33, 20, 34, 20, 35, 36, 22, 37, 38, 39 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -6314, 10, -4 }, { -14815, 10, -4 }, { 15112, 10, -4 }, { 15507, 10, -4 }, { 43398, 10, -4 }, { 10969, 10, -4 }, { 20642, 10, -4 }, { 23546, 10, -4 }, { 35328, 10, -4 }, { 38151, 10, -4 }, { 3202, 10, -4 }, { 834, 10, -4 }, { -821, 10, -3 }, { -21912, 10, -4 }, { -2417, 10, -3 }, { -1288, 10, -3 }, { -32744, 10, -4 }, { -37243, 10, -4 }, { -45758, 10, -4 }, { -48005, 10, -4 }, { 17438, 10, -4 }, { 27923, 10, -4 }, { 19622, 10, -4 }, { 14938, 10, -4 }, { 19875, 10, -4 }, { 22727, 10, -4 }, { 36227, 10, -4 }, { 39291, 10, -4 }, { 44189, 10, -4 }, { 39181, 10, -4 }, { 53042, 10, -4 }, { 11671, 10, -4 }, { -31263, 10, -4 }, { -3925, 10, -3 }, { -54143, 10, -4 }, { -5814, 10, -3 }, { 35563, 10, -4 }, { 23229, 10, -4 }, { 32768, 10, -4 } }, y { { 26135, 10, -4 }, { -26201, 10, -4 }, { -22763, 10, -4 }, { 10585, 10, -4 }, { 16521, 10, -4 }, { -17437, 10, -4 }, { 18034, 10, -4 }, { 11638, 10, -4 }, { 14539, 10, -4 }, { 8321, 10, -4 }, { 4686, 10, -4 }, { -8442, 10, -4 }, { 14104, 10, -4 }, { 8671, 10, -4 }, { -4968, 10, -4 }, { -14186, 10, -4 }, { 17336, 10, -4 }, { -9986, 10, -4 }, { 12314, 10, -4 }, { -1328, 10, -4 }, { -24002, 10, -4 }, { -33571, 10, -4 }, { 28799, 10, -4 }, { 15696, 10, -4 }, { 4901, 10, -4 }, { 21847, 10, -4 }, { 4138, 10, -4 }, { 20876, 10, -4 }, { 10096, 10, -4 }, { -2308, 10, -4 }, { 13819, 10, -4 }, { -21431, 10, -4 }, { 28018, 10, -4 }, { -20588, 10, -4 }, { 1905, 10, -3 }, { -5226, 10, -4 }, { -3498, 10, -3 }, { -43178, 10, -4 }, { -29676, 10, -4 } }, z { { -1589, 10, -4 }, { 4924, 10, -4 }, { -16727, 10, -4 }, { 2098, 10, -4 }, { 283, 10, -4 }, { 559, 10, -3 }, { -9406, 10, -4 }, { 14283, 10, -4 }, { -11791, 10, -4 }, { 11238, 10, -4 }, { 2015, 10, -4 }, { 3631, 10, -4 }, { -84, 10, -4 }, { -325, 10, -4 }, { 1363, 10, -4 }, { 3424, 10, -4 }, { -2275, 10, -4 }, { 1113, 10, -4 }, { -2525, 10, -4 }, { -832, 10, -4 }, { -4723, 10, -4 }, { 315, 10, -4 }, { -7553, 10, -4 }, { -18481, 10, -4 }, { 22118, 10, -4 }, { 18224, 10, -4 }, { -15173, 10, -4 }, { -19799, 10, -4 }, { 20204, 10, -4 }, { 8727, 10, -4 }, { -1629, 10, -4 }, { 14919, 10, -4 }, { -3619, 10, -4 }, { 2409, 10, -4 }, { -4039, 10, -4 }, { -1028, 10, -4 }, { -738, 10, -3 }, { 2593, 10, -4 }, { 9316, 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 "000670D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 811727, 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 { 50769, 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 18263927811613784907", "10967382 1 18409448085497848681", "1100329 8 17549828789259836545", "11680986 33 18336552624802710979", "11963148 33 18192142918447143843", "12236239 1 17604141644847940728", "12403814 3 17240753021776639765", "12422481 6 18192684810290762714", "12592029 89 18409735096613674570", "12839892 36 18339062887390515130", "13140716 1 17907302405372599201", "13380535 76 18409164445799722043", "14790565 3 18264782119718105573", "15196674 1 18337951195709916137", "15238133 3 14129612196106206583", "15502722 9 18412266107813886942", "15536298 74 18341048519501104955", "16752209 62 18122624126562863342", "16945 1 18265895937854602945", "17349148 13 18336252522600160721", "18186145 218 18189050889943110717", "18681886 176 18263925604649954272", "19591789 44 17832996322803900171", "20028762 73 17696477656238480295", "20691752 17 17604437280041195201", "20715895 44 17753307809000932229", "20739085 24 18047780138422548457", "20905425 154 18341616949901361532", "21501502 16 18270407066232699681", "22182313 1 18188482468111885085", "2334 1 18409729543648079073", "23366157 5 18113902598415367698", "23402539 116 18340196505163671413", "23419403 2 17764840547787960044", "23558518 356 18122914131339771713", "23559900 14 18266456516680472438", "23566358 2 18266177240499982668", "2748010 2 18336266747990605547", "350125 39 18122067507201741617", "352729 6 18119820354689973881", "495365 180 17846203441232235801", "5104073 3 18339085878977821801", "5265222 85 18124319561526195236", "58051976 378 18408317783445135445", "59755656 215 18410293584322766140", "6138700 20 18338242566555326502", "7364860 26 18271241617054149546", "81228 2 17190959150705342394", "84936 31 17488732372926291942", "9709674 26 18408324380578075547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4202, 10, -1 }, { 793, 10, -2 }, { 327, 10, -2 }, { 102, 10, -2 }, { 375, 10, -2 }, { 213, 10, -2 }, { -8, 10, -2 }, { -244, 10, -2 }, { -18, 10, -2 }, { -235, 10, -2 }, { -44, 10, -2 }, { -95, 10, -2 }, { -5, 10, -2 }, { 43, 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 { 910634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2279, 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 "2010.05.05" }, value ivec { 1, 2, 4, 3, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.27", "11 0.11", "12 0.12", "13 0.47", "14 0.09", "15 0.09", "16 0.47", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 0.06", "3 -0.57", "31 0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.84", "5 -0.9", "6 -0.54", "7 0.37", "8 0.37", "9 0.27" } }, { 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 { 42, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "6 11 12 13 14 15 16 rings", "6 14 15 17 18 19 20 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 22, 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 4 } } }