PC-Compounds ::= { { id { id cid 62751 }, 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 }, element { s, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 11, 17, 3, 8, 9, 4, 5, 11, 6, 18, 19, 7, 20, 21, 10, 22, 23, 10, 24, 25, 12, 26, 27, 13, 28, 29, 30, 31, 15, 14, 32, 33, 14, 34, 35, 36, 37, 16, 38, 17, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 22166, 10, -4 }, { -7499, 10, -4 }, { -2105, 10, -4 }, { -7613, 10, -4 }, { -7591, 10, -4 }, { -22821, 10, -4 }, { -22782, 10, -4 }, { -2559, 10, -4 }, { -4134, 10, -4 }, { -27591, 10, -4 }, { 1329, 10, -3 }, { -8493, 10, -4 }, { -10121, 10, -4 }, { -5707, 10, -4 }, { 21374, 10, -4 }, { 35168, 10, -4 }, { 37018, 10, -4 }, { -4576, 10, -4 }, { -323, 10, -3 }, { -3119, 10, -4 }, { -4489, 10, -4 }, { -27792, 10, -4 }, { -25771, 10, -4 }, { -25687, 10, -4 }, { -27818, 10, -4 }, { 8216, 10, -4 }, { -5252, 10, -4 }, { -8342, 10, -4 }, { 6636, 10, -4 }, { -23883, 10, -4 }, { -38535, 10, -4 }, { -4332, 10, -4 }, { -19333, 10, -4 }, { -21076, 10, -4 }, { -7116, 10, -4 }, { -10919, 10, -4 }, { 5024, 10, -4 }, { 17865, 10, -4 }, { 43319, 10, -4 }, { 46381, 10, -4 } }, y { { 6152, 10, -4 }, { -6311, 10, -4 }, { 7284, 10, -4 }, { 14462, 10, -4 }, { 14714, 10, -4 }, { 1625, 10, -3 }, { 16645, 10, -4 }, { -13655, 10, -4 }, { -13332, 10, -4 }, { 23559, 10, -4 }, { 6696, 10, -4 }, { -27738, 10, -4 }, { -27405, 10, -4 }, { -35478, 10, -4 }, { 6528, 10, -4 }, { 5942, 10, -4 }, { 5687, 10, -4 }, { 10167, 10, -4 }, { 24565, 10, -4 }, { 24781, 10, -4 }, { 10523, 10, -4 }, { 651, 10, -3 }, { 21978, 10, -4 }, { 22657, 10, -4 }, { 6967, 10, -4 }, { -15387, 10, -4 }, { -9094, 10, -4 }, { -8532, 10, -4 }, { -14506, 10, -4 }, { 33882, 10, -4 }, { 24116, 10, -4 }, { -3319, 10, -3 }, { -27092, 10, -4 }, { -26739, 10, -4 }, { -32609, 10, -4 }, { -45111, 10, -4 }, { -37632, 10, -4 }, { 6795, 10, -4 }, { 5716, 10, -4 }, { 5246, 10, -4 } }, z { { -14065, 10, -4 }, { -218, 10, -4 }, { -49, 10, -4 }, { -12703, 10, -4 }, { 12469, 10, -4 }, { -1274, 10, -3 }, { 12418, 10, -4 }, { -11951, 10, -4 }, { 12247, 10, -4 }, { -264, 10, -4 }, { 522, 10, -4 }, { -12545, 10, -4 }, { 12444, 10, -4 }, { 29, 10, -3 }, { 11611, 10, -4 }, { 8091, 10, -4 }, { -5557, 10, -4 }, { -22284, 10, -4 }, { -12935, 10, -4 }, { 12547, 10, -4 }, { 22085, 10, -4 }, { -13507, 10, -4 }, { -21611, 10, -4 }, { 21114, 10, -4 }, { 13495, 10, -4 }, { -11705, 10, -4 }, { -21491, 10, -4 }, { 21107, 10, -4 }, { 13781, 10, -4 }, { -429, 10, -4 }, { -256, 10, -4 }, { -21097, 10, -4 }, { -14141, 10, -4 }, { 12597, 10, -4 }, { 21612, 10, -4 }, { 79, 10, -4 }, { 1021, 10, -4 }, { 21841, 10, -4 }, { 15206, 10, -4 }, { -10938, 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 "0000F51F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 347212, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "1 1 18048589326897041228", "11322862 65 18341066150168015854", "12138202 97 18343301474698124180", "12326174 3 17761492482830143001", "12423570 1 15084576441051564212", "12592029 89 17973431118642960393", "12788726 201 18265886050381152926", "13681431 1 17184747437956504351", "14181834 199 17545858457266896933", "14617773 55 17751644483851018372", "14817 1 12644009838241792486", "15309172 13 18263083232028251196", "15852999 172 18340767044550800932", "15906896 17 18334576879653588163", "16752209 62 18335972168599449227", "16945 1 18337398260929152185", "20361792 2 17690283033370234590", "20600515 1 17105619919838490728", "20645476 183 18335424547658581660", "20711985 344 18265605679348161402", "21524375 3 18338792295565377096", "21731516 1 17833276693916019350", "22112679 90 17544791226344162025", "23419403 2 17476974148165507363", "23557571 272 18053937626855138156", "23559900 14 18273497854671442188", "23728640 28 18337941342781081266", "2748010 2 18194710105702144431", "298252 57 16448076549990846702", "305870 269 18053377695662410700", "3071541 236 18340757213238784728", "3250762 1 17839160150244794137", "4340502 62 18267313024060698033", "458136 41 18122643659979355601", "576247 118 17688872355519440098", "5845 1 8054376093177763847", "7364860 26 17692808190540260225", "81228 2 18265889353142204552", "81539 233 18118961391332715253", "84936 31 17763726707685132365", "9981440 41 17058053793297060320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34872, 10, -2 }, { 417, 10, -2 }, { 354, 10, -2 }, { 162, 10, -2 }, { 4, 10, 0 }, { 366, 10, -2 }, { 7, 10, -2 }, { -296, 10, -2 }, { -1, 10, -1 }, { -309, 10, -2 }, { 2, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 717843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2018, 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 { 2, 9, 12, 4, 7, 10, 11, 3, 8, 1, 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 { "12", "1 -0.08", "11 -0.14", "15 -0.15", "16 -0.15", "17 -0.11", "2 -0.81", "3 0.45", "38 0.15", "39 0.15", "40 0.15", "8 0.27", "9 0.27" } }, { 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 { 44, 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 { "4", "1 2 cation", "5 1 11 15 16 17 rings", "6 2 8 9 12 13 14 rings", "6 3 4 5 6 7 10 rings" } } }, count { heavy-atom 17, 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 } } }