PC-Compounds ::= { { id { id cid 10123 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 2, 3, 6, 9, 4, 8, 16, 7, 17, 18, 5, 19, 20, 7, 12, 21, 10, 22, 23, 24, 25, 11, 13, 26, 27, 28, 11, 29, 30, 31, 14, 15, 32, 33, 34, 35, 36, 37, 38, 39 }, order { 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 6, below 9, parity any, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 21, parity any, type tetrahedral } }, 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 { { 10578, 10, -4 }, { 7085, 10, -4 }, { -1597, 10, -4 }, { -6387, 10, -4 }, { -17913, 10, -4 }, { 15157, 10, -4 }, { -14582, 10, -4 }, { 17967, 10, -4 }, { 21947, 10, -4 }, { 27036, 10, -4 }, { 26789, 10, -4 }, { -30704, 10, -4 }, { 18569, 10, -4 }, { -41851, 10, -4 }, { -32096, 10, -4 }, { 6179, 10, -4 }, { 58, 10, -3 }, { -33, 10, -2 }, { -5256, 10, -4 }, { -8917, 10, -4 }, { -19103, 10, -4 }, { 17804, 10, -4 }, { 6906, 10, -4 }, { -22684, 10, -4 }, { -1374, 10, -3 }, { 31072, 10, -4 }, { 24598, 10, -4 }, { 18845, 10, -4 }, { 36382, 10, -4 }, { 27353, 10, -4 }, { 34489, 10, -4 }, { 9469, 10, -4 }, { 19649, 10, -4 }, { 27056, 10, -4 }, { -38785, 10, -4 }, { -44559, 10, -4 }, { -50851, 10, -4 }, { -41422, 10, -4 }, { -24083, 10, -4 } }, y { { -10891, 10, -4 }, { 4029, 10, -4 }, { -2009, 10, -3 }, { 8409, 10, -4 }, { -1051, 10, -4 }, { -12103, 10, -4 }, { -15364, 10, -4 }, { 13625, 10, -4 }, { -15777, 10, -4 }, { -3034, 10, -4 }, { 10251, 10, -4 }, { 3517, 10, -4 }, { 27037, 10, -4 }, { 709, 10, -3 }, { 4351, 10, -4 }, { 4968, 10, -4 }, { -30291, 10, -4 }, { -20806, 10, -4 }, { 9262, 10, -4 }, { 18492, 10, -4 }, { -933, 10, -4 }, { -22487, 10, -4 }, { -952, 10, -3 }, { -22122, 10, -4 }, { -16293, 10, -4 }, { -981, 10, -3 }, { -26181, 10, -4 }, { -15315, 10, -4 }, { -8114, 10, -4 }, { -1443, 10, -4 }, { 17333, 10, -4 }, { 32786, 10, -4 }, { 25782, 10, -4 }, { 33024, 10, -4 }, { 15264, 10, -4 }, { -1551, 10, -4 }, { 10324, 10, -4 }, { 7673, 10, -4 }, { 1776, 10, -4 } }, z { { -3567, 10, -4 }, { -6651, 10, -4 }, { -6235, 10, -4 }, { -469, 10, -4 }, { -4005, 10, -4 }, { 11182, 10, -4 }, { 215, 10, -4 }, { -1979, 10, -4 }, { -1291, 10, -3 }, { 14542, 10, -4 }, { 7597, 10, -4 }, { 2359, 10, -4 }, { -8735, 10, -4 }, { -7019, 10, -4 }, { 15674, 10, -4 }, { -17569, 10, -4 }, { -2821, 10, -4 }, { -17065, 10, -4 }, { 1042, 10, -3 }, { -4016, 10, -4 }, { -1493, 10, -3 }, { 1355, 10, -3 }, { 17928, 10, -4 }, { -2815, 10, -4 }, { 11104, 10, -4 }, { -1202, 10, -3 }, { -10702, 10, -4 }, { -23415, 10, -4 }, { 11872, 10, -4 }, { 25384, 10, -4 }, { 10556, 10, -4 }, { -6782, 10, -4 }, { -19557, 10, -4 }, { -5256, 10, -4 }, { -13628, 10, -4 }, { -13174, 10, -4 }, { -1683, 10, -4 }, { 20121, 10, -4 }, { 22512, 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 "0000278B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 306252, 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 { 10196, 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 { "11086676 242 18187356589468810840", "11680611 10 18188762989110302050", "12202030 40 14780083347495837808", "12251169 10 18261382377681160416", "12382932 28 18411977000785715017", "12423570 1 16753007159644661926", "12491281 212 18199475522309282418", "12696612 119 18334008415109734856", "12716301 132 17688577274386840954", "12932764 1 17822021904010287395", "13172582 1 18408597058965586359", "13380535 21 18268731552172043335", "13380535 76 18342733057024566143", "13583140 156 17530959211785842561", "13764800 53 17916317189376321051", "14648413 74 18339658813912898366", "14817 1 16695511957198142098", "15490181 8 18268711799680941062", "15534591 1 17685225262845079188", "15775835 57 18264205979481625288", "16945 1 18334574620469109486", "18186145 218 18270967843312282479", "18981168 100 17915203370869603555", "20233049 118 18042131959584389702", "20510252 161 17624421174179343417", "20511035 2 18197201754059806770", "20671657 1 18272658951977301470", "21501502 16 18263920119401178263", "21524375 3 17903645420739910004", "230 275 18272374161185520435", "2334 1 18268433606148882743", "23419403 2 16692407636140623338", "23557571 272 16629670911662049263", "2748010 2 18050277073035216772", "276578 36 18060149742454202075", "6333272 397 18411135853358825763", "7364860 26 18060142007365918446", "74978 22 18408327674691299975", "81228 2 17542223458787917772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 548, 10, -2 }, { 219, 10, -2 }, { 132, 10, -2 }, { 518, 10, -2 }, { 38, 10, -2 }, { -33, 10, -2 }, { 162, 10, -2 }, { -86, 10, -2 }, { -143, 10, -2 }, { 7, 10, -1 }, { -29, 10, -2 }, { -9, 10, -2 }, { -13, 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 { 630208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1779, 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 { 1, 18, 16, 20, 8, 12, 17, 11, 10, 9, 14, 4, 7, 3, 21, 15, 5, 22, 19, 6, 2, 13 } } } } }, 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", "10 0.14", "11 -0.29", "12 -0.28", "13 0.14", "14 0.14", "15 -0.3", "2 0.14", "31 0.15", "38 0.15", "39 0.15", "5 0.14", "8 -0.28" } }, { 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 { 22, 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 { "2", "6 1 2 3 4 5 7 rings", "6 1 2 6 8 10 11 rings" } } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }