PC-Compounds ::= { { id { id cid 56642825 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 17, 10, 17, 11, 5, 10, 22, 17, 25, 8, 9, 13, 9, 10, 11, 12, 14, 18, 12, 19, 15, 20, 16, 21, 16, 23, 24 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 11, right 10, rtop 4, rbottom 2, parity opposite, type planar } }, 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 }, conformers { { x { { 54101, 10, -4 }, { 278, 10, -2 }, { 9672, 10, -4 }, { 2321, 10, -3 }, { 3655, 10, -3 }, { -18738, 10, -4 }, { 4843, 10, -4 }, { -22506, 10, -4 }, { -5789, 10, -4 }, { 17806, 10, -4 }, { 1331, 10, -4 }, { -13197, 10, -4 }, { -29378, 10, -4 }, { -36746, 10, -4 }, { -42253, 10, -4 }, { -45986, 10, -4 }, { 39279, 10, -4 }, { -3147, 10, -4 }, { -1582, 10, -3 }, { -26811, 10, -4 }, { -39767, 10, -4 }, { 18296, 10, -4 }, { -50251, 10, -4 }, { -56568, 10, -4 }, { 42661, 10, -4 } }, y { { 5513, 10, -4 }, { 588, 10, -3 }, { 22946, 10, -4 }, { -1637, 10, -3 }, { -15259, 10, -4 }, { -6789, 10, -4 }, { -578, 10, -4 }, { 7494, 10, -4 }, { -10407, 10, -4 }, { -3984, 10, -4 }, { 1396, 10, -3 }, { 1719, 10, -3 }, { -16829, 10, -4 }, { 10892, 10, -4 }, { -12936, 10, -4 }, { 1117, 10, -4 }, { -1837, 10, -4 }, { -20945, 10, -4 }, { 27724, 10, -4 }, { -27371, 10, -4 }, { 21314, 10, -4 }, { -25171, 10, -4 }, { -20263, 10, -4 }, { 3504, 10, -4 }, { -2331, 10, -3 } }, z { { -2, 10, -3 }, { 4, 10, -4 }, { -14, 10, -4 }, { 11, 10, -4 }, { -9, 10, -4 }, { 6, 10, -4 }, { 15, 10, -4 }, { 8, 10, -4 }, { 13, 10, -4 }, { 14, 10, -4 }, { 5, 10, -4 }, { 11, 10, -4 }, { -6, 10, -4 }, { 0, 10, 0 }, { -2, 10, -3 }, { -14, 10, -4 }, { -7, 10, -4 }, { 12, 10, -4 }, { 1, 10, -3 }, { -9, 10, -4 }, { 4, 10, -4 }, { -7, 10, -4 }, { -32, 10, -4 }, { -2, 10, -3 }, { -15, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 547693, 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 { 37238, 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 18412547638704845943", "10967382 1 18410856581183308259", "11132069 177 18410008814715794617", "11401426 45 18408601465776092365", "11806522 49 18408603690463721644", "12032990 46 18411703162223972095", "12236239 1 17821728330205512994", "13140716 1 18339932618605279345", "13214271 11 18342735221561275047", "13288520 33 18412265047257567215", "14115302 16 17749681765184964271", "14252887 29 17989215836763320318", "14787075 74 18334295413704603616", "15196674 1 18410573950807582502", "15442244 35 18411702062923418913", "15536298 74 18270679886660625672", "16945 1 18336255752879751945", "17804303 29 18413673526084956441", "18186145 218 17385438843048520599", "18522853 276 18412545413821524569", "19141452 34 18272090513520133327", "200 152 18059852879026492015", "20510252 161 18200313195540658969", "20645477 70 18272090436015887734", "21029758 11 18341889688862240681", "21267235 1 18410583902273460439", "21501502 16 18339086011721068893", "221490 88 18191030203772219475", "22485316 2 18408884018610337218", "2297311 6 18272382953421470980", "23366157 5 17897160432429416644", "23402539 116 18411974775940109510", "23463225 33 18410576180080225583", "23557571 272 18272660008845263444", "23559900 14 18413101771332715880", "23622692 118 17843393240469090015", "2748010 2 18337665447040409341", "2871803 45 18335136466821839398", "335352 9 18338797806588608501", "34934 24 18409442557843439555", "3545911 37 18411420609120669430", "4214541 1 18410855421500005281", "4463277 17 18410577284182382065", "474 4 17313675974531312596", "4921388 177 15936702557204737035", "5104073 3 18411699842404222234", "537710 114 18410017641285369428", "7364860 26 18197496431381298705", "77779 3 18411139112853946486", "8809292 202 18261115209726056347", "9709674 26 18410863143962506030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 332, 10, 0 }, { 963, 10, -2 }, { 191, 10, -2 }, { 6, 10, -1 }, { 543, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { -125, 10, -2 }, { -1, 10, -2 }, { -38, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 728266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.38", "10 0.18", "11 0.54", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.59", "18 0.15", "19 0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.37", "3 -0.57", "4 -0.52", "5 -0.41", "7 0.01", "9 -0.15" } }, { 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, -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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 4 5 10 17 rings", "6 6 7 8 9 11 12 rings", "6 6 8 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 20 } } }