PC-Compounds ::= { { id { id cid 69848166 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 10, 7, 11, 25, 10, 12, 26, 6, 7, 8, 10, 9, 17, 18, 19, 20, 12, 13, 11, 21, 22, 23, 24, 14, 15, 27, 16, 28, 16, 29 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, parity clockwise, 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 }, conformers { { x { { 40336, 10, -4 }, { -22471, 10, -4 }, { -28895, 10, -4 }, { 885, 10, -4 }, { -8595, 10, -4 }, { -1408, 10, -3 }, { -14282, 10, -4 }, { 6562, 10, -4 }, { -29209, 10, -4 }, { -11451, 10, -4 }, { -33458, 10, -4 }, { 11438, 10, -4 }, { 15367, 10, -4 }, { 24931, 10, -4 }, { 2909, 10, -3 }, { 3383, 10, -3 }, { -9383, 10, -4 }, { -11611, 10, -4 }, { -10011, 10, -4 }, { -11483, 10, -4 }, { -34329, 10, -4 }, { -32391, 10, -4 }, { -44389, 10, -4 }, { -29622, 10, -4 }, { -32079, 10, -4 }, { 2098, 10, -4 }, { 11654, 10, -4 }, { 2855, 10, -3 }, { 44518, 10, -4 } }, y { { 21632, 10, -4 }, { -20192, 10, -4 }, { 8104, 10, -4 }, { -21475, 10, -4 }, { 425, 10, -4 }, { 6857, 10, -4 }, { 705, 10, -3 }, { 583, 10, -4 }, { 8926, 10, -4 }, { -14908, 10, -4 }, { 15676, 10, -4 }, { -12463, 10, -4 }, { 11276, 10, -4 }, { -15407, 10, -4 }, { 8577, 10, -4 }, { -466, 10, -3 }, { 16657, 10, -4 }, { 79, 10, -3 }, { 17065, 10, -4 }, { 1226, 10, -4 }, { -718, 10, -4 }, { 15033, 10, -4 }, { 16336, 10, -4 }, { 25944, 10, -4 }, { 12752, 10, -4 }, { -31534, 10, -4 }, { 21476, 10, -4 }, { -25625, 10, -4 }, { -6673, 10, -4 } }, z { { -9, 10, -3 }, { -41, 10, -4 }, { -12246, 10, -4 }, { 43, 10, -4 }, { 137, 10, -4 }, { 12983, 10, -4 }, { -12535, 10, -4 }, { 51, 10, -4 }, { 12391, 10, -4 }, { 43, 10, -4 }, { -608, 10, -4 }, { 28, 10, -4 }, { 4, 10, -4 }, { -34, 10, -4 }, { -53, 10, -4 }, { -72, 10, -4 }, { 14563, 10, -4 }, { 21789, 10, -4 }, { -13944, 10, -4 }, { -21405, 10, -4 }, { 13396, 10, -4 }, { 2092, 10, -3 }, { -883, 10, -4 }, { -1013, 10, -4 }, { -20744, 10, -4 }, { -1, 10, -4 }, { 2, 10, -3 }, { -56, 10, -4 }, { -118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429CC6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381886, 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 { 35614, 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 { "10608611 8 18409727387274049932", "10967382 1 18338798901478097520", "11543360 7 15697996383833866424", "11725454 13 16735198614464546045", "12173636 292 18343025509863884229", "12390115 104 18123768688446115564", "12491281 212 18413114952349613232", "12932764 1 17967534545458131738", "13140716 1 18408885122823296450", "13380535 21 18409738373794988454", "13380535 76 18340765957555166847", "13583140 156 17240473698008806273", "13897977 150 18410570686901508476", "14614273 12 18190454042272509910", "14897335 6 18412259545351687440", "15219456 202 18114466677644351473", "15309172 13 18335988566821248857", "15342168 16 18336838557961158789", "15775835 57 18335425672797451844", "16945 1 18266741268611566010", "17844478 74 17749965348980035157", "18175812 5 17822866272921150221", "18186145 218 18342461409117560580", "18219364 16 18334294219281734573", "20449540 30 18270120252406015641", "20510252 161 18198063783754923618", "20525323 117 18338795748845677098", "20715346 28 17895202068833190052", "21486144 27 18408887313103480580", "21501502 16 18410289241979220654", "21639500 275 18339913827543253276", "2334 1 18338797926531252714", "23419403 2 15292123984200449819", "23559900 14 18272938228938240676", "25 1 18338233739342179820", "2748010 2 18410864278007575246", "350125 39 18266185122123601560", "474 4 18342739563762928056", "528886 8 18340201895394814786", "63268167 104 18341329994261615896", "633830 44 17987531316056212141", "69090 78 18335417946356975611", "74978 22 18412829058099611006", "77492 1 17631444584017210905", "8030462 33 17704068499716045728", "81228 2 18044939227434492507", "8272917 22 17839186208465097129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31531, 10, -2 }, { 606, 10, -2 }, { 22, 10, -1 }, { 99, 10, -2 }, { 218, 10, -2 }, { 51, 10, -2 }, { -1, 10, -2 }, { -327, 10, -2 }, { -4, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { -81, 10, -2 }, { -29, 10, -2 }, { -3, 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 { 680299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "19", "1 -0.18", "10 0.57", "11 0.27", "12 0.12", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "2 -0.57", "25 0.36", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "4 -0.55", "5 0.2", "7 0.27", "8 -0.14" } }, { 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 { 12, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 5 8 10 12 rings", "6 3 5 6 7 9 11 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }