PC-Compounds ::= { { id { id cid 6034 }, 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 }, element { o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 6, 12, 13, 17, 13, 15, 8, 15, 23, 7, 9, 10, 13, 9, 11, 18, 11, 19, 20, 14, 21, 22, 24, 25, 26, 16, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -9226, 10, -4 }, { -32555, 10, -4 }, { -32309, 10, -4 }, { 37498, 10, -4 }, { 29748, 10, -4 }, { -3762, 10, -4 }, { -11847, 10, -4 }, { 15882, 10, -4 }, { 10102, 10, -4 }, { -6067, 10, -4 }, { 7798, 10, -4 }, { -6603, 10, -4 }, { -26341, 10, -4 }, { -18229, 10, -4 }, { 39403, 10, -4 }, { 53379, 10, -4 }, { -46871, 10, -4 }, { 15856, 10, -4 }, { -12075, 10, -4 }, { 1217, 10, -3 }, { -5304, 10, -4 }, { 2574, 10, -4 }, { 33183, 10, -4 }, { -16492, 10, -4 }, { -19757, 10, -4 }, { -27509, 10, -4 }, { 545, 10, -2 }, { 60654, 10, -4 }, { 55308, 10, -4 }, { -50553, 10, -4 }, { -50687, 10, -4 }, { -50319, 10, -4 } }, y { { 17212, 10, -4 }, { -14985, 10, -4 }, { 3146, 10, -4 }, { 12048, 10, -4 }, { -10051, 10, -4 }, { 4895, 10, -4 }, { -6409, 10, -4 }, { -8836, 10, -4 }, { 3682, 10, -4 }, { -18927, 10, -4 }, { -20141, 10, -4 }, { 27185, 10, -4 }, { -5362, 10, -4 }, { 36873, 10, -4 }, { 62, 10, -4 }, { -5388, 10, -4 }, { -15004, 10, -4 }, { 1276, 10, -3 }, { -27947, 10, -4 }, { -29962, 10, -4 }, { 22678, 10, -4 }, { 32528, 10, -4 }, { -19509, 10, -4 }, { 44749, 10, -4 }, { 41498, 10, -4 }, { 31638, 10, -4 }, { -9918, 10, -4 }, { 2708, 10, -4 }, { -12905, 10, -4 }, { -16671, 10, -4 }, { -556, 10, -3 }, { -23181, 10, -4 } }, z { { -4917, 10, -4 }, { 4859, 10, -4 }, { -9321, 10, -4 }, { -1604, 10, -4 }, { 1116, 10, -4 }, { -2858, 10, -4 }, { -1673, 10, -4 }, { 182, 10, -4 }, { -1929, 10, -4 }, { 437, 10, -4 }, { 1365, 10, -4 }, { 4931, 10, -4 }, { -2611, 10, -4 }, { 5356, 10, -4 }, { 19, 10, -3 }, { 1738, 10, -4 }, { 4741, 10, -4 }, { -306, 10, -3 }, { 1263, 10, -4 }, { 2981, 10, -4 }, { 14849, 10, -4 }, { 2243, 10, -4 }, { 266, 10, -3 }, { 12741, 10, -4 }, { -4451, 10, -4 }, { 7884, 10, -4 }, { 11629, 10, -4 }, { 688, 10, -4 }, { -5968, 10, -4 }, { -5425, 10, -4 }, { 8735, 10, -4 }, { 11125, 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 "0000179200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 559161, 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 { 25378, 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 { "108231 29 18336828714037917547", "12032990 46 18336549407766782455", "12390115 104 18128551379200630576", "12954195 1 18198919024035010734", "13027679 85 18339078306502247581", "13140716 1 18193555795050999058", "13862211 1 18337386136121132510", "14614273 12 18043241345194448525", "14787075 74 18115590498850586291", "15196674 1 18335700567952765396", "16945 1 18411422765189302183", "193761 8 17978792311512410271", "20510252 161 18341612594704348552", "20671657 1 17836933661152853665", "21029758 11 18338793528748368879", "21041028 32 18339931514804173089", "21061003 4 18339922727211115865", "21267235 1 18334864938994894858", "21339142 126 18272082803505145974", "21501502 16 18050279276364086290", "22182937 141 18127697024042483240", "2297311 6 18340780290536039766", "23402539 116 18272363200292273031", "23557571 272 18411145722687400078", "23558518 356 18191036598904813010", "23559900 14 18337665314028571214", "25610 137 18409449197757202286", "2748010 2 18123457534579997823", "283562 15 18409728435024472291", "3250762 1 17767981839186310295", "3312278 4 18334572413225113007", "5104073 3 18267294340968414962", "537710 114 18262244446532129788", "68521 5 18411421691642604925", "7364860 26 17907579482081304185", "81228 2 18190197710218946673" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32139, 10, -2 }, { 796, 10, -2 }, { 306, 10, -2 }, { 72, 10, -2 }, { 593, 10, -2 }, { 338, 10, -2 }, { -1, 10, -2 }, { -262, 10, -2 }, { 65, 10, -2 }, { -268, 10, -2 }, { 67, 10, -2 }, { -27, 10, -2 }, { 7, 10, -2 }, { 1, 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 { 659739, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1855, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 10, 11, 2, 12, 5, 14, 7, 8, 9, 15, 17, 13, 6, 4, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.28", "13 0.63", "15 0.57", "16 0.06", "17 0.28", "18 0.15", "19 0.15", "2 -0.43", "20 0.15", "23 0.37", "3 -0.57", "4 -0.57", "5 -0.55", "6 0.08", "7 0.09", "8 0.12", "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, 0 } }, { 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 6 7 8 9 10 11 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 3 } } }