PC-Compounds ::= { { id { id cid 8572 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16 }, aid2 { 7, 25, 6, 13, 26, 6, 7, 8, 6, 11, 12, 9, 10, 17, 13, 18, 13, 19, 14, 20, 15, 21, 16, 22, 16, 23, 24 }, order { single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 9345, 10, -4 }, { -6041, 10, -4 }, { 46473, 10, -4 }, { 8615, 10, -4 }, { -17112, 10, -4 }, { -513, 10, -3 }, { 15064, 10, -4 }, { 14308, 10, -4 }, { 27907, 10, -4 }, { 27149, 10, -4 }, { -16019, 10, -4 }, { -29701, 10, -4 }, { 33949, 10, -4 }, { -27513, 10, -4 }, { -41195, 10, -4 }, { -40099, 10, -4 }, { 9063, 10, -4 }, { 3322, 10, -3 }, { 31803, 10, -4 }, { -6428, 10, -4 }, { -30831, 10, -4 }, { -26666, 10, -4 }, { -50999, 10, -4 }, { -49048, 10, -4 }, { 15532, 10, -4 }, { 49666, 10, -4 } }, y { { -10519, 10, -4 }, { -22575, 10, -4 }, { 11031, 10, -4 }, { -4823, 10, -4 }, { -2616, 10, -4 }, { -10564, 10, -4 }, { -5132, 10, -4 }, { 563, 10, -4 }, { 241, 10, -4 }, { 5935, 10, -4 }, { 10891, 10, -4 }, { -8494, 10, -4 }, { 5773, 10, -4 }, { 18517, 10, -4 }, { -867, 10, -4 }, { 12639, 10, -4 }, { 703, 10, -4 }, { 121, 10, -4 }, { 10232, 10, -4 }, { 15867, 10, -4 }, { -18993, 10, -4 }, { 29033, 10, -4 }, { -544, 10, -3 }, { 18576, 10, -4 }, { -9723, 10, -4 }, { 10081, 10, -4 } }, z { { 20533, 10, -4 }, { -6895, 10, -4 }, { -129, 10, -4 }, { -2752, 10, -4 }, { -178, 10, -3 }, { -3944, 10, -4 }, { 9397, 10, -4 }, { -14071, 10, -4 }, { 10287, 10, -4 }, { -13181, 10, -4 }, { 1533, 10, -4 }, { -302, 10, -3 }, { -1003, 10, -4 }, { 3606, 10, -4 }, { -947, 10, -4 }, { 2366, 10, -4 }, { -23577, 10, -4 }, { 19774, 10, -4 }, { -22009, 10, -4 }, { 2604, 10, -4 }, { -5592, 10, -4 }, { 6187, 10, -4 }, { -1912, 10, -4 }, { 3982, 10, -4 }, { 27994, 10, -4 }, { 901, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000217C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 521569, 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 { 25371, 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 { "10498660 4 18272651195504300297", "11031198 65 16487255465124570356", "11132069 177 18409172086826233541", "11471102 22 15719388430275855244", "11578080 2 11527104413425467154", "12236239 1 18113896078343425119", "12251169 10 15502378945456602072", "12788726 201 17393342313456081074", "13538477 17 18261666086136109151", "13764800 53 18342186544316863323", "13965767 371 17901394385325271981", "14739800 52 18198324343075022264", "15207287 21 13406785640659602921", "15309172 13 16298385786006323850", "15775835 57 18334295353100444168", "16945 1 18339091500145915367", "1813 80 17533209757680749698", "18186145 218 17346330270904897255", "19862831 5 12463569586350464501", "200 152 17167855396591486079", "201361 129 18187642453791217946", "20233049 118 18272086089318813672", "204376 136 16805612511670062040", "20510252 161 18202570566317063761", "20645477 56 18200876279043988076", "21524375 3 18333455347717793246", "21713013 43 14188993593338775981", "22854114 59 16587743139806315697", "23048698 100 17821725018411213945", "23402539 116 18202275926906816948", "23402655 69 14979684260238249905", "23526113 38 16916798387266975390", "23557571 272 17845376711662503831", "23559900 14 17917999356647079102", "25 1 16343708715854321582", "26918003 58 15357697492002982541", "276578 36 18113340790870278754", "2838139 119 17916011559878818016", "3060560 45 14908172032515721196", "4340502 62 17167872941902123417", "474 4 17678180605999385108", "7364860 26 17913493437147031687", "77492 1 18113613508192394983", "81228 2 17127021862371433207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 741, 10, -2 }, { 156, 10, -2 }, { 123, 10, -2 }, { 37, 10, -2 }, { 13, 10, -2 }, { 25, 10, -2 }, { -323, 10, -2 }, { -1, 10, -2 }, { 87, 10, -2 }, { -3, 10, -2 }, { -96, 10, -2 }, { 2, 10, -1 }, { -54, 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 { 682496, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1689, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.45", "3 -0.53", "4 0.09", "5 0.09", "6 0.4", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 donor", "1 2 acceptor", "1 3 donor", "6 4 7 8 9 10 13 rings", "6 5 11 12 14 15 16 rings" } } }, count { heavy-atom 16, 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 12 } } }