PC-Compounds ::= { { id { id cid 2890 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18 }, aid2 { 13, 17, 10, 15, 18, 8, 9, 10, 6, 7, 19, 20, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 11, 12, 14, 13, 29, 15, 16, 30, 16, 31, 18, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, 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, 33, 34, 35 }, conformers { { x { { 26918, 10, -4 }, { -15991, 10, -4 }, { 38887, 10, -4 }, { -24392, 10, -4 }, { -41839, 10, -4 }, { -45028, 10, -4 }, { -2679, 10, -3 }, { -38806, 10, -4 }, { -20903, 10, -4 }, { -14292, 10, -4 }, { -372, 10, -4 }, { 6938, 10, -4 }, { 20193, 10, -4 }, { 5543, 10, -4 }, { 26029, 10, -4 }, { 18754, 10, -4 }, { 41049, 10, -4 }, { 44102, 10, -4 }, { -46983, 10, -4 }, { -45638, 10, -4 }, { -41108, 10, -4 }, { -55877, 10, -4 }, { -24829, 10, -4 }, { -21861, 10, -4 }, { -40405, 10, -4 }, { -43307, 10, -4 }, { -25161, 10, -4 }, { -10215, 10, -4 }, { 2369, 10, -4 }, { -75, 10, -4 }, { 23254, 10, -4 }, { 4501, 10, -3 }, { 45477, 10, -4 }, { 39776, 10, -4 }, { 54919, 10, -4 } }, y { { -12014, 10, -4 }, { 21159, 10, -4 }, { 1263, 10, -4 }, { 4565, 10, -4 }, { -1814, 10, -3 }, { -7177, 10, -4 }, { -19113, 10, -4 }, { 6133, 10, -4 }, { -5546, 10, -4 }, { 12105, 10, -4 }, { 9214, 10, -4 }, { -184, 10, -4 }, { -2839, 10, -4 }, { 1592, 10, -3 }, { 3677, 10, -4 }, { 13171, 10, -4 }, { -11395, 10, -4 }, { -10798, 10, -4 }, { -15965, 10, -4 }, { -27767, 10, -4 }, { -10143, 10, -4 }, { -6072, 10, -4 }, { -26387, 10, -4 }, { -22808, 10, -4 }, { 13662, 10, -4 }, { 9855, 10, -4 }, { -2179, 10, -4 }, { -6813, 10, -4 }, { -5362, 10, -4 }, { 23285, 10, -4 }, { 18375, 10, -4 }, { -2643, 10, -4 }, { -20368, 10, -4 }, { -19335, 10, -4 }, { -10845, 10, -4 } }, z { { -12931, 10, -4 }, { -13287, 10, -4 }, { 9687, 10, -4 }, { 882, 10, -4 }, { 4561, 10, -4 }, { -5609, 10, -4 }, { 7074, 10, -4 }, { -1477, 10, -4 }, { 10866, 10, -4 }, { -5136, 10, -4 }, { -1468, 10, -4 }, { -8739, 10, -4 }, { -529, 10, -3 }, { 9242, 10, -4 }, { 5605, 10, -4 }, { 12784, 10, -4 }, { -10803, 10, -4 }, { 4038, 10, -4 }, { 14001, 10, -4 }, { 967, 10, -4 }, { -15418, 10, -4 }, { -6638, 10, -4 }, { 15028, 10, -4 }, { -2005, 10, -4 }, { -9261, 10, -4 }, { 7796, 10, -4 }, { 20404, 10, -4 }, { 12569, 10, -4 }, { -17139, 10, -4 }, { 1493, 10, -3 }, { 21195, 10, -4 }, { -16101, 10, -4 }, { -15236, 10, -4 }, { 9401, 10, -4 }, { 5698, 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 "00000B4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508801, 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 { 3049, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 71 17603872238538901693", "1100329 8 14233752967605500947", "11046707 91 18334579040196146435", "11471102 22 17703791431138488376", "11543360 7 17822304470024684124", "11578080 2 16155083162630188532", "11796584 16 18187641341405731354", "12032990 46 18130791118687697492", "12236239 1 16225764090948044813", "12251169 10 17346878974462295318", "12363563 72 18335429001449951131", "12553582 1 17821733836126895785", "12633257 1 17703240614710635347", "13296908 3 18261955262321120771", "13544592 145 18410853261764367189", "13544653 18 18273217525401181097", "13675066 3 16559029355192790968", "14115302 16 17385444345054529635", "14252887 29 17203333278123782830", "14289901 80 17489585714355872689", "14386348 63 18342458131825417998", "15375462 478 16415765210612762857", "15422964 175 18060144189356906828", "15653759 3 18411416189757746344", "16752209 62 17313930958028265957", "17804303 29 18409451397096962457", "17834072 14 18343020012532384339", "18186145 218 13118288083287751712", "19141452 34 18343023328790741535", "19862831 5 15936128573089876385", "200 152 17346591985322491973", "20281407 28 18408328778117846568", "20281475 54 18410020935219135313", "20374829 77 18334292076483417963", "20645476 183 15647054884837235611", "20645477 70 18201993360955554853", "20871999 31 18040157292387921933", "21079973 296 18410292510385847526", "231179 274 11025799799427857324", "23402539 116 17749383737293323805", "23402655 69 13479132389049470462", "23557571 272 18261103072048653748", "23559900 14 18334290985393010716", "26918003 58 18059852835591444616", "2748010 2 17129296443108055924", "2871803 45 18333446543008793971", "31174 14 18059851830696094280", "3286 77 18060138777603285369", "474 4 15409459273939135890", "5104073 3 18202562860739352152", "5352402 22 17847068782721937406", "602551 16 18260263040716500106", "77492 1 16153422818393793097", "8809292 202 18410014316684990867", "9709674 26 18266176326215403667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 889, 10, -2 }, { 188, 10, -2 }, { 123, 10, -2 }, { 5, 10, -1 }, { 3, 10, -2 }, { 3, 10, -2 }, { -477, 10, -2 }, { 0, 10, 0 }, { 72, 10, -2 }, { -1, 10, -2 }, { -42, 10, -2 }, { 1, 10, -1 }, { 133, 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 { 744798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1904, 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, 7, 12, 6, 8, 11, 2, 10, 3, 9, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.54", "11 0.09", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 0.28", "18 0.28", "2 -0.57", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.66", "8 0.3", "9 0.3" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 1 3 13 15 17 18 rings", "6 11 12 13 14 15 16 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 1 } } }