PC-Compounds ::= { { id { id cid 25200543 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 7, 9, 13, 28, 11, 6, 9, 11, 12, 8, 10, 15, 16, 10, 20, 14, 13, 21, 14, 22, 17, 23, 18, 24, 19, 25, 19, 26, 27 }, order { single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, double, 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, 27, 28 }, conformers { { x { { 2363, 10, -4 }, { -13083, 10, -4 }, { -40875, 10, -4 }, { -37205, 10, -4 }, { -17178, 10, -4 }, { -11235, 10, -4 }, { 10526, 10, -4 }, { 24965, 10, -4 }, { -8551, 10, -4 }, { 6008, 10, -4 }, { -31089, 10, -4 }, { -19192, 10, -4 }, { -33091, 10, -4 }, { -39024, 10, -4 }, { 33141, 10, -4 }, { 3043, 10, -3 }, { 4678, 10, -3 }, { 44069, 10, -4 }, { 52243, 10, -4 }, { 12593, 10, -4 }, { -14596, 10, -4 }, { -49904, 10, -4 }, { 29062, 10, -4 }, { 24203, 10, -4 }, { 53144, 10, -4 }, { 48326, 10, -4 }, { 62861, 10, -4 }, { -5023, 10, -3 } }, y { { -8167, 10, -4 }, { 29419, 10, -4 }, { -27702, 10, -4 }, { 18727, 10, -4 }, { 622, 10, -3 }, { -6351, 10, -4 }, { 3011, 10, -4 }, { -82, 10, -4 }, { 18093, 10, -4 }, { 1561, 10, -3 }, { 7472, 10, -4 }, { -17773, 10, -4 }, { -16566, 10, -4 }, { -3971, 10, -4 }, { 5232, 10, -4 }, { -8318, 10, -4 }, { 231, 10, -3 }, { -1124, 10, -3 }, { -5925, 10, -4 }, { 24192, 10, -4 }, { -27596, 10, -4 }, { -3264, 10, -4 }, { 11632, 10, -4 }, { -12524, 10, -4 }, { 6437, 10, -4 }, { -17649, 10, -4 }, { -8202, 10, -4 }, { -25046, 10, -4 } }, z { { -649, 10, -4 }, { 229, 10, -3 }, { -2275, 10, -4 }, { 1353, 10, -4 }, { 424, 10, -4 }, { -544, 10, -4 }, { 169, 10, -4 }, { 34, 10, -4 }, { 1385, 10, -4 }, { 1206, 10, -4 }, { 491, 10, -4 }, { -1449, 10, -4 }, { -1387, 10, -4 }, { -421, 10, -4 }, { -9941, 10, -4 }, { 9877, 10, -4 }, { -10074, 10, -4 }, { 9744, 10, -4 }, { -233, 10, -4 }, { 1954, 10, -4 }, { -2202, 10, -4 }, { -392, 10, -4 }, { -17729, 10, -4 }, { 17736, 10, -4 }, { -17847, 10, -4 }, { 17408, 10, -4 }, { -337, 10, -4 }, { -2091, 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 "0180879F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 682959, 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 { 30474, 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 { "10062212 137 18334857216632724939", "10319926 262 18127387018330872162", "10411042 1 18267866275751033367", "10616163 171 18411420587857388238", "11045515 52 17894628171119388973", "11046707 91 18412544327258030691", "11132069 177 18343022146819829033", "12107183 9 17613711519225117250", "12236239 1 17967817132525254518", "12390115 104 17771358469660857433", "12403814 3 17676207927440938109", "12553582 1 18268422606521723583", "13103583 49 17976012987416608915", "13140716 1 18342457075532735801", "13167823 11 18260267438947789818", "13288520 33 18413110567151262526", "13760787 19 18259985946411180986", "13862211 1 18413103992284494967", "14386348 63 17418376870401443542", "14790565 3 17980487763139069097", "15042514 8 18410859841596210043", "15196674 1 18411419548380038708", "15536298 74 18270398424895929528", "16752209 62 18337941320815257163", "16945 1 18341333293002435273", "17492 89 18335984173381909450", "17804303 29 18343864437309555049", "18186145 218 14634871955006765604", "18222031 100 18129938017744689031", "18681886 176 18410293645180288798", "18915474 69 18333450963009962038", "19422 9 18259984881486242274", "200 152 17967814955282855586", "20281475 54 18334570244171741466", "20510252 161 18129380389176658792", "21029758 27 18261962946123212197", "21033648 29 16486964073073856378", "21267235 1 18409456907239706099", "22646028 1 18186800271113601906", "22646028 28 18333447647226722242", "2297311 6 18272663341702818958", "23366157 5 18044091487043166180", "23402539 116 18410851045107562140", "23557571 272 18131081410741656726", "23559900 14 18128827348171485078", "2748010 2 18197766894462600489", "3004659 81 18114176449967533198", "335352 9 18411698808065929791", "4214541 1 18410011009765927156", "465052 167 18126010605397738751", "474 4 17314523706792153340", "5104073 3 18341612641896365352", "559249 180 18262231110811987618", "573450 72 18335414643363705354", "633830 44 16226049951023119564", "67856867 119 18261109721227564708", "7364860 26 17911521218092335713", "7970288 3 18268706289059461695", "8863177 126 17610069228230007643", "9709674 26 18271529672058128918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36753, 10, -2 }, { 977, 10, -2 }, { 23, 10, -1 }, { 83, 10, -2 }, { 66, 10, -1 }, { 36, 10, -2 }, { -1, 10, -2 }, { -352, 10, -2 }, { -53, 10, -2 }, { -291, 10, -2 }, { 12, 10, -2 }, { 81, 10, -2 }, { -6, 10, -2 }, { -89, 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 { 824714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1927, 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 { "28", "1 -0.16", "10 -0.14", "11 -0.17", "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 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.53", "4 -0.83", "5 0.09", "6 0.08", "7 0.05", "8 0.03", "9 0.47" } }, { 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 { 1, 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 donor", "6 1 5 6 7 9 10 rings", "6 5 6 11 12 13 14 rings", "6 8 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 5 } } }