PC-Compound ::= { id { id cid 532004 }, 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 }, element { f, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15 }, aid2 { 13, 7, 8, 9, 5, 6, 9, 7, 16, 17, 8, 18, 19, 20, 21, 22, 23, 10, 11, 12, 13, 24, 14, 25, 15, 15, 26, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 33873, 10, -4 }, { -37232, 10, -4 }, { -4891, 10, -4 }, { -15015, 10, -4 }, { -28516, 10, -4 }, { -14616, 10, -4 }, { -37269, 10, -4 }, { -24066, 10, -4 }, { -3836, 10, -4 }, { 9354, 10, -4 }, { 15406, 10, -4 }, { 15827, 10, -4 }, { 28015, 10, -4 }, { 28437, 10, -4 }, { 34531, 10, -4 }, { -325, 10, -2 }, { -28332, 10, -4 }, { -4539, 10, -4 }, { -17923, 10, -4 }, { -33839, 10, -4 }, { -47599, 10, -4 }, { -24677, 10, -4 }, { -20532, 10, -4 }, { 10412, 10, -4 }, { 11163, 10, -4 }, { 33511, 10, -4 }, { 44349, 10, -4 } }, y { { 17058, 10, -4 }, { 12476, 10, -4 }, { -217, 10, -2 }, { -4779, 10, -4 }, { -9518, 10, -4 }, { 691, 10, -3 }, { 2014, 10, -4 }, { 17738, 10, -4 }, { -1165, 10, -3 }, { -6415, 10, -4 }, { 3003, 10, -4 }, { -10862, 10, -4 }, { 8008, 10, -4 }, { -5858, 10, -4 }, { 3577, 10, -4 }, { -13748, 10, -4 }, { -17452, 10, -4 }, { 1095, 10, -3 }, { 3373, 10, -4 }, { 6009, 10, -4 }, { -1371, 10, -4 }, { 25894, 10, -4 }, { 21964, 10, -4 }, { 6524, 10, -4 }, { -18208, 10, -4 }, { -9305, 10, -4 }, { 7474, 10, -4 } }, z { { -13415, 10, -4 }, { 323, 10, -3 }, { -10871, 10, -4 }, { 1236, 10, -4 }, { -1838, 10, -4 }, { 10125, 10, -4 }, { -6517, 10, -4 }, { 5043, 10, -4 }, { -3817, 10, -4 }, { -426, 10, -4 }, { -8708, 10, -4 }, { 11073, 10, -4 }, { -5469, 10, -4 }, { 14311, 10, -4 }, { 6041, 10, -4 }, { 746, 10, -3 }, { -9366, 10, -4 }, { 1122, 10, -3 }, { 19962, 10, -4 }, { -16135, 10, -4 }, { -7779, 10, -4 }, { 12316, 10, -4 }, { -4438, 10, -4 }, { -17695, 10, -4 }, { 17585, 10, -4 }, { 23274, 10, -4 }, { 8559, 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 "00081E2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 383775, 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 { 20297, 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 18131070407378848793", "10618630 7 10665222640220805208", "10980938 120 17967530181776503884", "11471102 22 16515957112666951266", "11640471 11 18261396693013003252", "12138202 97 16629951243987444686", "12162725 195 18334010562619756769", "12251169 10 18040993999261705930", "12932764 1 16917067758856858815", "13538477 17 18338506560139494242", "13705890 14 13758352267596024828", "13764800 53 18272662233569725155", "15669948 3 18270396221319139951", "15775835 57 18335143102414416916", "16945 1 18130787918446691834", "17357779 13 14186714387338678357", "17357990 137 18409170991556578400", "1813 80 17825099317204063058", "18186145 218 18040996202701390883", "18522851 12 10087628343085023909", "19107657 47 17604140450345515129", "20233049 118 18201712947247450696", "20361792 2 8214133032702723787", "20645476 183 18409729598913402950", "20715895 44 17684636642220783205", "21524375 3 18412825759274720259", "22802520 49 16701477662150160632", "22892500 29 16877656842627427324", "23048698 100 17894627062916982017", "23402539 116 17560785633294413844", "23557571 272 16987708159710641875", "23559900 14 17561365085118821862", "474 4 17677616539354317236", "7364860 26 17557705763686359479", "77492 1 18334285496250655130", "81228 2 17127595820099304207", "88987 49 17987788752290721798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2847, 10, -1 }, { 659, 10, -2 }, { 169, 10, -2 }, { 121, 10, -2 }, { 144, 10, -2 }, { 2, 10, -2 }, { 5, 10, -2 }, { -247, 10, -2 }, { 1, 10, -2 }, { 37, 10, -2 }, { -28, 10, -2 }, { -76, 10, -2 }, { -3, 10, -2 }, { -115, 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 { 599774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1604, 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, 4, 6, 7, 3, 5, 8, 11, 2, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.19", "10 0.09", "11 -0.15", "12 -0.15", "13 0.19", "14 -0.15", "15 -0.15", "2 -0.56", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.66", "5 0.3", "6 0.3", "7 0.28", "8 0.28", "9 0.54" } }, { 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 { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "6 10 11 12 13 14 15 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 15, 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 } }