PC-Compounds ::= { { id { id cid 16727381 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 7, 9, 20, 7, 14, 23, 14, 18, 6, 8, 10, 9, 11, 8, 19, 12, 21, 13, 22, 13, 24, 25, 15, 16, 26, 17, 27, 18, 28, 29 }, order { double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, 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, 29 }, conformers { { x { { -1215, 10, -3 }, { 384, 10, -4 }, { 14086, 10, -4 }, { 271, 10, -2 }, { -22784, 10, -4 }, { -23908, 10, -4 }, { 1636, 10, -4 }, { -9537, 10, -4 }, { -11548, 10, -4 }, { -34395, 10, -4 }, { -3647, 10, -3 }, { -46947, 10, -4 }, { -47978, 10, -4 }, { 26348, 10, -4 }, { 37073, 10, -4 }, { 49359, 10, -4 }, { 50528, 10, -4 }, { 39203, 10, -4 }, { -9011, 10, -4 }, { 894, 10, -3 }, { -33812, 10, -4 }, { -37483, 10, -4 }, { 14439, 10, -4 }, { -55937, 10, -4 }, { -57768, 10, -4 }, { 36093, 10, -4 }, { 58005, 10, -4 }, { 60005, 10, -4 }, { 39584, 10, -4 } }, y { { 25975, 10, -4 }, { 676, 10, -3 }, { -12617, 10, -4 }, { 6654, 10, -4 }, { -8285, 10, -4 }, { 5616, 10, -4 }, { -6956, 10, -4 }, { -14457, 10, -4 }, { 13775, 10, -4 }, { -16062, 10, -4 }, { 11713, 10, -4 }, { -9988, 10, -4 }, { 386, 10, -3 }, { -5977, 10, -4 }, { -12871, 10, -4 }, { -6386, 10, -4 }, { 6612, 10, -4 }, { 12633, 10, -4 }, { -25255, 10, -4 }, { 12193, 10, -4 }, { -26871, 10, -4 }, { 2248, 10, -3 }, { -22719, 10, -4 }, { -16066, 10, -4 }, { 8536, 10, -4 }, { -23011, 10, -4 }, { -11447, 10, -4 }, { 11862, 10, -4 }, { 22762, 10, -4 } }, z { { 2518, 10, -4 }, { 572, 10, -4 }, { -1377, 10, -4 }, { -5629, 10, -4 }, { -628, 10, -4 }, { 692, 10, -4 }, { -732, 10, -4 }, { -1332, 10, -4 }, { 1348, 10, -4 }, { -1255, 10, -4 }, { 1379, 10, -4 }, { -568, 10, -4 }, { 744, 10, -4 }, { -867, 10, -4 }, { 4561, 10, -4 }, { 5138, 10, -4 }, { 337, 10, -4 }, { -4902, 10, -4 }, { -2351, 10, -4 }, { 1059, 10, -4 }, { -2278, 10, -4 }, { 2401, 10, -4 }, { -2247, 10, -4 }, { -1059, 10, -4 }, { 1273, 10, -4 }, { 8303, 10, -4 }, { 9324, 10, -4 }, { 687, 10, -4 }, { -8773, 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 "00FF3D5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 597936, 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 { 40654, 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 18410854395377342111", "10906281 52 18270136655724583703", "11132069 177 18343305838173750727", "12107183 9 17687177587394540674", "12236239 1 18113616785268240010", "12390115 104 17844263830223977017", "12403814 3 17894629240993065053", "13167823 11 18334292054792472690", "13214271 11 18344144791705996487", "13533116 47 17531238410293211106", "13862211 1 18412822521280991727", "13897977 58 18413110567093058237", "14341114 176 18335424539205861930", "14787075 74 18335138738790791987", "14790565 3 17837216978850902609", "15196674 1 18410575084668360172", "17492 89 18337670798195912906", "17802600 8 18411978057648499400", "17862501 102 18261106340539273898", "18186145 218 17530960289406291946", "18522853 276 18410854360959503360", "19050596 39 18408603652035888826", "200 152 18335417980273686807", "20510252 161 18272653394099755521", "20715895 44 18046058264442857101", "21065198 48 18334574603948441546", "21267235 1 18409738364925751758", "21652331 79 18410292519155260072", "2297311 6 18201450159646824076", "23402539 116 18341887506871051063", "23557571 272 18059586779673933724", "23559900 14 18127128576578415118", "26918003 58 17894349998940477242", "34797466 226 16845016826207718196", "34934 24 18339356375791535991", "351380 180 18409165511173027594", "3545911 37 18410013226232815518", "4214541 1 18409166580240225492", "4340502 62 16877951499460189291", "474 4 17531815774383509652", "5104073 3 18410012130599405002", "5283173 99 18042392561400421621", "5374978 207 18410289220725644714", "537710 114 18411423933415131900", "542803 24 17530967990424792822", "59755656 215 18272095955375865478", "67856867 119 18262235642303269220", "77779 3 18409730655680852106", "9709674 26 18410581660538324526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34962, 10, -2 }, { 1104, 10, -2 }, { 187, 10, -2 }, { 66, 10, -2 }, { 492, 10, -2 }, { 52, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { 48, 10, -2 }, { -61, 10, -2 }, { 5, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -56, 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 { 774083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1844, 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, 19, 11, 16, 14, 6, 10, 8, 4, 5, 13, 15, 20, 2, 7, 9, 17, 3, 12, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.15", "2 -0.54", "20 0.37", "21 0.15", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "4 -0.62", "5 0.03", "6 0.09", "7 0.21", "8 -0.18", "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 { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 2 5 6 7 8 9 rings", "6 4 14 15 16 17 18 rings", "6 5 6 10 11 12 13 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 9 } } }