PC-Compound ::= { id { id cid 6028672 }, 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, 36, 37 }, element { o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 3, 10, 27, 11, 5, 6, 10, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 9, 23, 24, 25, 26, 12, 14, 13, 28, 29, 15, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 11, rtop 14, rbottom 12, parity opposite, type planar } }, 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, 36, 37 }, conformers { { x { { -5837, 10, -4 }, { 3863, 10, -4 }, { 16243, 10, -4 }, { -19817, 10, -4 }, { -29133, 10, -4 }, { -26018, 10, -4 }, { -42978, 10, -4 }, { -39871, 10, -4 }, { -49121, 10, -4 }, { -6661, 10, -4 }, { 26024, 10, -4 }, { 39955, 10, -4 }, { 47359, 10, -4 }, { 24692, 10, -4 }, { 61303, 10, -4 }, { -18116, 10, -4 }, { -30258, 10, -4 }, { -24794, 10, -4 }, { -19519, 10, -4 }, { -26768, 10, -4 }, { -49565, 10, -4 }, { -42223, 10, -4 }, { -3894, 10, -3 }, { -44279, 10, -4 }, { -5873, 10, -3 }, { -51192, 10, -4 }, { 259, 10, -3 }, { 39033, 10, -4 }, { 45573, 10, -4 }, { 48134, 10, -4 }, { 41551, 10, -4 }, { 20696, 10, -4 }, { 18043, 10, -4 }, { 34436, 10, -4 }, { 60836, 10, -4 }, { 66238, 10, -4 }, { 67483, 10, -4 } }, y { { -16153, 10, -4 }, { 2576, 10, -4 }, { -72, 10, -3 }, { -676, 10, -4 }, { -12427, 10, -4 }, { 8882, 10, -4 }, { -7674, 10, -4 }, { 13583, 10, -4 }, { 1827, 10, -4 }, { -5769, 10, -4 }, { 7245, 10, -4 }, { 3312, 10, -4 }, { -4928, 10, -4 }, { 19962, 10, -4 }, { -904, 10, -3 }, { 4799, 10, -4 }, { -18844, 10, -4 }, { -18724, 10, -4 }, { 17596, 10, -4 }, { 3941, 10, -4 }, { -16315, 10, -4 }, { -26, 10, -2 }, { 19871, 10, -4 }, { 19831, 10, -4 }, { 5551, 10, -4 }, { -3648, 10, -4 }, { 11102, 10, -4 }, { -2465, 10, -4 }, { 12401, 10, -4 }, { 817, 10, -4 }, { -13919, 10, -4 }, { 17655, 10, -4 }, { 26933, 10, -4 }, { 24756, 10, -4 }, { -15147, 10, -4 }, { -14906, 10, -4 }, { -25, 10, -3 } }, z { { 9093, 10, -4 }, { -635, 10, -4 }, { 3634, 10, -4 }, { -2518, 10, -4 }, { -5567, 10, -4 }, { 77, 10, -2 }, { -9893, 10, -4 }, { 3345, 10, -4 }, { 343, 10, -4 }, { 2574, 10, -4 }, { 524, 10, -4 }, { 5146, 10, -4 }, { -5357, 10, -4 }, { -7528, 10, -4 }, { -86, 10, -3 }, { -11891, 10, -4 }, { 3271, 10, -4 }, { -13432, 10, -4 }, { 916, 10, -3 }, { 17477, 10, -4 }, { -11321, 10, -4 }, { -1959, 10, -3 }, { -5597, 10, -4 }, { 11195, 10, -4 }, { -3383, 10, -4 }, { 9621, 10, -4 }, { -5965, 10, -4 }, { 14423, 10, -4 }, { 7571, 10, -4 }, { -14667, 10, -4 }, { -7748, 10, -4 }, { -17441, 10, -4 }, { -2357, 10, -4 }, { -8781, 10, -4 }, { 8212, 10, -4 }, { -8671, 10, -4 }, { 1223, 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 "005BFD8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 200953, 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 { 25377, 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 { "10366900 7 16153705435953221361", "12236239 1 18412825798314391877", "13167823 11 18201996646806314774", "14123238 8 8718827587255917598", "14251764 18 18411978062449641578", "15099037 51 18333452041062564590", "15375358 24 13398633874230762796", "17834072 33 18272652376788637548", "17834072 8 18411134714680705180", "18186145 218 18113890602291888157", "19489759 90 17275103907631200778", "200 152 17775565351086714259", "20279233 1 15698006248851226828", "20300324 65 18060416950061329609", "20645477 70 18060423495929222654", "21267235 1 18411142454712984187", "23402539 116 18131346401755451229", "23532345 12 18343587343452914592", "23536379 177 17917711284131129058", "23557571 272 17346604040805510417", "23559900 14 18201151161319856784", "23590187 198 18273496762657920966", "26918003 58 14548736222428808550", "351380 180 18059852882973520704", "3545911 37 18272089374957881507", "42 15 17989487424740938324", "4214541 1 18202001018914034913", "42788 4 18272931622423932008", "449060 50 12251895984321539715", "559249 180 18272367529798622814", "58051976 100 18410009970109866438", "59755656 520 17821449054305293187", "633830 44 18187922923481875926", "9971528 1 18409444808976307236", "9981440 41 17329703731301861464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29286, 10, -2 }, { 125, 10, -1 }, { 149, 10, -2 }, { 87, 10, -2 }, { 953, 10, -2 }, { 3, 10, -1 }, { -4, 10, -2 }, { -154, 10, -2 }, { -126, 10, -2 }, { -7, 10, -2 }, { -12, 10, -2 }, { -19, 10, -2 }, { -2, 10, -2 }, { -68, 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 { 567482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 12, 10, 6, 24, 25, 11, 18, 9, 2, 17, 16, 26, 15, 22, 23, 27, 19, 14, 4, 28, 8, 5, 3, 13, 20, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 -0.57", "10 0.57", "11 0.33", "12 0.06", "14 0.06", "2 -0.37", "27 0.37", "3 -0.51", "4 0.06" } }, { 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 { 62, 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 { "5", "1 1 acceptor", "1 15 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }