PC-Compounds ::= { { id { id cid 3019 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, s, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 12, 3, 4, 6, 7, 8, 9, 15, 9, 8, 10, 11, 14, 12, 16, 13, 17, 13, 18, 19, 20, 21 }, order { single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, 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 }, conformers { { x { { 43022, 10, -4 }, { -10357, 10, -4 }, { -9415, 10, -4 }, { -9431, 10, -4 }, { -12449, 10, -4 }, { -2398, 10, -3 }, { 3174, 10, -4 }, { 61, 10, -3 }, { -23562, 10, -4 }, { 16149, 10, -4 }, { 11566, 10, -4 }, { 26914, 10, -4 }, { 24634, 10, -4 }, { -36875, 10, -4 }, { -13497, 10, -4 }, { 17824, 10, -4 }, { 10019, 10, -4 }, { 32945, 10, -4 }, { -37646, 10, -4 }, { -45162, 10, -4 }, { -3755, 10, -3 } }, y { { -5652, 10, -4 }, { -14619, 10, -4 }, { -21776, 10, -4 }, { -21744, 10, -4 }, { 15391, 10, -4 }, { -5696, 10, -4 }, { -3294, 10, -4 }, { 1041, 10, -3 }, { 7269, 10, -4 }, { -8425, 10, -4 }, { 19126, 10, -4 }, { 402, 10, -4 }, { 1416, 10, -3 }, { 14447, 10, -4 }, { 25482, 10, -4 }, { -19163, 10, -4 }, { 29893, 10, -4 }, { 2117, 10, -3 }, { 20656, 10, -4 }, { 7311, 10, -4 }, { 2085, 10, -3 } }, z { { -11, 10, -4 }, { 5, 10, -4 }, { -1259, 10, -3 }, { 1262, 10, -3 }, { 9, 10, -4 }, { -15, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { -13, 10, -4 }, { -4, 10, -4 }, { 9, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -13, 10, -4 }, { 15, 10, -4 }, { -8, 10, -4 }, { 12, 10, -4 }, { 2, 10, -4 }, { 896, 10, -3 }, { -137, 10, -4 }, { -8856, 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 "00000BCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 27758, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30512, 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 { "10967382 1 18266740190484896036", "11132069 177 18412537696155703320", "12932764 1 17843132664607536040", "13140716 1 18410006684929201680", "13380535 76 18411983520440653039", "14115302 16 18115039536672673100", "14325111 11 18410574002405634561", "14648413 74 18339080522563194488", "14911166 2 18411140191038470092", "14993402 34 18339077099178665532", "15775835 57 18334296418347142613", "15852999 172 16917352528221205030", "16945 1 18410855434411189988", "18511873 20 18410854347974407136", "193761 8 18122625217147180260", "19973954 147 18119812657960866880", "20201158 50 18343022155673468830", "20511035 2 18268713977245047868", "20588541 1 18339084787475866044", "20645476 183 17822594770705637342", "20871998 184 18199194060391800255", "21501502 16 18266176308829702108", "21524375 3 18410292472010664773", "2334 1 18122344842035382344", "23402539 116 18129932395379122076", "23402655 69 18196921190065056349", "23419403 2 12451133341173203172", "23463225 33 18336264553167339246", "23552423 10 18117557555480893868", "23559900 14 18413389822716395516", "25 1 18265329517430670869", "2748010 2 18267585904158612892", "34934 24 18409441471701880546", "366044 4 18341892944357416423", "528886 8 18340200800014721377", "53812653 166 18411416172482970760", "6333449 129 18342454854654419509", "69090 78 18272081691050334093", "81228 2 18047459317075852481", "8809292 202 18334862731476156778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27213, 10, -2 }, { 549, 10, -2 }, { 225, 10, -2 }, { 77, 10, -2 }, { 2, 10, 0 }, { 45, 10, -2 }, { 0, 10, 0 }, { -109, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 563472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 0.06", "15 0.4", "16 0.15", "17 0.15", "18 0.15", "2 1.5", "3 -0.65", "4 -0.65", "5 -0.55", "6 -0.64", "7 -0.01", "8 0.1", "9 0.44" } }, { 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, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 2 5 6 7 8 9 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 14, 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 2 } } }