PC-Compounds ::= { { id { id cid 11230 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 26, 3, 4, 5, 9, 10, 12, 6, 13, 14, 8, 15, 16, 7, 17, 18, 8, 11, 19, 20, 21, 22, 23, 24, 25, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 5, parity any, type tetrahedral } }, 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 { { 7166, 10, -4 }, { 669, 10, -3 }, { 21114, 10, -4 }, { -742, 10, -4 }, { -717, 10, -4 }, { -15221, 10, -4 }, { -22298, 10, -4 }, { -15652, 10, -4 }, { 28489, 10, -4 }, { 28363, 10, -4 }, { -37192, 10, -4 }, { 21167, 10, -4 }, { 3951, 10, -4 }, { -683, 10, -4 }, { 1429, 10, -4 }, { 25, 10, -2 }, { -15435, 10, -4 }, { -20672, 10, -4 }, { -21142, 10, -4 }, { 28519, 10, -4 }, { 38961, 10, -4 }, { 24273, 10, -4 }, { 27631, 10, -4 }, { 39029, 10, -4 }, { 24658, 10, -4 }, { -1809, 10, -4 }, { -4164, 10, -3 }, { -39752, 10, -4 }, { -41812, 10, -4 } }, y { { -497, 10, -4 }, { 36, 10, -4 }, { 357, 10, -4 }, { -12315, 10, -4 }, { 12911, 10, -4 }, { -12866, 10, -4 }, { 432, 10, -4 }, { 11964, 10, -4 }, { 12474, 10, -4 }, { -12558, 10, -4 }, { 6, 10, -3 }, { 1185, 10, -4 }, { -21629, 10, -4 }, { -12335, 10, -4 }, { 15548, 10, -4 }, { 21267, 10, -4 }, { -16574, 10, -4 }, { -20178, 10, -4 }, { 21334, 10, -4 }, { 12629, 10, -4 }, { 1236, 10, -3 }, { 21908, 10, -4 }, { -14875, 10, -4 }, { -1173, 10, -3 }, { -21122, 10, -4 }, { 622, 10, -4 }, { 10062, 10, -4 }, { -4447, 10, -4 }, { -5877, 10, -4 } }, z { { 14609, 10, -4 }, { 31, 10, -3 }, { -4767, 10, -4 }, { -4948, 10, -4 }, { -3716, 10, -4 }, { 76, 10, -4 }, { -415, 10, -4 }, { -2278, 10, -4 }, { 862, 10, -4 }, { -1081, 10, -4 }, { 1347, 10, -4 }, { -15716, 10, -4 }, { -1605, 10, -4 }, { -15925, 10, -4 }, { -14144, 10, -4 }, { 2622, 10, -4 }, { 104, 10, -2 }, { -6019, 10, -4 }, { -276, 10, -3 }, { 1181, 10, -3 }, { -2382, 10, -4 }, { -273, 10, -3 }, { 9594, 10, -4 }, { -3479, 10, -4 }, { -6792, 10, -4 }, { 18146, 10, -4 }, { 1058, 10, -4 }, { 1099, 10, -3 }, { -6607, 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 "00002BDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 186319, 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 { "10219947 1 18411423908077545989", "10857977 72 18334291011162613145", "11062470 55 11023820661101810959", "12032990 46 18335991904195733415", "12423570 1 13479401803657670482", "12897270 3 18409169895991784500", "12932764 1 17458057140729607197", "14325111 11 18411983550668921957", "14993402 34 18410292540645700301", "15775835 57 18272936058771740454", "16945 1 18334862769835541228", "193761 8 17545885288022351957", "20201158 50 18202005378427393814", "207724 885 18335145297326996687", "20871998 184 18128824225435069455", "21040471 1 18411694353272304893", "21501502 16 18201148966195922910", "23235685 24 18413103966139826469", "23402539 116 18342446024391647797", "23463225 33 18337391547811106374", "23552423 10 18260550039084521862", "2748010 2 18264485100800336325", "369184 2 18410855464449502964", "5084963 1 18271803475953839963", "528886 8 18411980307804985670", "7364860 26 18343021091001555878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 481, 10, -2 }, { 149, 10, -2 }, { 81, 10, -2 }, { 108, 10, -2 }, { 2, 10, -2 }, { 17, 10, -2 }, { -3, 10, -2 }, { 8, 10, -2 }, { -38, 10, -2 }, { -14, 10, -2 }, { -13, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 436361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1314, 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, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "11 0.14", "19 0.15", "2 0.28", "26 0.4", "5 0.14", "6 0.14", "7 -0.28", "8 -0.29" } }, { 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 { 18, 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 { "4", "1 1 acceptor", "1 1 donor", "3 3 9 10 hydrophobe", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }