PC-Compounds ::= { { id { id cid 5756839 }, 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, 38, 39, 40 }, element { s, o, o, o, o, o, n, n, n, n, n, n, n, c, c, 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 }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 11, value 1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29 }, aid2 { 25, 17, 11, 11, 13, 13, 8, 17, 25, 14, 10, 16, 23, 34, 22, 25, 39, 40, 27, 15, 16, 18, 19, 17, 20, 30, 21, 31, 22, 32, 22, 33, 24, 26, 27, 35, 28, 36, 29, 29, 37, 38 }, order { double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 10, right 16, rtop 17, rbottom 14, 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, 38, 39, 40 }, conformers { { x { { 61521, 10, -4 }, { 40335, 10, -4 }, { -31366, 10, -4 }, { -28086, 10, -4 }, { -58181, 10, -4 }, { -48478, 10, -4 }, { 42203, 10, -4 }, { 33404, 10, -4 }, { 12246, 10, -4 }, { 18, 10, -3 }, { -24781, 10, -4 }, { 6326, 10, -3 }, { -47942, 10, -4 }, { 21358, 10, -4 }, { 9444, 10, -4 }, { 22005, 10, -4 }, { 36228, 10, -4 }, { 197, 10, -3 }, { 5579, 10, -4 }, { -9372, 10, -4 }, { -5762, 10, -4 }, { -13238, 10, -4 }, { -11417, 10, -4 }, { -23831, 10, -4 }, { 55387, 10, -4 }, { -10636, 10, -4 }, { -35354, 10, -4 }, { -22158, 10, -4 }, { -34517, 10, -4 }, { 4891, 10, -4 }, { 11335, 10, -4 }, { -14959, 10, -4 }, { -8477, 10, -4 }, { -1407, 10, -4 }, { -24263, 10, -4 }, { -1178, 10, -4 }, { -21507, 10, -4 }, { -43281, 10, -4 }, { 73263, 10, -4 }, { 59638, 10, -4 } }, y { { -14859, 10, -4 }, { 24911, 10, -4 }, { -38819, 10, -4 }, { -43782, 10, -4 }, { 19238, 10, -4 }, { 501, 10, -4 }, { 1897, 10, -4 }, { -8784, 10, -4 }, { 17552, 10, -4 }, { 11502, 10, -4 }, { -37758, 10, -4 }, { 11002, 10, -4 }, { 12684, 10, -4 }, { -4732, 10, -4 }, { -13255, 10, -4 }, { 9699, 10, -4 }, { 13776, 10, -4 }, { -14586, 10, -4 }, { -20043, 10, -4 }, { -22704, 10, -4 }, { -28162, 10, -4 }, { -29493, 10, -4 }, { 18616, 10, -4 }, { 12184, 10, -4 }, { -85, 10, -4 }, { 32187, 10, -4 }, { 19257, 10, -4 }, { 3926, 10, -3 }, { 32796, 10, -4 }, { -933, 10, -3 }, { -19066, 10, -4 }, { -23491, 10, -4 }, { -33293, 10, -4 }, { 3608, 10, -4 }, { 1632, 10, -4 }, { 37542, 10, -4 }, { 49801, 10, -4 }, { 38626, 10, -4 }, { 10523, 10, -4 }, { 20031, 10, -4 } }, z { { -8351, 10, -4 }, { 5024, 10, -4 }, { -10771, 10, -4 }, { 10359, 10, -4 }, { -4122, 10, -4 }, { 1934, 10, -4 }, { -1158, 10, -4 }, { -2494, 10, -4 }, { 6471, 10, -4 }, { 6212, 10, -4 }, { -141, 10, -4 }, { -2054, 10, -4 }, { -102, 10, -3 }, { 446, 10, -4 }, { 296, 10, -4 }, { 3728, 10, -4 }, { 2763, 10, -4 }, { -11403, 10, -4 }, { 11853, 10, -4 }, { -11548, 10, -4 }, { 1171, 10, -3 }, { 8, 10, -4 }, { 2761, 10, -4 }, { 2573, 10, -4 }, { -3667, 10, -4 }, { -51, 10, -3 }, { -855, 10, -4 }, { -3937, 10, -4 }, { -4108, 10, -4 }, { -20458, 10, -4 }, { 21023, 10, -4 }, { -20839, 10, -4 }, { 209, 10, -2 }, { 12353, 10, -4 }, { 5179, 10, -4 }, { -484, 10, -4 }, { -6473, 10, -4 }, { -6825, 10, -4 }, { -3698, 10, -4 }, { 788, 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 "0057D7A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1179682, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76295, 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 { "10050765 1 18338516456756974584", "10119406 146 18267592304219696686", "10411042 1 17977667833240229867", "10688039 33 18120938574963416554", "1100329 8 18337110167492708645", "11488393 25 17556310470398162623", "11991303 11 18186809049541627694", "12293681 25 17630633166385698238", "12293681 4 17684645815484534890", "12422481 6 18055659414519000043", "12645989 146 18055354892906599615", "12788726 201 18046056323185438138", "13402501 40 18412266125605724809", "13540713 4 18130786807200214304", "13690498 29 18198647578092124206", "138480 1 16969420713076780627", "14028597 1 17535156120393423130", "140371 6 17542784660921531056", "14790565 3 18121500150864542936", "14866123 147 18408879612444007298", "15042514 8 18338520845195069337", "15131766 46 15649054957102882726", "15927050 60 18338516314242897254", "18681886 176 17833820582657232938", "19591789 44 18339077064760891825", "21133410 62 18115849868875453767", "21133410 90 17130713971452326227", "21307412 95 17842018602374938926", "21344244 181 17845099471534467326", "21641784 216 17974584781809761796", "22393880 68 17978793406903345812", "23516275 137 17059793113376003239", "23559900 14 17473812932403705009", "23576562 1 18188789339626259372", "38695281 34 18121781629899220984", "4058900 60 18049449140721868621", "469060 322 16877931789233113423", "5171179 24 17770773821152315889", "5486654 2 18410576154400527837", "59755656 520 18334292028969960750", "7164475 11 18193842759217304132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53644, 10, -2 }, { 1136, 10, -2 }, { 55, 10, -1 }, { 95, 10, -2 }, { 988, 10, -2 }, { 372, 10, -2 }, { 1, 10, -2 }, { -538, 10, -2 }, { 231, 10, -2 }, { -675, 10, -2 }, { -12, 10, -2 }, { 2, 10, -2 }, { 61, 10, -2 }, { 78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1163123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2948, 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, 4, 10, 6, 9, 7, 8, 5, 2, 3, 12, 11, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.38", "10 -0.46", "11 0.91", "12 -0.8", "13 0.91", "14 0.36", "15 0.09", "16 0.45", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.13", "23 0.1", "24 -0.15", "25 0.5", "26 -0.15", "27 0.13", "28 -0.15", "29 -0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.52", "40 0.37", "5 -0.52", "6 -0.52", "7 -0.06", "8 -0.51", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 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 { "15", "1 1 acceptor", "1 10 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 7 8 14 16 17 rings", "6 15 18 19 20 21 22 rings", "6 23 24 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }