PC-Compounds ::= { { id { id cid 5748792 }, 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, 41, 42 }, element { cl, cl, o, o, n, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 18, 24, 13, 20, 7, 9, 29, 20, 41, 42, 8, 25, 26, 11, 27, 28, 10, 12, 13, 14, 20, 30, 31, 16, 17, 15, 18, 32, 19, 21, 22, 33, 23, 34, 19, 35, 36, 37, 38, 24, 39, 24, 40 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 12, right 10, rtop 13, rbottom 14, parity same, 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, 41, 42 }, conformers { { x { { -46019, 10, -4 }, { -35504, 10, -4 }, { 11641, 10, -4 }, { 60171, 10, -4 }, { 10646, 10, -4 }, { 60371, 10, -4 }, { 17, 10, -1 }, { 32052, 10, -4 }, { -2805, 10, -4 }, { -8908, 10, -4 }, { 39206, 10, -4 }, { -10909, 10, -4 }, { -523, 10, -4 }, { -2321, 10, -3 }, { -7838, 10, -4 }, { -1305, 10, -3 }, { -16143, 10, -4 }, { -28962, 10, -4 }, { -21163, 10, -4 }, { 54203, 10, -4 }, { 289, 10, -4 }, { -20695, 10, -4 }, { -23788, 10, -4 }, { -26064, 10, -4 }, { 12971, 10, -4 }, { 15405, 10, -4 }, { 3385, 10, -3 }, { 36483, 10, -4 }, { 16295, 10, -4 }, { 37463, 10, -4 }, { 35266, 10, -4 }, { -29528, 10, -4 }, { -8913, 10, -4 }, { -14433, 10, -4 }, { -26488, 10, -4 }, { 5468, 10, -4 }, { -5916, 10, -4 }, { 7761, 10, -4 }, { -22386, 10, -4 }, { -27907, 10, -4 }, { 70393, 10, -4 }, { 55228, 10, -4 } }, y { { -26188, 10, -4 }, { 50264, 10, -4 }, { -23455, 10, -4 }, { 93, 10, -2 }, { 2157, 10, -4 }, { -2162, 10, -4 }, { 15035, 10, -4 }, { 13533, 10, -4 }, { 523, 10, -4 }, { -11381, 10, -4 }, { 5884, 10, -4 }, { 12859, 10, -4 }, { -23785, 10, -4 }, { -12647, 10, -4 }, { -36843, 10, -4 }, { 18552, 10, -4 }, { 18389, 10, -4 }, { -24717, 10, -4 }, { -36843, 10, -4 }, { 4771, 10, -4 }, { -49374, 10, -4 }, { 30183, 10, -4 }, { 30022, 10, -4 }, { 3592, 10, -3 }, { 20888, 10, -4 }, { 20697, 10, -4 }, { 8434, 10, -4 }, { 23525, 10, -4 }, { -6106, 10, -4 }, { 10916, 10, -4 }, { -4307, 10, -4 }, { -3862, 10, -4 }, { 1418, 10, -3 }, { 13891, 10, -4 }, { -46286, 10, -4 }, { -49834, 10, -4 }, { -58356, 10, -4 }, { -49712, 10, -4 }, { 34668, 10, -4 }, { 34379, 10, -4 }, { -3742, 10, -4 }, { -5889, 10, -4 } }, z { { 412, 10, -3 }, { 2217, 10, -4 }, { -3367, 10, -4 }, { -7079, 10, -4 }, { -357, 10, -3 }, { 12838, 10, -4 }, { -4291, 10, -4 }, { -6485, 10, -4 }, { -1671, 10, -4 }, { -805, 10, -4 }, { 467, 10, -3 }, { -704, 10, -4 }, { -1799, 10, -4 }, { 1051, 10, -4 }, { -757, 10, -4 }, { 11714, 10, -4 }, { -12247, 10, -4 }, { 1894, 10, -4 }, { 978, 10, -4 }, { 2644, 10, -4 }, { -1726, 10, -4 }, { 12621, 10, -4 }, { -1134, 10, -3 }, { 1095, 10, -4 }, { -12638, 10, -4 }, { 4961, 10, -4 }, { -1604, 10, -3 }, { -7443, 10, -4 }, { -5081, 10, -4 }, { 14259, 10, -4 }, { 5516, 10, -4 }, { 18, 10, -2 }, { 20761, 10, -4 }, { -21989, 10, -4 }, { 1738, 10, -4 }, { -11361, 10, -4 }, { -857, 10, -4 }, { 6269, 10, -4 }, { 22377, 10, -4 }, { -20406, 10, -4 }, { 12754, 10, -4 }, { 20756, 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 "0057B83800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 628508, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10930396 42 17909233087550688552", "1100329 8 17834967738710631387", "11056379 131 18339090388451025356", "11582403 64 16518473770192495381", "12523318 42 18339907312805723168", "12788726 201 18262523731439483866", "12969540 37 16896232314195150606", "13004483 165 18192992849012502832", "13140716 1 18050569848334997298", "138480 1 16825307711155180620", "14955137 171 17975424829967856259", "15042514 8 18265618860444758171", "15230672 131 18192160300875616622", "15439362 3 17834955274609874260", "15927050 60 18197218040644300199", "17913733 40 18053678979461145857", "17980427 26 17691959371700817085", "20600515 1 17911256218725651853", "20642791 105 18409724058453219833", "20775438 99 16468914799810389311", "21120745 212 17903943362864067244", "23419403 2 17416676054657337521", "23558518 356 18261400992138350243", "23559900 14 16971107952414356079", "266924 87 18411976936646425583", "283562 15 18410853274275054015", "3027735 51 18413951685025395287", "3091708 16 9271214540974886504", "3178227 256 17975712893968036403", "3380486 77 18048898560590400783", "345986 75 17970885959768059098", "350125 39 18410296925696968192", "4409770 3 18263067946645463279", "474 4 17836920105719369360", "532947 4 17763182436782014206", "5385378 56 17835807400158308184", "79837 15 18337953372620402304", "9981440 41 18194120720299383161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47595, 10, -2 }, { 887, 10, -2 }, { 709, 10, -2 }, { 99, 10, -2 }, { 1869, 10, -2 }, { 207, 10, -2 }, { -6, 10, -2 }, { -424, 10, -2 }, { -162, 10, -2 }, { -977, 10, -2 }, { -11, 10, -2 }, { 5, 10, -2 }, { -62, 10, -2 }, { -5, 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 { 989664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2721, 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, 19, 18, 15, 13, 8, 4, 22, 11, 3, 20, 23, 5, 17, 6, 16, 14, 12, 24, 21, 9, 7, 2, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.14", "10 0.01", "11 0.06", "12 0.03", "13 0.54", "14 -0.15", "15 -0.12", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.18", "20 0.57", "21 0.14", "22 -0.15", "23 -0.15", "24 0.18", "29 0.4", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "42 0.37", "5 -0.87", "6 -0.8", "7 0.37", "9 0.07" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "6 10 13 14 15 18 19 rings", "6 12 16 17 22 23 24 rings" } } }, count { heavy-atom 24, 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 6 } } }