PC-Compounds ::= { { id { id cid 84265 }, 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 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 4, below 20, parity counterclockwise, 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, 30 }, conformers { { x { { 16274, 10, -4 }, { -10711, 10, -4 }, { 11946, 10, -4 }, { 3462, 10, -4 }, { 43251, 10, -4 }, { -32509, 10, -4 }, { -19967, 10, -4 }, { -1961, 10, -4 }, { -6838, 10, -4 }, { 12294, 10, -4 }, { 21494, 10, -4 }, { 3282, 10, -4 }, { 35618, 10, -4 }, { -31701, 10, -4 }, { -43935, 10, -4 }, { -2207, 10, -4 }, { -7685, 10, -4 }, { 15932, 10, -4 }, { 22177, 10, -4 }, { 212, 10, -4 }, { 35632, 10, -4 }, { 40387, 10, -4 }, { -20519, 10, -4 }, { -10261, 10, -4 }, { 20373, 10, -4 }, { 6315, 10, -4 }, { 52208, 10, -4 }, { -52757, 10, -4 }, { -45197, 10, -4 }, { -4296, 10, -3 } }, y { { -8667, 10, -4 }, { 189, 10, -2 }, { 19995, 10, -4 }, { -21965, 10, -4 }, { -7854, 10, -4 }, { 9047, 10, -4 }, { -7475, 10, -4 }, { 7647, 10, -4 }, { -2399, 10, -4 }, { 12271, 10, -4 }, { 131, 10, -4 }, { -13832, 10, -4 }, { 3976, 10, -4 }, { -1272, 10, -4 }, { -8503, 10, -4 }, { 3112, 10, -4 }, { 2846, 10, -4 }, { 18863, 10, -4 }, { -5525, 10, -4 }, { -20209, 10, -4 }, { 9053, 10, -4 }, { 10391, 10, -4 }, { -15641, 10, -4 }, { 23227, 10, -4 }, { 24793, 10, -4 }, { -30849, 10, -4 }, { -5169, 10, -4 }, { -4916, 10, -4 }, { -6594, 10, -4 }, { -19265, 10, -4 } }, z { { 6868, 10, -4 }, { -8547, 10, -4 }, { 6991, 10, -4 }, { -7898, 10, -4 }, { 2587, 10, -4 }, { 9531, 10, -4 }, { -1037, 10, -4 }, { -8268, 10, -4 }, { 2236, 10, -4 }, { -5034, 10, -4 }, { -3199, 10, -4 }, { 3827, 10, -4 }, { 1063, 10, -4 }, { 292, 10, -3 }, { -2039, 10, -4 }, { -18249, 10, -4 }, { 11849, 10, -4 }, { -12999, 10, -4 }, { -12581, 10, -4 }, { 12199, 10, -4 }, { 10758, 10, -4 }, { -6411, 10, -4 }, { -7061, 10, -4 }, { 151, 10, -4 }, { 7661, 10, -4 }, { -5169, 10, -4 }, { 5255, 10, -4 }, { 3335, 10, -4 }, { -12731, 10, -4 }, { -348, 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 "0001492900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310768, 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 { 60962, 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 18260552246534032191", "11132069 177 18410291393536010640", "11806522 49 18339641243502318639", "12032990 46 18259989279363941826", "12251169 10 18411702105867778171", "124424 183 17458344156509626339", "13380535 76 18410015455057591747", "14251717 144 18410855477598421831", "14993402 34 18410857693553581270", "15219456 202 18194964037217083870", "15775835 57 18410578426174073932", "15848702 151 17988932115265727382", "16945 1 18040439888593579238", "17802600 8 18411133654209008641", "17862501 102 18272366507733426315", "18511873 20 18201722885463968216", "193761 8 17760365492144122950", "200 152 18271799155971107951", "20201158 50 17966970521736493323", "20511035 2 17974301111634776574", "20588541 1 18335708238606425210", "20671657 1 18121507009727556356", "21501502 16 17970903362880271409", "22344851 341 17826513253921353634", "23402539 116 17989481914023610540", "23463225 33 18260832604845574244", "23493267 7 16298657318170862277", "2748010 2 18047464530923478886", "3286 77 18272366520423201393", "528886 8 18336543905992583275", "53655031 270 18335140864704579952", "53812653 11 18341050808655454918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2685, 10, -1 }, { 644, 10, -2 }, { 178, 10, -2 }, { 85, 10, -2 }, { 182, 10, -2 }, { 13, 10, -2 }, { 2, 10, -2 }, { -107, 10, -2 }, { -8, 10, -1 }, { -24, 10, -2 }, { 17, 10, -2 }, { 11, 10, -2 }, { 11, 10, -2 }, { -16, 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 { 536562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1549, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 3, 13, 7, 12, 8, 1, 9, 10, 11, 4, 2, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }