PC-Compounds ::= { { id { id cid 20509038 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { s, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 10, 61, 6, 7, 11, 8, 12, 9, 13, 10, 14, 10, 17, 18, 19, 28, 20, 21, 29, 15, 16, 23, 24, 30, 25, 26, 31, 22, 27, 22, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -2675, 10, -3 }, { -1928, 10, -3 }, { -29709, 10, -4 }, { -37117, 10, -4 }, { 4148, 10, -4 }, { -9507, 10, -4 }, { 868, 10, -3 }, { -18799, 10, -4 }, { -77, 10, -3 }, { -14474, 10, -4 }, { 13333, 10, -4 }, { -14266, 10, -4 }, { 22385, 10, -4 }, { -33414, 10, -4 }, { 33214, 10, -4 }, { 2671, 10, -3 }, { 3764, 10, -4 }, { 22065, 10, -4 }, { 22157, 10, -4 }, { -9882, 10, -4 }, { -9806, 10, -4 }, { 17417, 10, -4 }, { -37597, 10, -4 }, { -37703, 10, -4 }, { 42014, 10, -4 }, { 41942, 10, -4 }, { 41246, 10, -4 }, { 8985, 10, -4 }, { -24921, 10, -4 }, { -40253, 10, -4 }, { 33434, 10, -4 }, { -1975, 10, -4 }, { 16551, 10, -4 }, { 3135, 10, -3 }, { 21996, 10, -4 }, { 31441, 10, -4 }, { 16692, 10, -4 }, { 2212, 10, -3 }, { -6547, 10, -4 }, { -18627, 10, -4 }, { -2562, 10, -4 }, { -18547, 10, -4 }, { -6465, 10, -4 }, { -2487, 10, -4 }, { 2061, 10, -3 }, { -39082, 10, -4 }, { -4744, 10, -3 }, { -30791, 10, -4 }, { -44732, 10, -4 }, { -43127, 10, -4 }, { -29559, 10, -4 }, { 51579, 10, -4 }, { 37093, 10, -4 }, { 45386, 10, -4 }, { 51524, 10, -4 }, { 4529, 10, -3 }, { 36985, 10, -4 }, { 46468, 10, -4 }, { 46507, 10, -4 }, { 42131, 10, -4 }, { -24964, 10, -4 } }, y { { 23143, 10, -4 }, { 36155, 10, -4 }, { 26189, 10, -4 }, { 18815, 10, -4 }, { -10284, 10, -4 }, { -13148, 10, -4 }, { 3008, 10, -4 }, { -279, 10, -3 }, { 13543, 10, -4 }, { 10474, 10, -4 }, { -22151, 10, -4 }, { -27353, 10, -4 }, { 6077, 10, -4 }, { -6068, 10, -4 }, { -4308, 10, -4 }, { 1934, 10, -3 }, { 26835, 10, -4 }, { -22628, 10, -4 }, { -22745, 10, -4 }, { -34926, 10, -4 }, { -35024, 10, -4 }, { 297, 10, -2 }, { -13839, 10, -4 }, { -13754, 10, -4 }, { -3585, 10, -4 }, { -3511, 10, -4 }, { 22835, 10, -4 }, { -31929, 10, -4 }, { -28686, 10, -4 }, { 2188, 10, -4 }, { -14582, 10, -4 }, { 35621, 10, -4 }, { -29282, 10, -4 }, { -2846, 10, -3 }, { -13802, 10, -4 }, { -2857, 10, -3 }, { -29471, 10, -4 }, { -13988, 10, -4 }, { -28274, 10, -4 }, { -4018, 10, -3 }, { -42918, 10, -4 }, { -40296, 10, -4 }, { -28425, 10, -4 }, { -42998, 10, -4 }, { 40081, 10, -4 }, { -24603, 10, -4 }, { -10238, 10, -4 }, { -12083, 10, -4 }, { -7487, 10, -4 }, { -23034, 10, -4 }, { -15784, 10, -4 }, { 1441, 10, -4 }, { 1308, 10, -4 }, { -13423, 10, -4 }, { 1489, 10, -4 }, { -13324, 10, -4 }, { 1456, 10, -4 }, { 2021, 10, -3 }, { 2019, 10, -3 }, { 33811, 10, -4 }, { 44123, 10, -4 } }, z { { -242, 10, -4 }, { 6138, 10, -4 }, { -14109, 10, -4 }, { 8918, 10, -4 }, { -1, 10, -4 }, { -33, 10, -4 }, { -46, 10, -4 }, { -109, 10, -4 }, { -122, 10, -4 }, { -153, 10, -4 }, { 86, 10, -4 }, { 7, 10, -4 }, { -14, 10, -4 }, { -161, 10, -4 }, { 46, 10, -4 }, { -57, 10, -4 }, { -165, 10, -4 }, { 12726, 10, -4 }, { -12483, 10, -4 }, { 12654, 10, -4 }, { -12554, 10, -4 }, { -132, 10, -4 }, { -12757, 10, -4 }, { 12452, 10, -4 }, { -12536, 10, -4 }, { 12673, 10, -4 }, { -25, 10, -4 }, { 113, 10, -4 }, { 244, 10, -4 }, { -1306, 10, -4 }, { 104, 10, -4 }, { -2501, 10, -4 }, { 1961, 10, -3 }, { 12067, 10, -4 }, { 19152, 10, -4 }, { -1171, 10, -3 }, { -19338, 10, -4 }, { -19004, 10, -4 }, { 20692, 10, -4 }, { 16755, 10, -4 }, { 11156, 10, -4 }, { -16632, 10, -4 }, { -20632, 10, -4 }, { -10969, 10, -4 }, { -635, 10, -4 }, { -11603, 10, -4 }, { -16084, 10, -4 }, { -21169, 10, -4 }, { 18102, 10, -4 }, { 10361, 10, -4 }, { 19473, 10, -4 }, { -10791, 10, -4 }, { -21027, 10, -4 }, { -16067, 10, -4 }, { 10944, 10, -4 }, { 16296, 10, -4 }, { 21101, 10, -4 }, { 9139, 10, -4 }, { -9162, 10, -4 }, { -28, 10, -4 }, { 7319, 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 "0138F16E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 263457, 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 { 50833, 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 { "10411042 1 17834677480357105590", "10616163 171 18411421665756685129", "10967382 1 18194683893537790409", "1100329 8 17975976458096970914", "11513181 2 18130224852772059454", "11578080 2 16126683963180718130", "12403260 363 18338784689283836406", "12422481 6 18267048123235539593", "12553582 1 18339364179013675423", "12788726 201 18339357590581543816", "13122387 1 18122626041870480953", "13140716 1 18049724319218118155", "13583140 156 17242176743020963009", "138480 1 17257935892551571827", "14178342 30 18196358239594248040", "14223421 5 18409735062248537715", "14790565 3 18338815475483352769", "16752209 62 18409719656095520763", "16945 1 18410574032412201486", "19591789 44 18410300193881789032", "20028762 73 18273493456060689063", "20510252 161 18342178894590245281", "20691752 17 18113900416313187042", "20739085 24 17615718531256392451", "20905425 154 18124599936210062830", "21197605 99 18339657646768367225", "22182313 1 18269844120363405102", "23184049 29 18266174127012598432", "2334 1 18338516344011411703", "23419403 2 16308214028247274014", "23558518 356 18335426815069056345", "23559900 14 18054229001900440036", "23566358 2 18413107238504083805", "238 59 17612269058353199517", "2748010 2 18267587914029149655", "335352 9 18410856568250869087", "3380486 145 17901957670734178339", "34934 24 18195240255090442494", "350125 39 18409737240045240361", "352729 6 18121782999819455109", "5104073 3 18410292523265923816", "9709674 26 18341617070102462486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 54189, 10, -2 }, { 702, 10, -2 }, { 462, 10, -2 }, { 118, 10, -2 }, { 171, 10, -2 }, { 62, 10, -2 }, { -5, 10, -2 }, { 109, 10, -2 }, { 4, 10, -2 }, { -16, 10, -1 }, { 3, 10, -2 }, { -14, 10, -2 }, { -66, 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 { 1153614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3083, 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 "2010.05.05" }, value ivec { 2, 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 { "20", "1 1.49", "10 -0.01", "11 0.14", "12 0.14", "13 -0.14", "14 0.14", "15 0.14", "16 -0.14", "17 -0.15", "2 -0.68", "22 -0.15", "27 0.14", "3 -0.65", "32 0.15", "4 -0.65", "45 0.15", "5 -0.14", "6 -0.14", "61 0.5", "8 -0.14" } }, { 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 { 5, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 11 18 19 hydrophobe", "3 12 20 21 hydrophobe", "3 14 23 24 hydrophobe", "3 15 25 26 hydrophobe", "4 1 2 3 4 anion", "6 5 6 7 8 9 10 rings", "6 7 9 13 16 17 22 rings" } } }, count { heavy-atom 27, 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 1 } } }