PC-Compounds ::= { { id { id cid 29859236 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 13, 16, 19, 14, 12, 13, 13, 14, 30, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 12, 15, 16, 31, 32, 17, 18, 33, 19, 34, 35 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -18478, 10, -4 }, { 54964, 10, -4 }, { 16925, 10, -4 }, { -12404, 10, -4 }, { 5611, 10, -4 }, { -57477, 10, -4 }, { -5498, 10, -3 }, { -45819, 10, -4 }, { -45183, 10, -4 }, { -33856, 10, -4 }, { -31098, 10, -4 }, { -26028, 10, -4 }, { -7416, 10, -4 }, { 16945, 10, -4 }, { 29616, 10, -4 }, { 42026, 10, -4 }, { 44753, 10, -4 }, { 57634, 10, -4 }, { 64262, 10, -4 }, { -60421, 10, -4 }, { -66089, 10, -4 }, { -5168, 10, -3 }, { -64611, 10, -4 }, { -49559, 10, -4 }, { -42678, 10, -4 }, { -46035, 10, -4 }, { -48018, 10, -4 }, { -37173, 10, -4 }, { -27249, 10, -4 }, { 7127, 10, -4 }, { 30333, 10, -4 }, { 28702, 10, -4 }, { 37873, 10, -4 }, { 61827, 10, -4 }, { 7412, 10, -3 } }, y { { 19589, 10, -4 }, { 145, 10, -4 }, { -10255, 10, -4 }, { -5431, 10, -4 }, { 10304, 10, -4 }, { -8736, 10, -4 }, { 6258, 10, -4 }, { -17853, 10, -4 }, { 12398, 10, -4 }, { -1728, 10, -3 }, { 8169, 10, -4 }, { -4656, 10, -4 }, { 6702, 10, -4 }, { 2012, 10, -4 }, { 10157, 10, -4 }, { 3357, 10, -4 }, { -933, 10, -4 }, { -6939, 10, -4 }, { -7008, 10, -4 }, { -10723, 10, -4 }, { -1149, 10, -3 }, { 8175, 10, -4 }, { 11384, 10, -4 }, { -28171, 10, -4 }, { -15619, 10, -4 }, { 2332, 10, -3 }, { 9637, 10, -4 }, { -18593, 10, -4 }, { -25747, 10, -4 }, { 20361, 10, -4 }, { 12277, 10, -4 }, { 19818, 10, -4 }, { 17, 10, -3 }, { -11001, 10, -4 }, { -10917, 10, -4 } }, z { { -1958, 10, -4 }, { 12262, 10, -4 }, { 4832, 10, -4 }, { -406, 10, -4 }, { 2445, 10, -4 }, { 1593, 10, -4 }, { 355, 10, -3 }, { 5566, 10, -4 }, { -6468, 10, -4 }, { -3936, 10, -4 }, { -3922, 10, -4 }, { -2794, 10, -4 }, { 231, 10, -4 }, { 4595, 10, -4 }, { 668, 10, -3 }, { 1516, 10, -4 }, { -11287, 10, -4 }, { -12286, 10, -4 }, { -211, 10, -4 }, { -8784, 10, -4 }, { 7815, 10, -4 }, { 13837, 10, -4 }, { 2354, 10, -4 }, { 5609, 10, -4 }, { 15838, 10, -4 }, { -5844, 10, -4 }, { -16698, 10, -4 }, { -14306, 10, -4 }, { -1682, 10, -4 }, { 2573, 10, -4 }, { 17415, 10, -4 }, { 1561, 10, -4 }, { -19573, 10, -4 }, { -21399, 10, -4 }, { 1883, 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 "01C79DA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 216031, 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 { 25399, 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 { "10638233 991 16732710466979808356", "11128504 68 17240205456285030052", "11315181 36 18341897398075316625", "11524674 6 17275103942434532255", "12166972 35 17312827091129780516", "12236239 1 17530965765589645908", "12390115 104 18127132970736439633", "12516196 113 16774075180832372856", "12916748 109 18410854357023401312", "13288520 33 18408886252663205189", "13533116 47 15195573373327575454", "1420 363 18343021090437183320", "14251731 8 18409164407350712109", "14251752 14 17749100067778293885", "14251764 18 13326851145700134329", "14341114 176 18202003252439687760", "14386348 63 17989489614994924430", "14466204 15 11383841449802604651", "14617045 38 18410295791941646603", "15183329 4 18259983769036991050", "15348495 7 17632007667067165626", "17093844 174 18272646840523143209", "17834072 33 17749108893914987956", "17844677 252 18411985775372804312", "18927931 339 18335421288152911367", "19141452 34 17489583506442099878", "200 152 15285354016209298093", "20374829 77 18411980269181993468", "20645477 70 16845574167867365660", "21150785 3 17822298998616033716", "21267235 1 18334862757820999395", "21623969 137 17203614787238757542", "220451 1 17894912906017877330", "2297311 6 18410860958018915509", "23035841 295 18333732411926621243", "23081809 10 16949997015612444696", "23175994 123 17560801052433079665", "23198884 109 16587745334782530273", "23402539 116 17821725031079954972", "23522609 53 18043277710714978220", "23557571 272 18270686363693081772", "23559900 14 18342729754189726800", "239999 70 18202565086487283630", "2767999 5 10231761075848959546", "3004659 81 18334579049419129356", "335352 9 18407755942326317781", "3545911 37 18409728443883334541", "4214541 1 18410008832286326689", "4325135 7 17530685398661750039", "5104073 3 18339920519023368360", "542803 24 16660362571422305716", "559249 180 18334290955433507295", "59755656 215 18412546483511468278", "59755656 520 16443066097341989403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38288, 10, -2 }, { 1676, 10, -2 }, { 162, 10, -2 }, { 98, 10, -2 }, { 1049, 10, -2 }, { 3, 10, -2 }, { 5, 10, -2 }, { 415, 10, -2 }, { 36, 10, -2 }, { -209, 10, -2 }, { 2, 10, -2 }, { 113, 10, -2 }, { 5, 10, -2 }, { 79, 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 { 783363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2217, 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 "2012.02.08" }, value ivec { 1, 83, 39, 75, 76, 13, 69, 72, 91, 87, 109, 26, 80, 22, 21, 95, 47, 73, 44, 32, 104, 70, 18, 94, 79, 45, 77, 92, 86, 10, 19, 90, 16, 33, 111, 99, 106, 61, 36, 101, 58, 98, 34, 40, 84, 63, 81, 11, 96, 110, 97, 53, 30, 56, 82, 7, 59, 114, 28, 74, 78, 67, 25, 12, 105, 27, 46, 68, 31, 93, 38, 103, 50, 42, 4, 43, 24, 112, 48, 17, 66, 2, 85, 88, 6, 107, 64, 23, 51, 14, 5, 20, 54, 60, 3, 15, 113, 37, 29, 35, 100, 9, 41, 71, 108, 8, 49, 52, 65, 102, 57, 55, 62, 89 } } } } }, 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 -0.08", "10 0.18", "11 -0.14", "12 0.05", "13 0.44", "14 0.57", "15 0.24", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.08", "3 -0.57", "30 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.49", "9 0.18" } }, { 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 11 12 13 rings", "5 2 16 17 18 19 rings", "7 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 19, 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 3 } } }