PC-Compounds ::= { { id { id cid 629074 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 14, 12, 19, 8, 9, 11, 28, 29, 23, 7, 8, 11, 10, 12, 10, 13, 24, 14, 15, 16, 17, 23, 18, 25, 20, 26, 21, 27, 19, 30, 31, 22, 32, 22, 33, 34 }, order { single, single, single, single, single, double, single, single, single, triple, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -11963, 10, -4 }, { -15827, 10, -4 }, { 10371, 10, -4 }, { -35491, 10, -4 }, { -49606, 10, -4 }, { -11321, 10, -4 }, { -4894, 10, -4 }, { -3125, 10, -4 }, { 15924, 10, -4 }, { 9013, 10, -4 }, { -25129, 10, -4 }, { -12624, 10, -4 }, { 3038, 10, -3 }, { -2687, 10, -3 }, { -1766, 10, -3 }, { 37466, 10, -4 }, { 3727, 10, -3 }, { -24423, 10, -4 }, { -23019, 10, -4 }, { 51414, 10, -4 }, { 51218, 10, -4 }, { 5829, 10, -3 }, { -39395, 10, -4 }, { 14279, 10, -4 }, { -1663, 10, -3 }, { 32259, 10, -4 }, { 31909, 10, -4 }, { -4517, 10, -3 }, { -34521, 10, -4 }, { -29668, 10, -4 }, { -26368, 10, -4 }, { 56921, 10, -4 }, { 56575, 10, -4 }, { 6915, 10, -3 } }, y { { 29479, 10, -4 }, { -26321, 10, -4 }, { 14999, 10, -4 }, { -1306, 10, -4 }, { 33537, 10, -4 }, { 3673, 10, -4 }, { -8869, 10, -4 }, { 14901, 10, -4 }, { 2699, 10, -4 }, { -9278, 10, -4 }, { 7459, 10, -4 }, { -20995, 10, -4 }, { 2734, 10, -4 }, { 21116, 10, -4 }, { -28673, 10, -4 }, { 3182, 10, -4 }, { 2327, 10, -4 }, { -39455, 10, -4 }, { -37568, 10, -4 }, { 322, 10, -3 }, { 2366, 10, -4 }, { 2812, 10, -4 }, { 27959, 10, -4 }, { -18783, 10, -4 }, { -26792, 10, -4 }, { 351, 10, -3 }, { 1982, 10, -4 }, { 1785, 10, -4 }, { -11372, 10, -4 }, { -47581, 10, -4 }, { -4303, 10, -3 }, { 3569, 10, -4 }, { 2051, 10, -4 }, { 2844, 10, -4 } }, z { { 539, 10, -4 }, { 10811, 10, -4 }, { 215, 10, -4 }, { -747, 10, -4 }, { 367, 10, -4 }, { -366, 10, -4 }, { -759, 10, -4 }, { 98, 10, -4 }, { -174, 10, -4 }, { -659, 10, -4 }, { -348, 10, -4 }, { -1256, 10, -4 }, { -53, 10, -4 }, { 12, 10, -3 }, { -11464, 10, -4 }, { -12068, 10, -4 }, { 12077, 10, -4 }, { -5275, 10, -4 }, { 8277, 10, -4 }, { -11954, 10, -4 }, { 12189, 10, -4 }, { 174, 10, -4 }, { 256, 10, -4 }, { -949, 10, -4 }, { -22058, 10, -4 }, { -2161, 10, -3 }, { 21532, 10, -4 }, { -826, 10, -4 }, { -702, 10, -4 }, { -10088, 10, -4 }, { 16974, 10, -4 }, { -21309, 10, -4 }, { 21632, 10, -4 }, { 263, 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 "0009995200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55523, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45749, 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 { "10319926 262 18270377470567670552", "10411042 1 17978510063621402111", "10616163 171 18410575119651104006", "1100329 8 18337107998950578777", "12107183 9 18118392948627721810", "12236239 1 17894633635177332996", "12293681 160 17773591616225679201", "12363563 72 18050006885502091774", "12390115 104 18200042737455859753", "12403814 3 17458623393428847292", "12553582 1 18191874632818620378", "12616971 3 17167858665488892124", "12714826 92 18200603625877511962", "12788726 201 18189906494088045538", "13052359 8 18409446981733451533", "13134695 92 17546439442015159407", "13140716 1 18267867378945348257", "13583140 156 17846493769054675070", "13757389 114 18336562537619301460", "138480 1 16969704382971586111", "14178342 30 18336813274094868178", "14790565 3 18267307517179570129", "14844126 61 18338788039575021378", "15042514 8 18409733992844054459", "15131766 46 16010460047764031084", "15842332 3 17822003234035313242", "15927050 60 18339922597993760887", "16087824 20 18410855487269778071", "17539 30 18270392927406258767", "1813 80 17910689978864789966", "19427546 20 18336274551988777172", "20554085 129 17984678053491631265", "21033648 29 18269824329423923400", "21065201 7 18342455959379055330", "21781051 124 18044683943183839411", "22182313 1 18198648582418294591", "22224240 67 18342465790601816689", "23366157 5 17326061646389736649", "23402539 116 18342449318579245036", "23419403 2 17201629184970866291", "23536364 44 18123442094948536479", "23557571 272 18273223014606853484", "23558518 356 18116717511386080056", "23559900 14 18272376331072485076", "23598288 3 18043271182326790213", "3091708 16 9127661199283032451", "3759504 43 18336549330794818989", "5385378 56 17979643334145721217", "5486654 2 18339925918082342061", "58779409 54 18339354270661384335", "59025328 239 16837941610986257551", "59755656 520 18338229350117861580", "6669772 16 18127694816139071726", "7364860 26 17619908358058557719", "77188 2 17762337320578600719", "7970288 3 18050286170357380354", "9709674 26 18272656727595841966", "9981440 41 18192152586317566713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45637, 10, -2 }, { 99, 10, -1 }, { 445, 10, -2 }, { 101, 10, -2 }, { 1317, 10, -2 }, { 262, 10, -2 }, { -1, 10, -2 }, { -424, 10, -2 }, { -5, 10, -2 }, { -923, 10, -2 }, { -8, 10, -2 }, { 89, 10, -2 }, { 37, 10, -2 }, { -3, 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 { 102075, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2445, 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 { 1, 4, 2, 3 } } } } }, 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 -0.08", "10 -0.15", "11 0.08", "12 0.09", "14 0.06", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.01", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.88", "5 -0.56", "7 0.05", "8 0.3", "9 0.31" } }, { 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 { 2, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 6 8 11 14 rings", "5 2 12 15 18 19 rings", "6 13 16 17 20 21 22 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 23, 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 } } }