PC-Compounds ::= { { id { id cid 53299660 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 3, 8, 11, 6, 27, 6, 11, 12, 18, 19, 20, 9, 10, 13, 15, 14, 16, 12, 20, 17, 25, 17, 26, 28, 29, 30, 31, 32, 33, 34, 19, 21, 22, 23, 35, 24, 36, 24, 37, 38 }, order { double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 4, right 12, rtop 5, rbottom 20, 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 }, conformers { { x { { 17203, 10, -4 }, { -17489, 10, -4 }, { -2592, 10, -3 }, { -6609, 10, -4 }, { 8558, 10, -4 }, { -19007, 10, -4 }, { 31127, 10, -4 }, { -2271, 10, -3 }, { -23312, 10, -4 }, { -27288, 10, -4 }, { -5171, 10, -4 }, { 7047, 10, -4 }, { -28492, 10, -4 }, { -32468, 10, -4 }, { -18485, 10, -4 }, { -26772, 10, -4 }, { -3307, 10, -3 }, { 20538, 10, -4 }, { 32499, 10, -4 }, { 18731, 10, -4 }, { 22876, 10, -4 }, { 45908, 10, -4 }, { 35413, 10, -4 }, { 46895, 10, -4 }, { -29025, 10, -4 }, { -36083, 10, -4 }, { -3589, 10, -3 }, { -7641, 10, -4 }, { -23386, 10, -4 }, { -20715, 10, -4 }, { -33351, 10, -4 }, { -16544, 10, -4 }, { -30059, 10, -4 }, { -37101, 10, -4 }, { 1434, 10, -3 }, { 54655, 10, -4 }, { 37264, 10, -4 }, { 5666, 10, -3 } }, y { { 31883, 10, -4 }, { 10023, 10, -4 }, { 20727, 10, -4 }, { 29709, 10, -4 }, { -3187, 10, -4 }, { 32531, 10, -4 }, { 13857, 10, -4 }, { -2986, 10, -4 }, { -11284, 10, -4 }, { -7589, 10, -4 }, { 15875, 10, -4 }, { 10384, 10, -4 }, { -24184, 10, -4 }, { -20488, 10, -4 }, { -6633, 10, -4 }, { 1069, 10, -4 }, { -28787, 10, -4 }, { -799, 10, -3 }, { 102, 10, -3 }, { 19703, 10, -4 }, { -22619, 10, -4 }, { -5236, 10, -4 }, { -27231, 10, -4 }, { -18565, 10, -4 }, { -30786, 10, -4 }, { -24236, 10, -4 }, { 20132, 10, -4 }, { -5168, 10, -4 }, { 2732, 10, -4 }, { -13917, 10, -4 }, { 9741, 10, -4 }, { 4469, 10, -4 }, { -433, 10, -3 }, { -38832, 10, -4 }, { -2928, 10, -3 }, { 1143, 10, -4 }, { -37925, 10, -4 }, { -23286, 10, -4 } }, z { { -433, 10, -4 }, { 1804, 10, -4 }, { 2988, 10, -4 }, { 611, 10, -4 }, { 191, 10, -4 }, { 1646, 10, -4 }, { -857, 10, -4 }, { 643, 10, -4 }, { 1184, 10, -3 }, { -11701, 10, -4 }, { 643, 10, -4 }, { 161, 10, -4 }, { 1069, 10, -3 }, { -12852, 10, -4 }, { 25195, 10, -4 }, { -23871, 10, -4 }, { -1656, 10, -4 }, { -266, 10, -4 }, { -816, 10, -4 }, { -398, 10, -4 }, { -262, 10, -4 }, { -1309, 10, -4 }, { -737, 10, -4 }, { -1255, 10, -4 }, { 19306, 10, -4 }, { -22391, 10, -4 }, { 1408, 10, -4 }, { 25079, 10, -4 }, { 28056, 10, -4 }, { 3307, 10, -3 }, { -22722, 10, -4 }, { -25794, 10, -4 }, { -32821, 10, -4 }, { -2552, 10, -4 }, { 129, 10, -4 }, { -1704, 10, -4 }, { -74, 10, -3 }, { -1612, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1069299, 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 { 40692, 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 { "10616163 171 18340771438313264350", "10764073 3 17682992932539861113", "11578080 2 17417509411356397801", "12363563 72 18409450327386647438", "12539773 59 17704358757885637099", "12553582 1 18338809991062888154", "12788726 201 18196920098783965121", "13004483 165 18343012320462546727", "13140716 1 18341901796095486481", "13224815 77 18411420622480597842", "13911987 19 17542508683155404189", "14790565 3 17618792357899332616", "18927931 339 18338243639986212758", "19591789 44 17111861912069341628", "19930381 70 18050004699147044651", "21285901 2 17389645703929093791", "221490 88 18409451422977613942", "23558518 356 18260274048892084496", "23559900 14 18338785797554385808", "23728640 28 18124596388388027051", "238 59 17400604591835724927", "3084891 72 17617939132427665176", "46194498 28 17389930490346578551", "5309563 4 18194689382612093963", "70251023 43 18410288146768185931", "9709674 26 18269275651851859518" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45815, 10, -2 }, { 772, 10, -2 }, { 383, 10, -2 }, { 139, 10, -2 }, { 616, 10, -2 }, { 152, 10, -2 }, { 9, 10, -2 }, { -536, 10, -2 }, { -106, 10, -2 }, { -39, 10, -2 }, { 15, 10, -2 }, { -192, 10, -2 }, { -45, 10, -2 }, { 9, 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 { 1021792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 242, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 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 { "32", "1 -0.57", "10 -0.14", "11 0.27", "12 0.19", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 -0.15", "18 0.44", "19 0.44", "2 -0.22", "20 0.77", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.37", "3 -0.29", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.17", "5 -0.62", "6 -0.06", "7 -0.66", "8 0.1", "9 -0.14" } }, { 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 { 14, 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 { "8", "1 1 acceptor", "1 5 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 4 6 11 rings", "6 18 19 21 22 23 24 rings", "6 5 7 12 18 19 20 rings", "6 8 9 10 13 14 17 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 } } }