PC-Compounds ::= { { id { id cid 16189280 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 50, 18, 51, 15, 20, 7, 10, 11, 9, 12, 38, 8, 28, 29, 9, 30, 31, 32, 33, 17, 34, 35, 18, 36, 37, 13, 21, 14, 15, 20, 22, 16, 19, 24, 39, 40, 41, 42, 20, 25, 23, 43, 23, 44, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -24694, 10, -4 }, { -69298, 10, -4 }, { 7192, 10, -4 }, { 42784, 10, -4 }, { -37719, 10, -4 }, { -94, 10, -2 }, { -3251, 10, -3 }, { -32084, 10, -4 }, { -2297, 10, -3 }, { -38, 10, -1 }, { -51114, 10, -4 }, { 558, 10, -4 }, { 12536, 10, -4 }, { 21906, 10, -4 }, { 15158, 10, -4 }, { 27834, 10, -4 }, { -23965, 10, -4 }, { -56381, 10, -4 }, { 37203, 10, -4 }, { 34579, 10, -4 }, { -2001, 10, -4 }, { 193, 10, -2 }, { 7349, 10, -4 }, { 30439, 10, -4 }, { 49179, 10, -4 }, { 42384, 10, -4 }, { 51734, 10, -4 }, { -38637, 10, -4 }, { -22318, 10, -4 }, { -42067, 10, -4 }, { -28314, 10, -4 }, { -23808, 10, -4 }, { -2655, 10, -3 }, { -44564, 10, -4 }, { -41617, 10, -4 }, { -58146, 10, -4 }, { -51174, 10, -4 }, { -6879, 10, -4 }, { -17436, 10, -4 }, { -19309, 10, -4 }, { -57783, 10, -4 }, { -49916, 10, -4 }, { -11061, 10, -4 }, { 26431, 10, -4 }, { 5356, 10, -4 }, { 23326, 10, -4 }, { 5663, 10, -3 }, { 44397, 10, -4 }, { 61026, 10, -4 }, { -156, 10, -2 }, { -75064, 10, -4 } }, y { { 37804, 10, -4 }, { -7008, 10, -4 }, { 9043, 10, -4 }, { -16159, 10, -4 }, { 6799, 10, -4 }, { -11095, 10, -4 }, { 8335, 10, -4 }, { -5002, 10, -4 }, { -15549, 10, -4 }, { 197, 10, -2 }, { 895, 10, -4 }, { -1704, 10, -3 }, { -10617, 10, -4 }, { -17125, 10, -4 }, { 3025, 10, -4 }, { 9688, 10, -4 }, { 25398, 10, -4 }, { -1116, 10, -4 }, { 3181, 10, -4 }, { -10462, 10, -4 }, { -29925, 10, -4 }, { -30057, 10, -4 }, { -3642, 10, -3 }, { 2262, 10, -3 }, { 9606, 10, -4 }, { 28988, 10, -4 }, { 22494, 10, -4 }, { 15394, 10, -4 }, { 12261, 10, -4 }, { -9155, 10, -4 }, { -2849, 10, -4 }, { -24739, 10, -4 }, { -17769, 10, -4 }, { 26924, 10, -4 }, { 1889, 10, -3 }, { 7015, 10, -4 }, { -9059, 10, -4 }, { -2748, 10, -4 }, { 18652, 10, -4 }, { 27669, 10, -4 }, { 8125, 10, -4 }, { -7803, 10, -4 }, { -35384, 10, -4 }, { -35339, 10, -4 }, { -46467, 10, -4 }, { 27918, 10, -4 }, { 4758, 10, -4 }, { 39022, 10, -4 }, { 27473, 10, -4 }, { 41138, 10, -4 }, { -877, 10, -4 } }, z { { -15337, 10, -4 }, { -13325, 10, -4 }, { 15146, 10, -4 }, { -15736, 10, -4 }, { -215, 10, -4 }, { 14486, 10, -4 }, { 13314, 10, -4 }, { 20836, 10, -4 }, { 14571, 10, -4 }, { -713, 10, -3 }, { 57, 10, -4 }, { 6396, 10, -4 }, { 3036, 10, -4 }, { -5017, 10, -4 }, { 8054, 10, -4 }, { 4427, 10, -4 }, { -8433, 10, -4 }, { -14063, 10, -4 }, { -3628, 10, -4 }, { -8649, 10, -4 }, { 1697, 10, -4 }, { -9706, 10, -4 }, { -6336, 10, -4 }, { 9115, 10, -4 }, { -6993, 10, -4 }, { 5734, 10, -4 }, { -23, 10, -2 }, { 1908, 10, -3 }, { 13372, 10, -4 }, { 22542, 10, -4 }, { 30941, 10, -4 }, { 20493, 10, -4 }, { 4448, 10, -4 }, { -2098, 10, -4 }, { -17416, 10, -4 }, { 5865, 10, -4 }, { 4603, 10, -4 }, { 19633, 10, -4 }, { -14076, 10, -4 }, { 1176, 10, -4 }, { -19694, 10, -4 }, { -19838, 10, -4 }, { 4157, 10, -4 }, { -15977, 10, -4 }, { -9953, 10, -4 }, { 15394, 10, -4 }, { -13245, 10, -4 }, { 9373, 10, -4 }, { -4916, 10, -4 }, { -16205, 10, -4 }, { -8452, 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 "00F7076000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819516, 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 { 60938, 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 { "10366900 7 18261962847196598087", "10411042 1 17621913910292336022", "10498660 4 18113619001951231035", "10692045 39 8790609269180816765", "10693767 8 17559691555375820518", "10928967 22 15553576584113958103", "12100795 323 18121785194843753072", "12670546 177 18272370854409232431", "12730499 353 18411427210886752635", "12769317 202 18272096006688145242", "13402501 40 18335420200930547673", "1361 2 18339634646733096181", "21033648 144 18337401507908987091", "21859007 373 18409161126687346632", "221357 26 18341332185006212125", "23536364 44 17692841202075824398", "23557571 272 17605015700783620635", "238 59 18268702827335731071", "335352 9 18129402522028916582", "341906 21 16950568783117673115", "46194498 28 18271806770415595047", "508706 21 18113908126006752493", "6608658 132 16534551293318639572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52221, 10, -2 }, { 1212, 10, -2 }, { 406, 10, -2 }, { 158, 10, -2 }, { 1044, 10, -2 }, { 31, 10, -2 }, { 25, 10, -2 }, { -627, 10, -2 }, { -453, 10, -2 }, { -199, 10, -2 }, { -121, 10, -2 }, { 139, 10, -2 }, { -3, 10, -2 }, { 203, 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 { 1117562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 20, 36, 47, 27, 25, 7, 14, 39, 13, 2, 31, 21, 18, 34, 12, 9, 19, 4, 45, 42, 24, 10, 28, 35, 8, 26, 3, 44, 15, 6, 29, 46, 37, 43, 11, 16, 17, 41, 30, 33, 5, 38, 40, 32, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.68", "10 0.27", "11 0.27", "12 0.1", "13 0.09", "14 0.09", "15 0.4", "16 0.09", "17 0.28", "18 0.28", "19 0.09", "2 -0.68", "20 0.4", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "38 0.4", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.4", "51 0.4", "6 -0.87", "7 0.27", "9 0.37" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "6 12 13 14 21 22 23 rings", "6 13 14 15 16 19 20 rings", "6 16 19 24 25 26 27 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 4 } } }