PC-Compounds ::= { { id { id cid 10913 }, 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 }, element { si, si, si, si, si, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 7, 11, 12, 6, 8, 13, 14, 7, 9, 15, 16, 8, 10, 17, 18, 9, 10, 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 }, order { 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, 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 }, conformers { { x { { -3231, 10, -4 }, { -26489, 10, -4 }, { 2426, 10, -3 }, { -12442, 10, -4 }, { 18921, 10, -4 }, { -12508, 10, -4 }, { 12772, 10, -4 }, { -24027, 10, -4 }, { 25961, 10, -4 }, { 2418, 10, -4 }, { -4694, 10, -4 }, { -9306, 10, -4 }, { -30718, 10, -4 }, { -40989, 10, -4 }, { 4079, 10, -3 }, { 19418, 10, -4 }, { -15596, 10, -4 }, { -13391, 10, -4 }, { 24439, 10, -4 }, { 24412, 10, -4 }, { -1229, 10, -4 }, { 1363, 10, -4 }, { -15079, 10, -4 }, { -3251, 10, -4 }, { -8642, 10, -4 }, { -19729, 10, -4 }, { -39674, 10, -4 }, { -22471, 10, -4 }, { -32579, 10, -4 }, { -50154, 10, -4 }, { -4259, 10, -3 }, { -39148, 10, -4 }, { 44092, 10, -4 }, { 39917, 10, -4 }, { 48437, 10, -4 }, { 9841, 10, -4 }, { 26997, 10, -4 }, { 18469, 10, -4 }, { -8145, 10, -4 }, { -25509, 10, -4 }, { -15084, 10, -4 }, { -23414, 10, -4 }, { -623, 10, -3 }, { -11137, 10, -4 }, { 20321, 10, -4 }, { 35348, 10, -4 }, { 21069, 10, -4 }, { 19949, 10, -4 }, { 21365, 10, -4 }, { 35296, 10, -4 } }, y { { 22623, 10, -4 }, { 528, 10, -3 }, { 13227, 10, -4 }, { -22102, 10, -4 }, { -16812, 10, -4 }, { 1435, 10, -3 }, { 22521, 10, -4 }, { -992, 10, -3 }, { -1585, 10, -4 }, { -14773, 10, -4 }, { 14935, 10, -4 }, { 404, 10, -2 }, { 3583, 10, -4 }, { 13758, 10, -4 }, { 22272, 10, -4 }, { 10833, 10, -4 }, { -33699, 10, -4 }, { -32121, 10, -4 }, { -27116, 10, -4 }, { -25651, 10, -4 }, { 4569, 10, -4 }, { 20515, 10, -4 }, { 15077, 10, -4 }, { 45986, 10, -4 }, { 45413, 10, -4 }, { 40657, 10, -4 }, { -2557, 10, -4 }, { -1127, 10, -4 }, { 13409, 10, -4 }, { 794, 10, -3 }, { 23733, 10, -4 }, { 14793, 10, -4 }, { 23975, 10, -4 }, { 31962, 10, -4 }, { 1639, 10, -3 }, { 5605, 10, -4 }, { 4953, 10, -4 }, { 20508, 10, -4 }, { -41706, 10, -4 }, { -38255, 10, -4 }, { -28264, 10, -4 }, { -36306, 10, -4 }, { -40387, 10, -4 }, { -25843, 10, -4 }, { -37233, 10, -4 }, { -27871, 10, -4 }, { -22584, 10, -4 }, { -35623, 10, -4 }, { -20008, 10, -4 }, { -26738, 10, -4 } }, z { { -7496, 10, -4 }, { 5393, 10, -4 }, { 5331, 10, -4 }, { -1532, 10, -4 }, { -3075, 10, -4 }, { 3718, 10, -4 }, { -2553, 10, -4 }, { -1346, 10, -4 }, { -2372, 10, -4 }, { -3044, 10, -4 }, { -24611, 10, -4 }, { -8852, 10, -4 }, { 23657, 10, -4 }, { -3043, 10, -4 }, { 5143, 10, -4 }, { 23376, 10, -4 }, { -15949, 10, -4 }, { 14329, 10, -4 }, { 11638, 10, -4 }, { -18712, 10, -4 }, { -24563, 10, -4 }, { -31813, 10, -4 }, { -28043, 10, -4 }, { -16049, 10, -4 }, { 848, 10, -4 }, { -12165, 10, -4 }, { 24974, 10, -4 }, { 29086, 10, -4 }, { 28088, 10, -4 }, { -1688, 10, -4 }, { 1153, 10, -4 }, { -13776, 10, -4 }, { -5145, 10, -4 }, { 10142, 10, -4 }, { 103, 10, -2 }, { 24168, 10, -4 }, { 28634, 10, -4 }, { 28392, 10, -4 }, { -16178, 10, -4 }, { -15135, 10, -4 }, { -25429, 10, -4 }, { 15634, 10, -4 }, { 14125, 10, -4 }, { 22999, 10, -4 }, { 1104, 10, -3 }, { 11918, 10, -4 }, { 21006, 10, -4 }, { -19287, 10, -4 }, { -27574, 10, -4 }, { -18903, 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 "00002AA100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { -1191, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10064457 181 18059315230235028937", "10366900 7 17900838045689710547", "10382601 240 18408893949086305624", "104564 63 18050843626365861940", "11370993 70 18270673276742952017", "12156800 1 13853290943247105303", "12596599 1 17702381745879054295", "12633257 1 18129666292185159938", "13140716 1 18337107990249829040", "14142880 1 18124857208640112276", "14178342 30 18125172764256163553", "14251745 187 18046912576033893001", "16945 1 18409177614079735256", "20600515 1 17750786847633327838", "20691752 17 18113896040015981515", "20905425 154 18271524320465548422", "2334 1 17978795936686172316", "23557571 272 17342387615639924647", "238 59 17906986522938367221", "2748010 2 18264210214361505813", "2818148 4 17470784112481200199", "35225 105 17845354699960587817", "3524813 1 17977676311631486735", "568465 68 17766267683520662744", "81228 2 18338794636597197859", "9925002 15 16473455812876236118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47331, 10, -2 }, { 548, 10, -2 }, { 498, 10, -2 }, { 205, 10, -2 }, { 1, 10, -1 }, { 77, 10, -2 }, { -17, 10, -2 }, { -131, 10, -2 }, { -155, 10, -2 }, { 25, 10, -2 }, { 134, 10, -2 }, { -19, 10, -2 }, { 16, 10, -2 }, { 85, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 833314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3081, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 0.76", "10 -0.59", "11 -0.08", "12 -0.08", "13 -0.08", "14 -0.08", "15 -0.08", "16 -0.08", "17 -0.08", "18 -0.08", "19 -0.08", "2 0.76", "20 -0.08", "3 0.76", "4 0.76", "5 0.76", "6 -0.59", "7 -0.59", "8 -0.59", "9 -0.59" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "0" } } }, count { heavy-atom 20, 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 } } }