PC-Compounds ::= { { id { id cid 5282820 }, 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 { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 50, 11, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 15, 35, 13, 14, 36, 37, 17, 38, 39, 16, 40, 41, 18, 42, 19, 43, 44, 45, 46, 20, 47, 20, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 35, right 15, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 16, ltop 14, lbottom 43, right 19, rtop 48, rbottom 20, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 47, right 20, rtop 49, rbottom 19, parity opposite, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -103973, 10, -4 }, { -92067, 10, -4 }, { -41845, 10, -4 }, { -29636, 10, -4 }, { -55202, 10, -4 }, { -16388, 10, -4 }, { -67172, 10, -4 }, { -4352, 10, -4 }, { -80448, 10, -4 }, { 8568, 10, -4 }, { -92434, 10, -4 }, { 90606, 10, -4 }, { 89618, 10, -4 }, { 78564, 10, -4 }, { 19335, 10, -4 }, { 65652, 10, -4 }, { 102077, 10, -4 }, { 31731, 10, -4 }, { 54879, 10, -4 }, { 42485, 10, -4 }, { -42412, 10, -4 }, { -40352, 10, -4 }, { -28988, 10, -4 }, { -31167, 10, -4 }, { -54775, 10, -4 }, { -56665, 10, -4 }, { -14877, 10, -4 }, { -17019, 10, -4 }, { -67545, 10, -4 }, { -65767, 10, -4 }, { -371, 10, -3 }, { -5963, 10, -4 }, { -80237, 10, -4 }, { -81885, 10, -4 }, { 8967, 10, -4 }, { 91691, 10, -4 }, { 99672, 10, -4 }, { 88293, 10, -4 }, { 80903, 10, -4 }, { 7793, 10, -3 }, { 80245, 10, -4 }, { 18897, 10, -4 }, { 65264, 10, -4 }, { 111002, 10, -4 }, { 103531, 10, -4 }, { 101178, 10, -4 }, { 32105, 10, -4 }, { 55316, 10, -4 }, { 42114, 10, -4 }, { -111779, 10, -4 } }, y { { 23, 10, -3 }, { -15542, 10, -4 }, { 713, 10, -4 }, { 9395, 10, -4 }, { 6338, 10, -4 }, { 376, 10, -3 }, { -2498, 10, -4 }, { 12564, 10, -4 }, { 3282, 10, -4 }, { 7357, 10, -4 }, { -5114, 10, -4 }, { -7442, 10, -4 }, { 669, 10, -3 }, { -16229, 10, -4 }, { 4549, 10, -4 }, { -11021, 10, -4 }, { 14841, 10, -4 }, { -431, 10, -4 }, { -8211, 10, -4 }, { -3232, 10, -4 }, { -62, 10, -3 }, { -927, 10, -3 }, { 1064, 10, -3 }, { 19405, 10, -4 }, { 7462, 10, -4 }, { 16368, 10, -4 }, { -6295, 10, -4 }, { 2627, 10, -4 }, { -3704, 10, -4 }, { -12536, 10, -4 }, { 13578, 10, -4 }, { 22649, 10, -4 }, { 4076, 10, -4 }, { 13285, 10, -4 }, { 6015, 10, -4 }, { -6865, 10, -4 }, { -12302, 10, -4 }, { 6161, 10, -4 }, { 11915, 10, -4 }, { -1732, 10, -3 }, { -26276, 10, -4 }, { 5988, 10, -4 }, { -9678, 10, -4 }, { 10152, 10, -4 }, { 15811, 10, -4 }, { 24897, 10, -4 }, { -1888, 10, -4 }, { -9646, 10, -4 }, { -1775, 10, -4 }, { -5228, 10, -4 } }, z { { -5147, 10, -4 }, { 6029, 10, -4 }, { 2023, 10, -4 }, { -1241, 10, -4 }, { -2982, 10, -4 }, { 3954, 10, -4 }, { 755, 10, -4 }, { 401, 10, -4 }, { -418, 10, -3 }, { 6025, 10, -4 }, { -353, 10, -4 }, { -3285, 10, -4 }, { 2513, 10, -4 }, { 243, 10, -4 }, { -1465, 10, -4 }, { -5397, 10, -4 }, { -596, 10, -4 }, { 4067, 10, -4 }, { 2086, 10, -4 }, { -345, 10, -3 }, { 129, 10, -2 }, { -2277, 10, -4 }, { -12121, 10, -4 }, { 2982, 10, -4 }, { -13884, 10, -4 }, { 1208, 10, -4 }, { -175, 10, -4 }, { 14852, 10, -4 }, { 11654, 10, -4 }, { -3445, 10, -4 }, { -10504, 10, -4 }, { 4404, 10, -4 }, { -15107, 10, -4 }, { 59, 10, -4 }, { 16813, 10, -4 }, { -14191, 10, -4 }, { 529, 10, -4 }, { 13382, 10, -4 }, { -1582, 10, -4 }, { 11139, 10, -4 }, { -3819, 10, -4 }, { -12231, 10, -4 }, { -16186, 10, -4 }, { 367, 10, -3 }, { -11402, 10, -4 }, { 3629, 10, -4 }, { 14841, 10, -4 }, { 12853, 10, -4 }, { -14224, 10, -4 }, { -2798, 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 "00509C0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45399, 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 { 25431, 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 { "106641 1 16415757522600067298", "10883706 142 10735875076374908825", "11315181 36 18272373053279533521", "11638347 137 15339122316603432582", "14251764 18 17203327793619233768", "14251764 46 17275386503879147236", "14251920 17 18410293649671019540", "14344974 52 14634880777180607093", "15510794 2 18260831526735014707", "155225 1 10809342235808936439", "15690457 1 18131911551133015815", "16120349 18 18335140917278604156", "16728433 110 18412824711566827529", "1754911 235 14779267519070112703", "1818759 1 18060421308983948791", "21150785 3 17095243605221129652", "21267235 1 18412825777029660921", "232437 2 18272651242294850647", "246663 6 18343303656778711815", "33684 2 12757150177561519428", "59682541 35 17775281668829278850", "636775 8 16515694377693019459", "67123 10 18410856560014400924", "8209 1 17894632539311514220", "9995097 26 18410855468718096391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 4309, 10, -2 }, { 131, 10, -2 }, { 72, 10, -2 }, { 1932, 10, -2 }, { 11, 10, -2 }, { 1, 10, -2 }, { 747, 10, -2 }, { -319, 10, -2 }, { -191, 10, -2 }, { 3, 10, -2 }, { 6, 10, -2 }, { 2, 10, -2 }, { 68, 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 { 745332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 15, 68, 9, 31, 7, 39, 50, 5, 69, 6, 23, 54, 55, 52, 22, 67, 63, 35, 49, 14, 56, 32, 10, 60, 64, 26, 48, 47, 41, 17, 30, 33, 40, 3, 27, 71, 51, 53, 12, 19, 38, 20, 18, 37, 8, 59, 43, 4, 11, 2, 72, 28, 42, 45, 57, 44, 46, 58, 13, 34, 21, 29, 66, 16, 65, 62, 24, 61, 25, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.65", "10 -0.29", "11 0.66", "14 0.14", "15 -0.15", "16 -0.29", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "35 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.5", "8 0.14", "9 0.06" } }, { 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 { 13, 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 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 11 anion", "4 12 13 14 16 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }