PC-Compounds ::= { { id { id cid 60794198 }, 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, s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 7, 11, 11, 13, 12, 34, 12, 11, 14, 7, 8, 22, 23, 12, 24, 9, 10, 15, 25, 16, 26, 14, 17, 18, 19, 27, 19, 28, 20, 29, 21, 30, 31, 21, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 12, below 24, parity any, type tetrahedral } }, 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 { { -759, 10, -4 }, { -30591, 10, -4 }, { 31739, 10, -4 }, { 27593, 10, -4 }, { -13546, 10, -4 }, { 16912, 10, -4 }, { 12923, 10, -4 }, { 23873, 10, -4 }, { 37753, 10, -4 }, { 16412, 10, -4 }, { -14751, 10, -4 }, { 24554, 10, -4 }, { -36694, 10, -4 }, { -26049, 10, -4 }, { 44174, 10, -4 }, { 22832, 10, -4 }, { -49947, 10, -4 }, { -28793, 10, -4 }, { 36714, 10, -4 }, { -52388, 10, -4 }, { -41962, 10, -4 }, { 23465, 10, -4 }, { 8195, 10, -4 }, { 9605, 10, -4 }, { 4369, 10, -3 }, { 5597, 10, -4 }, { 54983, 10, -4 }, { 17023, 10, -4 }, { -58136, 10, -4 }, { -20721, 10, -4 }, { 41712, 10, -4 }, { -62574, 10, -4 }, { -44051, 10, -4 }, { 39363, 10, -4 } }, y { { -25692, 10, -4 }, { -20668, 10, -4 }, { -17476, 10, -4 }, { -34246, 10, -4 }, { -2797, 10, -4 }, { -5794, 10, -4 }, { -14732, 10, -4 }, { 6895, 10, -4 }, { 7125, 10, -4 }, { 18374, 10, -4 }, { -15273, 10, -4 }, { -23376, 10, -4 }, { -5036, 10, -4 }, { 3208, 10, -4 }, { 18836, 10, -4 }, { 30084, 10, -4 }, { -399, 10, -4 }, { 16558, 10, -4 }, { 30316, 10, -4 }, { 12853, 10, -4 }, { 21239, 10, -4 }, { -11229, 10, -4 }, { -2807, 10, -4 }, { -8907, 10, -4 }, { -1736, 10, -4 }, { 18338, 10, -4 }, { 19018, 10, -4 }, { 39022, 10, -4 }, { -689, 10, -3 }, { 23195, 10, -4 }, { 39435, 10, -4 }, { 1664, 10, -3 }, { 31517, 10, -4 }, { -22994, 10, -4 } }, z { { 3744, 10, -4 }, { 5841, 10, -4 }, { -15687, 10, -4 }, { -1022, 10, -4 }, { -1599, 10, -4 }, { 106, 10, -2 }, { -1206, 10, -4 }, { 6236, 10, -4 }, { 488, 10, -3 }, { 3568, 10, -4 }, { 2301, 10, -4 }, { -577, 10, -3 }, { 188, 10, -3 }, { -189, 10, -3 }, { 854, 10, -4 }, { -458, 10, -4 }, { 2094, 10, -4 }, { -5573, 10, -4 }, { -1814, 10, -4 }, { -1595, 10, -4 }, { -5383, 10, -4 }, { 17548, 10, -4 }, { 16575, 10, -4 }, { -9882, 10, -4 }, { 6959, 10, -4 }, { 459, 10, -3 }, { -196, 10, -4 }, { -2536, 10, -4 }, { 504, 10, -3 }, { -8544, 10, -4 }, { -4947, 10, -4 }, { -1498, 10, -4 }, { -822, 10, -3 }, { -18454, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039FA55600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 441953, 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 { 35653, 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 18191866932052469593", "10871710 139 17691967480841339711", "1100329 8 16391548144925183891", "11370993 70 18337949099027657265", "12173636 292 17907290306170105820", "12403259 415 18115870707650513509", "12422481 6 18191839333204698888", "12617007 42 17986959540108547694", "12633257 1 18114723993604076336", "12769317 202 18341886415828083984", "13402501 40 18408321094622262340", "138480 1 18122341277027962394", "14508225 48 17768828472289048582", "15163728 17 18044393827207709044", "15196674 1 18336262465301939928", "15806764 133 18196397873542262835", "17093844 170 18411980244071949472", "17834072 32 18337107981180132288", "21860390 5 18271523113621572980", "21864079 5 18408597067940642923", "23227448 37 18411133671515478607", "23558518 356 18115026449501783275", "23559900 14 18340484461214473955", "3298306 158 18342461499259113444", "4280585 95 18053669075609263710", "474 4 18410568479451757777", "5081480 168 17842313339176119094", "5104073 3 18261398806743412603", "5265222 85 17977678829295491932", "5281201 14 18340488868072004607", "59755656 215 18410858750611577316", "633830 44 18339634526479176191", "7808743 9 18120090834508527208", "9709674 26 18409729569333733619", "9981440 41 18193269913184681130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42315, 10, -2 }, { 1021, 10, -2 }, { 397, 10, -2 }, { 87, 10, -2 }, { 605, 10, -2 }, { 63, 10, -2 }, { -8, 10, -2 }, { -601, 10, -2 }, { -38, 10, -2 }, { -307, 10, -2 }, { -47, 10, -2 }, { -35, 10, -2 }, { 24, 10, -2 }, { 124, 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 { 888938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 67, 45, 32, 84, 38, 86, 53, 49, 11, 87, 60, 77, 5, 44, 2, 50, 35, 64, 76, 79, 20, 39, 63, 85, 78, 83, 51, 30, 96, 25, 58, 19, 80, 69, 91, 66, 81, 94, 56, 61, 71, 62, 97, 17, 54, 48, 47, 52, 40, 75, 93, 29, 89, 42, 4, 74, 92, 10, 70, 9, 43, 31, 68, 90, 41, 73, 65, 55, 21, 88, 6, 26, 46, 82, 33, 22, 13, 8, 15, 98, 57, 3, 18, 95, 24, 14, 28, 34, 16, 23, 7, 37, 12, 59, 27, 72, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.29", "10 -0.15", "11 0.43", "12 0.66", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 -0.57", "6 0.14", "7 0.29", "8 -0.14", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 12 anion", "5 2 5 11 13 14 rings", "6 13 14 17 18 20 21 rings", "6 8 9 10 15 16 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }