PC-Compounds ::= { { id { id cid 73834371 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13 }, aid2 { 8, 9, 11, 13, 11, 12, 25, 12, 7, 8, 15, 16, 9, 11, 14, 10, 17, 18, 19, 12, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 11, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 17, 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 }, conformers { { x { { -8947, 10, -4 }, { 35956, 10, -4 }, { 26807, 10, -4 }, { -43512, 10, -4 }, { -39487, 10, -4 }, { 1846, 10, -4 }, { 12939, 10, -4 }, { -11278, 10, -4 }, { 888, 10, -3 }, { -22196, 10, -4 }, { 25802, 10, -4 }, { -3576, 10, -3 }, { 48952, 10, -4 }, { 13532, 10, -4 }, { 2963, 10, -4 }, { 2216, 10, -4 }, { -13003, 10, -4 }, { 10788, 10, -4 }, { 14131, 10, -4 }, { -22832, 10, -4 }, { -19993, 10, -4 }, { 56118, 10, -4 }, { 51764, 10, -4 }, { 4914, 10, -3 }, { -52412, 10, -4 } }, y { { 15581, 10, -4 }, { 5348, 10, -4 }, { -15562, 10, -4 }, { -5789, 10, -4 }, { 5439, 10, -4 }, { -714, 10, -3 }, { 2932, 10, -4 }, { -38, 10, -4 }, { 13413, 10, -4 }, { -8619, 10, -4 }, { -3731, 10, -4 }, { -2096, 10, -4 }, { 263, 10, -4 }, { 6885, 10, -4 }, { -13886, 10, -4 }, { -126, 10, -2 }, { 2024, 10, -4 }, { 10134, 10, -4 }, { 22879, 10, -4 }, { -1826, 10, -3 }, { -10705, 10, -4 }, { 8473, 10, -4 }, { -761, 10, -3 }, { -3502, 10, -4 }, { -1682, 10, -4 } }, z { { 364, 10, -3 }, { -1299, 10, -4 }, { 2262, 10, -4 }, { 10344, 10, -4 }, { -9042, 10, -4 }, { -4236, 10, -4 }, { -4217, 10, -4 }, { -5255, 10, -4 }, { 5971, 10, -4 }, { 825, 10, -4 }, { -689, 10, -4 }, { -176, 10, -4 }, { 1871, 10, -4 }, { -1443, 10, -3 }, { -11932, 10, -4 }, { 4488, 10, -4 }, { -15873, 10, -4 }, { 16247, 10, -4 }, { 4391, 10, -4 }, { -4358, 10, -4 }, { 11376, 10, -4 }, { 101, 10, -3 }, { -5189, 10, -4 }, { 12143, 10, -4 }, { 9947, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04669F8300000002" }, { 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 { 197941, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35578, 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 { "10130415 120 18343585157150777457", "10219947 1 17918275350412037567", "10465860 250 18335134297641679033", "11062470 55 18186800283571151558", "11401426 45 18131626790231919605", "12251169 10 18131073761737276531", "124424 183 18409726275098819549", "12500047 106 18187075174690298303", "12815109 37 18342454841806557865", "12932764 1 16701441395651957126", "14123238 8 16877944957623655582", "14144814 61 18272092673387269915", "14252887 29 18060149729817512278", "14993402 34 17560794450767268901", "15375462 189 18411132554412628866", "17834072 33 15194992916607498296", "18175812 5 11527945660200190139", "18342897 14 18272655640678880969", "200 152 18409727357166885888", "20201158 50 18410856559682208475", "20279233 1 18186242826833734315", "20281407 28 18411135844272902097", "20645477 70 18339071580103908215", "20671657 1 17914050064919227009", "22485316 2 18333446543077190251", "23402539 116 18059566988332868941", "26918003 58 18186799183991049554", "3312278 4 18408887351536737459", "53655031 270 18343303665009937336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24293, 10, -2 }, { 839, 10, -2 }, { 13, 10, -1 }, { 8, 10, -1 }, { 12, 10, -1 }, { 27, 10, -2 }, { 2, 10, -2 }, { -133, 10, -2 }, { 67, 10, -2 }, { 13, 10, -2 }, { 18, 10, -2 }, { -47, 10, -2 }, { 3, 10, -2 }, { 18, 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 { 469253, 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 { 149, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 91, 37, 94, 60, 59, 13, 52, 93, 56, 39, 76, 27, 71, 80, 5, 33, 40, 92, 18, 31, 81, 25, 30, 24, 55, 42, 32, 23, 82, 57, 61, 4, 54, 69, 53, 16, 70, 38, 35, 88, 58, 73, 26, 78, 43, 45, 77, 89, 15, 44, 41, 83, 87, 7, 72, 21, 28, 50, 64, 3, 90, 84, 29, 51, 34, 86, 48, 68, 85, 9, 67, 8, 75, 36, 62, 12, 19, 10, 49, 47, 22, 20, 1, 95, 74, 11, 79, 63, 6, 46, 65, 66, 17, 14 } } } } }, 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 { "16", "1 -0.46", "10 0.06", "11 0.66", "12 0.66", "13 0.28", "15 0.45", "16 0.45", "2 -0.43", "25 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.91", "7 0.56", "8 0.73", "9 0.23" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 4 5 12 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }