PC-Compounds ::= { { id { id cid 54687266 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 12, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 7, 14, 8, 15, 10, 16, 11, 23, 14, 7, 8, 11, 9, 12, 10, 17, 12, 13, 18, 14, 19, 20, 21, 22, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { -10129, 10, -4 }, { 3042, 10, -4 }, { 35891, 10, -4 }, { -22561, 10, -4 }, { -32106, 10, -4 }, { -4419, 10, -4 }, { -546, 10, -4 }, { 575, 10, -3 }, { 12849, 10, -4 }, { 22775, 10, -4 }, { -18789, 10, -4 }, { 19231, 10, -4 }, { -27715, 10, -4 }, { -23747, 10, -4 }, { 1693, 10, -4 }, { 38781, 10, -4 }, { 14855, 10, -4 }, { 27004, 10, -4 }, { -38373, 10, -4 }, { -255, 10, -3 }, { 11528, 10, -4 }, { -4943, 10, -4 }, { -3228, 10, -3 }, { 49681, 10, -4 }, { 35112, 10, -4 }, { 35085, 10, -4 } }, y { { -19405, 10, -4 }, { 27234, 10, -4 }, { -6914, 10, -4 }, { 20387, 10, -4 }, { -25665, 10, -4 }, { 4287, 10, -4 }, { -9091, 10, -4 }, { 13899, 10, -4 }, { -13017, 10, -4 }, { -3318, 10, -4 }, { 7211, 10, -4 }, { 10114, 10, -4 }, { -2671, 10, -4 }, { -16768, 10, -4 }, { 34554, 10, -4 }, { -20839, 10, -4 }, { -23633, 10, -4 }, { 17699, 10, -4 }, { -623, 10, -4 }, { 44354, 10, -4 }, { 36015, 10, -4 }, { 29461, 10, -4 }, { 20795, 10, -4 }, { -21881, 10, -4 }, { -26465, 10, -4 }, { -24914, 10, -4 } }, z { { 901, 10, -4 }, { -3119, 10, -4 }, { -234, 10, -4 }, { -3004, 10, -4 }, { 2053, 10, -4 }, { -1315, 10, -4 }, { -117, 10, -4 }, { -2031, 10, -4 }, { 241, 10, -4 }, { -568, 10, -4 }, { -1605, 10, -4 }, { -168, 10, -3 }, { -469, 10, -4 }, { 953, 10, -4 }, { 9033, 10, -4 }, { 961, 10, -4 }, { 1176, 10, -4 }, { -2287, 10, -4 }, { -612, 10, -4 }, { 6684, 10, -4 }, { 13608, 10, -4 }, { 16096, 10, -4 }, { -2996, 10, -4 }, { 1067, 10, -4 }, { -769, 10, -3 }, { 10432, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342762200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 694901, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30472, 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 { "108231 29 18409731793789111578", "10967382 1 18410292484420787047", "11680986 33 18339911736068331313", "12032990 46 18410296908511863190", "12382932 28 18340203003496312176", "13027679 85 18411418397371150885", "13140716 1 18411699859573333442", "14614273 12 17467351123646593356", "15042514 8 18265055725871079291", "15475509 84 18126033622453701505", "16945 1 18123185976651105639", "17841504 4 18339080522283262211", "193761 8 18337953518707292885", "19591789 44 17115239061685805047", "20510252 161 18054783988625396088", "20559304 39 18193276527365328614", "20645477 70 17975966885058421407", "20871998 184 18272930488426303518", "21029758 11 18341038649666479741", "21501502 16 18337680826948894797", "2334 1 18410574032638749550", "23402539 116 18127397974196318645", "23419403 2 17394960695629079492", "23463225 33 18408606950623714614", "23557571 272 18341342110987032246", "23559900 14 18268705005902586506", "2748010 2 18412255155831840004", "3084891 72 18051404081080564255", "3091708 16 9208708404494830664", "3312278 4 18336547110328271338", "43471831 8 17401482044805620312", "458136 41 17542806642500822321", "54173680 148 18337955575959535442", "5493415 88 18410008879219470771", "58554843 112 17906455776696982507", "58807428 26 17041756492283679514", "7364860 26 18052821639321052800", "81228 2 18195255416551818304", "8809292 202 18336267829879538322", "9709674 26 18055069861881135694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29993, 10, -2 }, { 498, 10, -2 }, { 343, 10, -2 }, { 66, 10, -2 }, { 264, 10, -2 }, { 202, 10, -2 }, { 4, 10, -2 }, { -388, 10, -2 }, { 4, 10, -2 }, { -99, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 647713, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 0.08", "11 0.05", "12 -0.15", "13 -0.14", "14 0.71", "15 0.28", "16 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "23 0.45", "3 -0.36", "4 -0.53", "5 -0.57", "6 0.03", "7 0.08", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 1 6 7 11 13 14 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 16, 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 3 } } }