PC-Compounds ::= { { id { id cid 54749028 }, 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 }, element { o, o, o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 39, 11, 15, 26, 43, 26, 7, 9, 11, 8, 14, 12, 16, 13, 27, 28, 11, 12, 15, 21, 22, 18, 29, 17, 19, 30, 20, 31, 32, 19, 33, 34, 26, 35, 36, 23, 37, 24, 38, 25, 40, 25, 41, 42 }, order { single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -14338, 10, -4 }, { -7657, 10, -4 }, { -32999, 10, -4 }, { -65287, 10, -4 }, { -46046, 10, -4 }, { 11039, 10, -4 }, { 1644, 10, -3 }, { 77, 10, -2 }, { 20208, 10, -4 }, { -11862, 10, -4 }, { -2693, 10, -4 }, { -6851, 10, -4 }, { 25697, 10, -4 }, { 30317, 10, -4 }, { -26447, 10, -4 }, { 13051, 10, -4 }, { -32367, 10, -4 }, { 35452, 10, -4 }, { 26819, 10, -4 }, { -46821, 10, -4 }, { 3946, 10, -3 }, { 17031, 10, -4 }, { 44559, 10, -4 }, { 22129, 10, -4 }, { 35892, 10, -4 }, { -52426, 10, -4 }, { 14948, 10, -4 }, { 28041, 10, -4 }, { 37648, 10, -4 }, { 6735, 10, -4 }, { -31786, 10, -4 }, { -26224, 10, -4 }, { 46191, 10, -4 }, { 30762, 10, -4 }, { -53058, 10, -4 }, { -47395, 10, -4 }, { 46407, 10, -4 }, { 6291, 10, -4 }, { -10583, 10, -4 }, { 55279, 10, -4 }, { 15384, 10, -4 }, { 39862, 10, -4 }, { -68786, 10, -4 } }, y { { -30605, 10, -4 }, { 8439, 10, -4 }, { -17921, 10, -4 }, { 15047, 10, -4 }, { 26367, 10, -4 }, { -2452, 10, -4 }, { -13213, 10, -4 }, { -22422, 10, -4 }, { 7083, 10, -4 }, { -10681, 10, -4 }, { -742, 10, -4 }, { -20877, 10, -4 }, { 16909, 10, -4 }, { -14827, 10, -4 }, { -9033, 10, -4 }, { -33023, 10, -4 }, { 396, 10, -3 }, { -25385, 10, -4 }, { -34489, 10, -4 }, { 261, 10, -3 }, { 17754, 10, -4 }, { 25195, 10, -4 }, { 26887, 10, -4 }, { 34327, 10, -4 }, { 35173, 10, -4 }, { 15918, 10, -4 }, { 12806, 10, -4 }, { 1673, 10, -4 }, { -8439, 10, -4 }, { -4033, 10, -3 }, { 11316, 10, -4 }, { 7661, 10, -4 }, { -26529, 10, -4 }, { -42719, 10, -4 }, { -1212, 10, -4 }, { -4379, 10, -4 }, { 11587, 10, -4 }, { 2476, 10, -3 }, { -39289, 10, -4 }, { 2759, 10, -3 }, { 40795, 10, -4 }, { 42297, 10, -4 }, { 23737, 10, -4 } }, z { { -8026, 10, -4 }, { 18562, 10, -4 }, { 12501, 10, -4 }, { -11214, 10, -4 }, { -698, 10, -3 }, { 10228, 10, -4 }, { 2535, 10, -4 }, { -345, 10, -3 }, { 16456, 10, -4 }, { 5488, 10, -4 }, { 11994, 10, -4 }, { -1728, 10, -4 }, { 6521, 10, -4 }, { 801, 10, -4 }, { 7144, 10, -4 }, { -11023, 10, -4 }, { 1996, 10, -4 }, { -6732, 10, -4 }, { -12647, 10, -4 }, { -2641, 10, -4 }, { 4418, 10, -4 }, { -607, 10, -4 }, { -4812, 10, -4 }, { -9836, 10, -4 }, { -11939, 10, -4 }, { -7008, 10, -4 }, { 24205, 10, -4 }, { 219, 10, -2 }, { 5507, 10, -4 }, { -16007, 10, -4 }, { 10103, 10, -4 }, { -6305, 10, -4 }, { -7875, 10, -4 }, { -18533, 10, -4 }, { 5516, 10, -4 }, { -11057, 10, -4 }, { 10051, 10, -4 }, { 933, 10, -4 }, { -58, 10, -2 }, { -6405, 10, -4 }, { -15372, 10, -4 }, { -19112, 10, -4 }, { -14125, 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 "0343676400000001" }, { 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 { 77644, 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 { 45753, 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 { "10190108 129 17405728337581419555", "10930396 42 17978480094194517842", "11513181 2 18413386532054152933", "11578080 2 18261967313762230231", "12173636 292 17764585812913793396", "12403259 118 18044361945190853680", "12422481 6 18264749078818820232", "133893 2 18127158345001629050", "13583140 156 17967819318869934995", "13617811 41 17259610968647403279", "14117953 113 18340768149011588822", "14508225 48 17910407082491300726", "14790565 3 17334232606853473171", "15003188 100 18338226060768764981", "15082195 135 18268973432610104517", "15163728 17 18189068653406004220", "15210252 30 17975422308431227812", "15463212 79 17545036469683899016", "15475509 35 10807932695745135341", "15961568 22 17968092058199825981", "16752209 62 17624415677259741914", "167882 2 18411705391633778158", "16988056 13 18194394503000092588", "17492 54 18265916700080160870", "17980427 26 17822835555141645514", "19591789 44 17408252811835496402", "20715895 44 18410848850216048760", "21475661 188 18260264157170516127", "21860390 5 18270117911643337863", "22149856 69 18202284715644404627", "22907989 373 17617078648556720239", "23559900 14 18271803488786416995", "3298306 158 18269839864066573885", "46194498 28 18337948983706937045", "5081480 168 18124343543579019645", "59444896 2 13318890685367354018", "6287921 2 18338791222293279381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50074, 10, -2 }, { 985, 10, -2 }, { 502, 10, -2 }, { 135, 10, -2 }, { 148, 10, -1 }, { 34, 10, -2 }, { 24, 10, -2 }, { -871, 10, -2 }, { -333, 10, -2 }, { -474, 10, -2 }, { -27, 10, -1 }, { -6, 10, -2 }, { -12, 10, -2 }, { 111, 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 { 1087496, 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 { 2702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 44, 80, 113, 18, 106, 45, 103, 48, 111, 20, 28, 91, 92, 85, 38, 8, 50, 41, 101, 65, 29, 70, 58, 37, 99, 5, 46, 35, 51, 102, 52, 39, 21, 110, 56, 19, 108, 27, 54, 4, 62, 83, 105, 76, 78, 36, 84, 75, 87, 77, 14, 112, 96, 109, 88, 69, 47, 3, 89, 68, 86, 24, 107, 73, 13, 81, 59, 98, 49, 30, 22, 61, 63, 82, 9, 10, 16, 7, 97, 23, 66, 95, 2, 26, 71, 72, 31, 17, 6, 53, 43, 15, 42, 94, 67, 40, 55, 93, 60, 12, 33, 57, 79, 64, 25, 104, 90, 32, 100, 11, 74 } } } } }, 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 { "37", "1 -0.53", "10 0.03", "11 0.62", "12 0.05", "13 -0.14", "14 -0.15", "15 0.49", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.66", "29 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 -0.57", "6 -0.48", "7 0.12", "8 0.03", "9 0.44" } }, { 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 { 6, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 26 anion", "6 13 21 22 23 24 25 rings", "6 6 7 8 10 11 12 rings", "6 7 8 14 16 18 19 rings" } } }, count { heavy-atom 26, 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 7 } } }