PC-Compounds ::= { { id { id cid 60411956 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 17, 20, 18, 21, 19, 22, 6, 11, 28, 7, 8, 23, 9, 24, 25, 10, 26, 27, 29, 30, 31, 32, 33, 34, 12, 14, 35, 14, 15, 16, 36, 18, 37, 17, 38, 19, 19, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { double, single, single, single, 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, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 35, right 14, rtop 36, rbottom 13, 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 }, conformers { { x { { -31206, 10, -4 }, { 29706, 10, -4 }, { 42659, 10, -4 }, { 49533, 10, -4 }, { -38186, 10, -4 }, { -52426, 10, -4 }, { -59217, 10, -4 }, { -58672, 10, -4 }, { -534, 10, -2 }, { -52336, 10, -4 }, { -28767, 10, -4 }, { -14859, 10, -4 }, { 9694, 10, -4 }, { -444, 10, -3 }, { 19651, 10, -4 }, { 13118, 10, -4 }, { 26498, 10, -4 }, { 33031, 10, -4 }, { 36455, 10, -4 }, { 30191, 10, -4 }, { 46203, 10, -4 }, { 56769, 10, -4 }, { -54131, 10, -4 }, { -69949, 10, -4 }, { -58216, 10, -4 }, { -6941, 10, -3 }, { -57657, 10, -4 }, { -35151, 10, -4 }, { -42963, 10, -4 }, { -59063, 10, -4 }, { -5392, 10, -3 }, { -41848, 10, -4 }, { -52866, 10, -4 }, { -57635, 10, -4 }, { -13701, 10, -4 }, { -6091, 10, -4 }, { 17092, 10, -4 }, { 5674, 10, -4 }, { 37722, 10, -4 }, { 20382, 10, -4 }, { 32954, 10, -4 }, { 37565, 10, -4 }, { 50077, 10, -4 }, { 54037, 10, -4 }, { 67001, 10, -4 }, { 57104, 10, -4 }, { 5225, 10, -3 } }, y { { -1662, 10, -3 }, { 2518, 10, -3 }, { -20494, 10, -4 }, { 59, 10, -2 }, { 2881, 10, -4 }, { 559, 10, -4 }, { 11585, 10, -4 }, { -226, 10, -4 }, { 1286, 10, -3 }, { -11, 10, -1 }, { -5985, 10, -4 }, { -1123, 10, -4 }, { -471, 10, -3 }, { -8474, 10, -4 }, { -14449, 10, -4 }, { 8592, 10, -4 }, { 12155, 10, -4 }, { -10887, 10, -4 }, { 2415, 10, -4 }, { 29353, 10, -4 }, { -2708, 10, -3 }, { 9571, 10, -4 }, { -9036, 10, -4 }, { 947, 10, -3 }, { 21262, 10, -4 }, { -2259, 10, -4 }, { 9425, 10, -4 }, { 11474, 10, -4 }, { 1614, 10, -3 }, { 20265, 10, -4 }, { 332, 10, -3 }, { -8775, 10, -4 }, { -20791, 10, -4 }, { -11681, 10, -4 }, { 8289, 10, -4 }, { -17996, 10, -4 }, { -24853, 10, -4 }, { 16494, 10, -4 }, { 23638, 10, -4 }, { 28183, 10, -4 }, { 39929, 10, -4 }, { -32368, 10, -4 }, { -19896, 10, -4 }, { -34378, 10, -4 }, { 12069, 10, -4 }, { 1238, 10, -4 }, { 18346, 10, -4 } }, z { { 8897, 10, -4 }, { -3095, 10, -4 }, { 3202, 10, -4 }, { -1619, 10, -4 }, { -1647, 10, -4 }, { -753, 10, -4 }, { 7524, 10, -4 }, { -14767, 10, -4 }, { 21548, 10, -4 }, { -23479, 10, -4 }, { 3295, 10, -4 }, { 1026, 10, -4 }, { 3393, 10, -4 }, { 5185, 10, -4 }, { 4138, 10, -4 }, { 963, 10, -4 }, { -722, 10, -4 }, { 2451, 10, -4 }, { 24, 10, -4 }, { -16725, 10, -4 }, { -8944, 10, -4 }, { 10105, 10, -4 }, { 4289, 10, -4 }, { 8311, 10, -4 }, { 2451, 10, -4 }, { -13864, 10, -4 }, { -19888, 10, -4 }, { -6141, 10, -4 }, { 21309, 10, -4 }, { 27288, 10, -4 }, { 26892, 10, -4 }, { -25666, 10, -4 }, { -18612, 10, -4 }, { -33035, 10, -4 }, { -4222, 10, -4 }, { 10172, 10, -4 }, { 6025, 10, -4 }, { 527, 10, -4 }, { -22242, 10, -4 }, { -21442, 10, -4 }, { -16973, 10, -4 }, { -13097, 10, -4 }, { -16237, 10, -4 }, { -6724, 10, -4 }, { 7169, 10, -4 }, { 17194, 10, -4 }, { 14835, 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 "0399D03400000001" }, { 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 { 767921, 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 { 40606, 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 { "10595046 47 17988636445722426077", "10763959 59 17967529043599978861", "10906281 52 18115318894610652496", "10912923 1 18059852853267367859", "11089746 13 18059571429366216576", "11135609 149 18048011018610808966", "11405975 8 18187369852222384675", "11545043 162 16080807806773943497", "12236239 1 17846495928542146363", "12403259 415 17240485797638151255", "12616971 3 18271812298470826297", "13167372 99 18271250400557922833", "13533116 47 17988641853076111738", "13675066 3 16805325509386887521", "14170010 4 18408040715194222680", "14341114 176 18336273353159878457", "15081414 286 18260835894970423452", "15183329 4 18342737382167390039", "17844677 252 18187651267481048309", "20645477 56 17530962506010154931", "20645477 70 18410292497411807498", "21033648 144 18261950847179240789", "21033648 29 17095233723187340117", "21033650 10 16844194314511921929", "21709351 56 18187924053185024934", "21792961 116 17604144814997846810", "220451 1 17346882251976399407", "221357 26 18261949661304225333", "22289505 5 18260545624169280716", "2303208 19 17240774956148116907", "23081809 10 17917426502130041603", "23402539 116 17917424294806631425", "23402655 69 18412545439633656266", "23559900 14 18407761443372497234", "29717793 49 18059855021724893791", "338550 245 17704065183806771511", "34797466 226 15769776901052267481", "5104073 3 18261395580579622627", "542803 24 18060137618220597851", "57724786 102 18187096074006766933", "633830 44 18114178674597172771", "8272917 22 18410580582796471198", "90127 26 17313103056021989893", "9971528 1 18411700959364516322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42429, 10, -2 }, { 1606, 10, -2 }, { 243, 10, -2 }, { 152, 10, -2 }, { 1365, 10, -2 }, { 33, 10, -2 }, { 46, 10, -2 }, { 114, 10, -2 }, { 86, 10, -2 }, { -361, 10, -2 }, { 75, 10, -2 }, { 235, 10, -2 }, { 33, 10, -2 }, { -193, 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 { 853945, 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 { 2507, 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, 81, 72, 80, 63, 59, 43, 36, 68, 22, 34, 52, 53, 89, 99, 91, 76, 16, 17, 54, 82, 84, 49, 6, 31, 75, 73, 78, 100, 62, 45, 41, 18, 35, 65, 85, 33, 28, 98, 12, 51, 27, 93, 83, 8, 10, 56, 15, 90, 67, 32, 50, 11, 3, 47, 71, 26, 88, 55, 30, 13, 9, 74, 70, 44, 20, 79, 48, 5, 14, 58, 25, 94, 7, 86, 38, 66, 96, 77, 4, 87, 60, 42, 19, 95, 97, 29, 64, 37, 57, 24, 46, 40, 21, 2, 61, 92, 23, 69, 39 } } } } }, 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 { "23", "1 -0.57", "11 0.62", "12 -0.14", "13 0.03", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.08", "2 -0.36", "20 0.28", "21 0.28", "22 0.28", "28 0.37", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.73", "6 0.3" } }, { 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 { 9, 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 { "8", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 9 hydrophobe", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }