PC-Compounds ::= { { id { id cid 69756496 }, 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, 48 }, element { cl, f, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 26, 24, 5, 14, 16, 23, 12, 13, 20, 21, 41, 18, 22, 20, 22, 10, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 16, 17, 39, 19, 18, 20, 19, 40, 24, 25, 42, 43, 44, 45, 26, 27, 46, 28, 28, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 44, 45, 46, 47, 48 }, conformers { { x { { -61303, 10, -4 }, { -35185, 10, -4 }, { 30285, 10, -4 }, { 43374, 10, -4 }, { 27577, 10, -4 }, { -19141, 10, -4 }, { 1663, 10, -4 }, { -19067, 10, -4 }, { 38704, 10, -4 }, { 30196, 10, -4 }, { 3566, 10, -3 }, { 31285, 10, -4 }, { 3654, 10, -3 }, { 23212, 10, -4 }, { 9324, 10, -4 }, { 29781, 10, -4 }, { 2026, 10, -4 }, { 8545, 10, -4 }, { 22451, 10, -4 }, { -11868, 10, -4 }, { -314, 10, -2 }, { -11766, 10, -4 }, { 49143, 10, -4 }, { -39313, 10, -4 }, { -35659, 10, -4 }, { -51486, 10, -4 }, { -47831, 10, -4 }, { -55745, 10, -4 }, { 49324, 10, -4 }, { 36901, 10, -4 }, { 33368, 10, -4 }, { 19715, 10, -4 }, { 25602, 10, -4 }, { 42687, 10, -4 }, { 24513, 10, -4 }, { 41478, 10, -4 }, { 46935, 10, -4 }, { 33724, 10, -4 }, { 4335, 10, -4 }, { 27767, 10, -4 }, { -15938, 10, -4 }, { -17252, 10, -4 }, { 60018, 10, -4 }, { 46493, 10, -4 }, { 45847, 10, -4 }, { -29616, 10, -4 }, { -51134, 10, -4 }, { -65203, 10, -4 } }, y { { -23399, 10, -4 }, { -11083, 10, -4 }, { -6302, 10, -4 }, { 17123, 10, -4 }, { -17539, 10, -4 }, { 3816, 10, -4 }, { 37919, 10, -4 }, { 26002, 10, -4 }, { -40714, 10, -4 }, { -4196, 10, -3 }, { -27673, 10, -4 }, { -29408, 10, -4 }, { -15672, 10, -4 }, { 4679, 10, -4 }, { 4121, 10, -4 }, { 16353, 10, -4 }, { 15312, 10, -4 }, { 27157, 10, -4 }, { 27439, 10, -4 }, { 15411, 10, -4 }, { -1453, 10, -4 }, { 36758, 10, -4 }, { 21705, 10, -4 }, { -8934, 10, -4 }, { 808, 10, -4 }, { -14156, 10, -4 }, { -4414, 10, -4 }, { -11897, 10, -4 }, { -40946, 10, -4 }, { -49261, 10, -4 }, { -50732, 10, -4 }, { -43592, 10, -4 }, { -28204, 10, -4 }, { -26387, 10, -4 }, { -30433, 10, -4 }, { -2853, 10, -3 }, { -14294, 10, -4 }, { -6791, 10, -4 }, { -5056, 10, -4 }, { 36493, 10, -4 }, { -261, 10, -4 }, { 4546, 10, -3 }, { 2171, 10, -3 }, { 15026, 10, -4 }, { 31907, 10, -4 }, { 6478, 10, -4 }, { -2683, 10, -4 }, { -15909, 10, -4 } }, z { { 14544, 10, -4 }, { 20798, 10, -4 }, { 10303, 10, -4 }, { 2806, 10, -4 }, { 1517, 10, -4 }, { 3859, 10, -4 }, { -6959, 10, -4 }, { -397, 10, -3 }, { -12024, 10, -4 }, { 593, 10, -4 }, { -19363, 10, -4 }, { 9266, 10, -4 }, { -9924, 10, -4 }, { 6023, 10, -4 }, { 5407, 10, -4 }, { 2291, 10, -4 }, { 1034, 10, -4 }, { -2761, 10, -4 }, { -2047, 10, -4 }, { 187, 10, -4 }, { -505, 10, -4 }, { -7336, 10, -4 }, { 15019, 10, -4 }, { 8212, 10, -4 }, { -13594, 10, -4 }, { 3839, 10, -4 }, { -17966, 10, -4 }, { -925, 10, -3 }, { -9283, 10, -4 }, { -18636, 10, -4 }, { 6343, 10, -4 }, { -2222, 10, -4 }, { -23724, 10, -4 }, { -27673, 10, -4 }, { 17827, 10, -4 }, { 13254, 10, -4 }, { -6659, 10, -4 }, { -15692, 10, -4 }, { 8413, 10, -4 }, { -494, 10, -3 }, { 12602, 10, -4 }, { -10728, 10, -4 }, { 13879, 10, -4 }, { 23276, 10, -4 }, { 17227, 10, -4 }, { -20624, 10, -4 }, { -28167, 10, -4 }, { -12801, 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 "0428665000000001" }, { 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 { 91784, 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 { 40769, 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 { "102385 1 18268147544585612312", "10906281 52 18114471170470930296", "10928967 22 18129387003379400287", "11421498 54 17917720136106563488", "114674 6 18408325505712009226", "11963148 33 18190168161145508010", "12107183 9 17984438347398688105", "12422481 6 17702673138288685663", "12596602 18 16987721375583351473", "12623949 98 18131083627045424238", "13140716 1 17907573984191297968", "13533116 47 18130790088149170115", "13583140 156 14979381842937726323", "1361 2 18339361984813674619", "13690498 29 18123482587435829766", "13785724 45 18339378378935399643", "13911987 19 18044949114602533324", "14068700 686 18409720790447753308", "14863182 85 18337676437909394228", "14866123 147 17978227154710618601", "15081414 286 18337676415964792809", "17492 89 18339918212609936446", "17909252 39 18411705344557962538", "19301679 30 18411422813235445177", "1979834 28 18340767173204803568", "20028762 73 17982449596629812566", "20286276 3 18267585702342966968", "20645477 70 18262234551143783457", "20775438 99 17687138107770858804", "20775530 9 18200312117487978110", "21033650 10 16298943130874781141", "21279426 13 18189323590644884765", "21285901 2 17968362516173640781", "21344244 181 17979383033542370780", "21703447 108 18338221670900855122", "221490 88 18339641119042874730", "2260408 40 18270419281436142857", "22849339 104 17546742447356690654", "23559900 14 18052240814035713384", "25222932 49 17823684463959502091", "255183 313 17910924119771810000", "345986 75 17775571918503017795", "3737641 26 18342463629383524436", "44062 13 17907861704018678582", "46194498 28 17459469042962677069", "5309563 4 18410016503172192623", "59025328 239 17841390935289526197", "59755656 215 18334850645781154912", "613672 6 18336529565482059651", "86090 222 18337120080535599986", "9709674 26 18337101246718910776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53916, 10, -2 }, { 123, 10, -1 }, { 54, 10, -1 }, { 151, 10, -2 }, { 1287, 10, -2 }, { 118, 10, -2 }, { -8, 10, -2 }, { 989, 10, -2 }, { 117, 10, -2 }, { -661, 10, -2 }, { -11, 10, -1 }, { 63, 10, -2 }, { 83, 10, -2 }, { 29, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1162521, 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 { 2971, 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, 28, 45, 59, 107, 145, 126, 103, 93, 25, 49, 74, 80, 147, 70, 29, 55, 119, 95, 76, 102, 129, 90, 58, 121, 98, 35, 88, 137, 142, 17, 60, 109, 23, 19, 155, 10, 34, 51, 123, 79, 36, 148, 131, 4, 99, 22, 38, 18, 64, 141, 5, 104, 152, 85, 43, 41, 46, 53, 106, 47, 146, 135, 122, 48, 118, 112, 140, 27, 100, 61, 94, 114, 67, 84, 52, 12, 124, 138, 56, 125, 127, 21, 134, 15, 150, 33, 96, 20, 42, 153, 120, 14, 31, 151, 77, 136, 71, 139, 113, 3, 13, 40, 63, 68, 132, 65, 117, 144, 66, 115, 9, 32, 8, 86, 111, 50, 108, 78, 91, 30, 44, 149, 89, 143, 26, 154, 130, 2, 83, 54, 87, 128, 110, 69, 11, 82, 72, 92, 116, 97, 73, 101, 105, 57, 16, 133, 62, 7, 24, 39, 81, 75, 6, 37 } } } } }, 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 { "31", "1 -0.18", "12 0.27", "13 0.27", "14 0.08", "15 -0.15", "16 0.08", "18 0.31", "19 -0.15", "2 -0.19", "20 0.41", "21 0.1", "22 0.47", "23 0.28", "24 0.19", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "3 0.02", "39 0.15", "4 -0.36", "40 0.15", "41 0.4", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.64", "6 -0.6", "7 -0.62", "8 -0.62" } }, { 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 { 62, 10, -1 } }, { 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 4 acceptor", "1 6 donor", "3 6 8 20 cation", "3 7 8 22 cation", "6 14 15 16 17 18 19 rings", "6 21 24 25 26 27 28 rings", "6 5 9 10 11 12 13 rings", "6 7 8 17 18 20 22 rings" } } }, count { heavy-atom 28, 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 } } }