PC-Compounds ::= { { id { id cid 60396552 }, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, 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, 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, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 21, 24, 22, 25, 23, 26, 7, 8, 9, 10, 11, 15, 10, 27, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 13, 14, 37, 38, 39, 40, 41, 42, 43, 16, 17, 44, 18, 45, 19, 20, 22, 46, 21, 47, 23, 23, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 15, lbottom 44, right 17, rtop 45, rbottom 18, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 12229, 10, -4 }, { -58342, 10, -4 }, { -37824, 10, -4 }, { -60548, 10, -4 }, { 50441, 10, -4 }, { 25214, 10, -4 }, { 48525, 10, -4 }, { 3789, 10, -3 }, { 61102, 10, -4 }, { 37749, 10, -4 }, { 26691, 10, -4 }, { 75112, 10, -4 }, { 86299, 10, -4 }, { 76564, 10, -4 }, { 13183, 10, -4 }, { 662, 10, -4 }, { -10154, 10, -4 }, { -2335, 10, -3 }, { -24422, 10, -4 }, { -34771, 10, -4 }, { -47266, 10, -4 }, { -36916, 10, -4 }, { -48338, 10, -4 }, { -65124, 10, -4 }, { -39776, 10, -4 }, { -6483, 10, -3 }, { 45661, 10, -4 }, { 57759, 10, -4 }, { 3925, 10, -3 }, { 34818, 10, -4 }, { 60182, 10, -4 }, { 60242, 10, -4 }, { 40978, 10, -4 }, { 36136, 10, -4 }, { 17439, 10, -4 }, { 28861, 10, -4 }, { 76494, 10, -4 }, { 85561, 10, -4 }, { 9614, 10, -3 }, { 85757, 10, -4 }, { 69466, 10, -4 }, { 86611, 10, -4 }, { 74966, 10, -4 }, { 516, 10, -4 }, { -9617, 10, -4 }, { -15731, 10, -4 }, { -34051, 10, -4 }, { -73762, 10, -4 }, { -58538, 10, -4 }, { -68669, 10, -4 }, { -4038, 10, -3 }, { -49118, 10, -4 }, { -31342, 10, -4 }, { -74706, 10, -4 }, { -57924, 10, -4 }, { -65615, 10, -4 } }, y { { -28338, 10, -4 }, { -15382, 10, -4 }, { 26578, 10, -4 }, { 1178, 10, -3 }, { 3317, 10, -4 }, { -9052, 10, -4 }, { -11088, 10, -4 }, { 10522, 10, -4 }, { 8421, 10, -4 }, { -16509, 10, -4 }, { 5542, 10, -4 }, { 5592, 10, -4 }, { 10409, 10, -4 }, { 12257, 10, -4 }, { -16066, 10, -4 }, { -8247, 10, -4 }, { -13213, 10, -4 }, { -6665, 10, -4 }, { 7016, 10, -4 }, { -14151, 10, -4 }, { -7956, 10, -4 }, { 13211, 10, -4 }, { 5724, 10, -4 }, { -21298, 10, -4 }, { 30558, 10, -4 }, { 17037, 10, -4 }, { -1312, 10, -3 }, { -16624, 10, -4 }, { 21249, 10, -4 }, { 934, 10, -3 }, { 19327, 10, -4 }, { 441, 10, -3 }, { -15651, 10, -4 }, { -2715, 10, -3 }, { 10623, 10, -4 }, { 8065, 10, -4 }, { -5207, 10, -4 }, { 5527, 10, -4 }, { 8064, 10, -4 }, { 21234, 10, -4 }, { 8168, 10, -4 }, { 10596, 10, -4 }, { 23077, 10, -4 }, { 944, 10, -4 }, { -22686, 10, -4 }, { 1321, 10, -3 }, { -24828, 10, -4 }, { -26805, 10, -4 }, { -28305, 10, -4 }, { -13592, 10, -4 }, { 41471, 10, -4 }, { 26422, 10, -4 }, { 27338, 10, -4 }, { 21527, 10, -4 }, { 24777, 10, -4 }, { 9062, 10, -4 } }, z { { -4341, 10, -4 }, { 7129, 10, -4 }, { -3449, 10, -4 }, { 2168, 10, -4 }, { 739, 10, -4 }, { -5254, 10, -4 }, { 2893, 10, -4 }, { 3243, 10, -4 }, { 935, 10, -3 }, { -6471, 10, -4 }, { -5931, 10, -4 }, { 3662, 10, -4 }, { 12936, 10, -4 }, { -10045, 10, -4 }, { -4909, 10, -4 }, { -5335, 10, -4 }, { 804, 10, -4 }, { 117, 10, -3 }, { -133, 10, -3 }, { 4008, 10, -4 }, { 4346, 10, -4 }, { -993, 10, -4 }, { 1844, 10, -4 }, { -3937, 10, -4 }, { -17006, 10, -4 }, { 1471, 10, -3 }, { 133, 10, -2 }, { 892, 10, -4 }, { 1404, 10, -4 }, { 13722, 10, -4 }, { 10358, 10, -4 }, { 19539, 10, -4 }, { -16922, 10, -4 }, { -4456, 10, -4 }, { -313, 10, -3 }, { -16381, 10, -4 }, { 2373, 10, -4 }, { 22709, 10, -4 }, { 8744, 10, -4 }, { 14507, 10, -4 }, { -17307, 10, -4 }, { -14089, 10, -4 }, { -9418, 10, -4 }, { -11036, 10, -4 }, { 6127, 10, -4 }, { -3372, 10, -4 }, { 5967, 10, -4 }, { -113, 10, -4 }, { -9167, 10, -4 }, { -10855, 10, -4 }, { -17319, 10, -4 }, { -20933, 10, -4 }, { -23197, 10, -4 }, { 13348, 10, -4 }, { 18205, 10, -4 }, { 22166, 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 "0399940800000001" }, { 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 { 939434, 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 { "10 15 18260832583254797352", "10369192 42 17632863031616435327", "10411042 1 17905328782413373443", "10674148 151 18334009507434512786", "10835480 77 18343582906862110441", "11315181 36 17530966929747368195", "11646440 116 17703796959220302432", "11724838 91 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name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 69, 23, 27, 54, 35, 34, 37, 33, 64, 68, 60, 58, 44, 32, 72, 11, 52, 47, 70, 67, 30, 12, 56, 18, 66, 19, 45, 48, 6, 40, 10, 14, 26, 20, 51, 28, 21, 57, 65, 61, 5, 22, 63, 9, 2, 49, 31, 59, 13, 3, 55, 50, 25, 38, 62, 41, 16, 4, 53, 15, 71, 17, 29, 7, 42, 39, 24, 36, 8, 43 } } } } }, 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 { "27", "1 -0.57", "10 0.3", "11 0.3", "15 0.62", "16 -0.14", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.08", "24 0.28", "25 0.28", "26 0.28", "3 -0.36", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.81", "6 -0.66", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 92, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 12 13 14 hydrophobe", "6 18 19 20 21 22 23 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 26, 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 1 } } }