PC-Compounds ::= { { id { id cid 70541828 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, o, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 19, 25, 28, 26, 29, 27, 30, 11, 12, 13, 14, 15, 17, 16, 18, 19, 10, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 39, 40, 16, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 20, 21, 51, 22, 52, 23, 24, 26, 53, 25, 54, 27, 27, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, 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, 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 20, ltop 19, lbottom 51, right 21, rtop 22, rbottom 52, parity any, 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, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -10035, 10, -4 }, { -26321, 10, -4 }, { 4352, 10, -3 }, { 24451, 10, -4 }, { 46283, 10, -4 }, { -5643, 10, -4 }, { -35821, 10, -4 }, { -37672, 10, -4 }, { 276, 10, -3 }, { 1416, 10, -3 }, { -963, 10, -3 }, { 8738, 10, -4 }, { -13951, 10, -4 }, { -286, 10, -2 }, { -35945, 10, -4 }, { -37803, 10, -4 }, { -49586, 10, -4 }, { -5059, 10, -3 }, { -26263, 10, -4 }, { -13378, 10, -4 }, { -3444, 10, -4 }, { 958, 10, -3 }, { 10935, 10, -4 }, { 20553, 10, -4 }, { 32882, 10, -4 }, { 23262, 10, -4 }, { 34235, 10, -4 }, { 51704, 10, -4 }, { 12749, 10, -4 }, { 48872, 10, -4 }, { 294, 10, -3 }, { 3241, 10, -4 }, { 15864, 10, -4 }, { 2355, 10, -3 }, { -1239, 10, -3 }, { -18078, 10, -4 }, { 10457, 10, -4 }, { 12917, 10, -4 }, { -30248, 10, -4 }, { -31779, 10, -4 }, { -26448, 10, -4 }, { -43636, 10, -4 }, { -29925, 10, -4 }, { -47275, 10, -4 }, { -55292, 10, -4 }, { -49556, 10, -4 }, { -54968, 10, -4 }, { -54689, 10, -4 }, { -49641, 10, -4 }, { -57395, 10, -4 }, { -12735, 10, -4 }, { -4812, 10, -4 }, { 2194, 10, -4 }, { 19604, 10, -4 }, { 59778, 10, -4 }, { 56107, 10, -4 }, { 45873, 10, -4 }, { 15614, 10, -4 }, { 4965, 10, -4 }, { 9165, 10, -4 }, { 58829, 10, -4 }, { 48688, 10, -4 }, { 41541, 10, -4 } }, y { { 15158, 10, -4 }, { -38566, 10, -4 }, { -10578, 10, -4 }, { -1013, 10, -4 }, { -987, 10, -4 }, { 27305, 10, -4 }, { 14105, 10, -4 }, { -21648, 10, -4 }, { 36131, 10, -4 }, { 34992, 10, -4 }, { 35574, 10, -4 }, { 25056, 10, -4 }, { 22072, 10, -4 }, { 25287, 10, -4 }, { 2689, 10, -4 }, { -10309, 10, -4 }, { 17903, 10, -4 }, { -25576, 10, -4 }, { -2904, 10, -3 }, { -24406, 10, -4 }, { -20389, 10, -4 }, { -15317, 10, -4 }, { -10498, 10, -4 }, { -15325, 10, -4 }, { -10515, 10, -4 }, { -5687, 10, -4 }, { -5695, 10, -4 }, { -22261, 10, -4 }, { -1359, 10, -4 }, { 12899, 10, -4 }, { 27513, 10, -4 }, { 45246, 10, -4 }, { 4471, 10, -3 }, { 31689, 10, -4 }, { 4546, 10, -3 }, { 31238, 10, -4 }, { 14769, 10, -4 }, { 26361, 10, -4 }, { 34476, 10, -4 }, { 27186, 10, -4 }, { 1967, 10, -4 }, { 3896, 10, -4 }, { -11304, 10, -4 }, { -10461, 10, -4 }, { 21074, 10, -4 }, { 2618, 10, -3 }, { 9709, 10, -4 }, { -1714, 10, -3 }, { -34154, 10, -4 }, { -28213, 10, -4 }, { -24599, 10, -4 }, { -20688, 10, -4 }, { -10367, 10, -4 }, { -19058, 10, -4 }, { -20752, 10, -4 }, { -23932, 10, -4 }, { -31009, 10, -4 }, { 2477, 10, -4 }, { 5303, 10, -4 }, { -11592, 10, -4 }, { 15113, 10, -4 }, { 15397, 10, -4 }, { 18979, 10, -4 } }, z { { -13824, 10, -4 }, { 13461, 10, -4 }, { 15819, 10, -4 }, { -27057, 10, -4 }, { -10019, 10, -4 }, { 5331, 10, -4 }, { -8534, 10, -4 }, { 1843, 10, -4 }, { 25505, 10, -4 }, { 15464, 10, -4 }, { 16679, 10, -4 }, { 5305, 10, -4 }, { -4409, 10, -4 }, { -2869, 10, -4 }, { 697, 10, -4 }, { -6993, 10, -4 }, { -11942, 10, -4 }, { 7598, 10, -4 }, { 5651, 10, -4 }, { -293, 10, -4 }, { 7776, 10, -4 }, { 3112, 10, -4 }, { -9908, 10, -4 }, { 11721, 10, -4 }, { 7311, 10, -4 }, { -14318, 10, -4 }, { -5708, 10, -4 }, { 15876, 10, -4 }, { -35205, 10, -4 }, { -8073, 10, -4 }, { 32287, 10, -4 }, { 31522, 10, -4 }, { 10677, 10, -4 }, { 19988, 10, -4 }, { 12864, 10, -4 }, { 22079, 10, -4 }, { 8589, 10, -4 }, { -4718, 10, -4 }, { -8637, 10, -4 }, { 7395, 10, -4 }, { 6152, 10, -4 }, { 8441, 10, -4 }, { -14526, 10, -4 }, { -12497, 10, -4 }, { -3135, 10, -4 }, { -19128, 10, -4 }, { -16803, 10, -4 }, { 13221, 10, -4 }, { 14301, 10, -4 }, { -552, 10, -4 }, { -11099, 10, -4 }, { 18563, 10, -4 }, { -16289, 10, -4 }, { 21895, 10, -4 }, { 23092, 10, -4 }, { 5995, 10, -4 }, { 18923, 10, -4 }, { -45055, 10, -4 }, { -31415, 10, -4 }, { -36763, 10, -4 }, { -12011, 10, -4 }, { 2582, 10, -4 }, { -1347, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043462040000000A" }, { 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 { 1089039, 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 { 40608, 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 { "10675989 125 17257359748902859477", "1100329 8 18339353081303778441", "11578080 2 17606648517893782364", "12104220 1 18049140196051984146", "12788726 201 18129381492914837857", "13009979 54 17967537856667375046", "13402501 40 18196376050697069065", "14117953 113 17753883914026834901", "144659 178 18051130294575731802", "14787075 74 18341604884974769597", "15420108 30 17038655874078611946", "17818456 19 18192702354905846506", "20600515 1 18268148669260057989", "20642791 105 18114173095840739567", "20715895 44 17536301549907288149", "20764821 26 18410852179053034849", "20905425 154 18123756619091557213", "23557571 272 18341908367564299958", "23559900 14 18340494340198483030", "238918 7 17549806124733058105", "3493558 16 18050277073289080738", "392239 28 18270103614034936544", "469060 322 17026604465912036553", "5171179 24 18056181695558541449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5731, 10, -1 }, { 943, 10, -2 }, { 501, 10, -2 }, { 23, 10, -1 }, { 82, 10, -2 }, { 253, 10, -2 }, { -131, 10, -2 }, { -448, 10, -2 }, { -19, 10, -2 }, { -345, 10, -2 }, { 37, 10, -1 }, { 175, 10, -2 }, { 62, 10, -2 }, { 77, 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 { 1172453, 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 { 3349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 67, 130, 99, 86, 79, 110, 134, 120, 32, 88, 11, 13, 39, 17, 101, 75, 70, 26, 66, 102, 92, 40, 34, 104, 94, 49, 135, 98, 31, 95, 133, 29, 93, 106, 5, 8, 9, 12, 109, 108, 77, 35, 56, 103, 64, 54, 58, 100, 81, 71, 4, 96, 18, 69, 128, 14, 44, 114, 85, 15, 83, 30, 42, 123, 50, 115, 1, 16, 111, 76, 129, 84, 116, 36, 3, 90, 24, 45, 23, 52, 37, 19, 125, 60, 68, 65, 59, 51, 126, 82, 7, 41, 38, 25, 74, 48, 131, 21, 122, 27, 117, 2, 57, 80, 43, 72, 112, 127, 73, 63, 107, 46, 89, 28, 62, 97, 6, 22, 121, 61, 124, 105, 91, 119, 33, 118, 55, 87, 47, 132, 53, 113, 78, 20 } } } } }, 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 { "32", "1 -0.57", "11 0.3", "12 0.3", "13 0.57", "14 0.33", "15 0.27", "16 0.3", "17 0.27", "18 0.3", "19 0.62", "2 -0.57", "20 -0.14", "21 -0.18", "22 0.03", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.81", "8 -0.66" } }, { 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 { 13, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "5 6 9 10 11 12 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }