PC-Compounds ::= { { id { id cid 57345510 }, 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 }, element { f, f, f, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 28, 28, 28, 6, 8, 10, 14, 21, 7, 12, 9, 13, 11, 29, 30, 10, 14, 31, 17, 18, 15, 32, 16, 33, 34, 16, 35, 36, 19, 37, 20, 38, 22, 39, 22, 40, 23, 24, 41, 26, 42, 27, 43, 26, 27, 28, 44, 45 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, 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, 44, 45 }, conformers { { x { { 75944, 10, -4 }, { 77564, 10, -4 }, { 74009, 10, -4 }, { -27439, 10, -4 }, { 14528, 10, -4 }, { -28175, 10, -4 }, { -15213, 10, -4 }, { -38619, 10, -4 }, { -6688, 10, -4 }, { -14494, 10, -4 }, { -47015, 10, -4 }, { -39211, 10, -4 }, { -13139, 10, -4 }, { 7506, 10, -4 }, { -36911, 10, -4 }, { -24085, 10, -4 }, { -60659, 10, -4 }, { -41136, 10, -4 }, { -68423, 10, -4 }, { -48898, 10, -4 }, { 28364, 10, -4 }, { -62542, 10, -4 }, { 37031, 10, -4 }, { 3343, 10, -3 }, { 5583, 10, -3 }, { 50764, 10, -4 }, { 47163, 10, -4 }, { 70517, 10, -4 }, { -4454, 10, -3 }, { -3473, 10, -3 }, { -11937, 10, -4 }, { -4923, 10, -3 }, { -3211, 10, -4 }, { 12563, 10, -4 }, { -45268, 10, -4 }, { -22545, 10, -4 }, { -65376, 10, -4 }, { -30552, 10, -4 }, { -79046, 10, -4 }, { -44325, 10, -4 }, { -68587, 10, -4 }, { 33176, 10, -4 }, { 26756, 10, -4 }, { 57344, 10, -4 }, { 51017, 10, -4 } }, y { { 16657, 10, -4 }, { -2145, 10, -4 }, { -2135, 10, -4 }, { -2221, 10, -4 }, { 4421, 10, -4 }, { -14142, 10, -4 }, { -17332, 10, -4 }, { 4745, 10, -4 }, { -6918, 10, -4 }, { 2224, 10, -4 }, { 1229, 10, -3 }, { -22263, 10, -4 }, { -29202, 10, -4 }, { -5666, 10, -4 }, { -33986, 10, -4 }, { -37422, 10, -4 }, { 9601, 10, -4 }, { 21955, 10, -4 }, { 1658, 10, -3 }, { 28934, 10, -4 }, { 4337, 10, -4 }, { 26246, 10, -4 }, { -1742, 10, -4 }, { 10347, 10, -4 }, { 4203, 10, -4 }, { -1808, 10, -4 }, { 1028, 10, -3 }, { 416, 10, -3 }, { -268, 10, -3 }, { 11763, 10, -4 }, { 11492, 10, -4 }, { -19711, 10, -4 }, { -32039, 10, -4 }, { -13744, 10, -4 }, { -40521, 10, -4 }, { -46591, 10, -4 }, { 21, 10, -2 }, { 24275, 10, -4 }, { 14488, 10, -4 }, { 36479, 10, -4 }, { 31684, 10, -4 }, { -6444, 10, -4 }, { 15116, 10, -4 }, { -659, 10, -3 }, { 14995, 10, -4 } }, z { { 4243, 10, -4 }, { -6556, 10, -4 }, { 14895, 10, -4 }, { -10016, 10, -4 }, { -6645, 10, -4 }, { -3169, 10, -4 }, { 935, 10, -4 }, { -16007, 10, -4 }, { -3687, 10, -4 }, { -10382, 10, -4 }, { -6001, 10, -4 }, { -323, 10, -4 }, { 8237, 10, -4 }, { -1962, 10, -4 }, { 6933, 10, -4 }, { 11157, 10, -4 }, { -4905, 10, -4 }, { 2156, 10, -4 }, { 4347, 10, -4 }, { 11408, 10, -4 }, { -4181, 10, -4 }, { 12503, 10, -4 }, { -13265, 10, -4 }, { 7342, 10, -4 }, { 699, 10, -4 }, { -10824, 10, -4 }, { 9781, 10, -4 }, { 3287, 10, -4 }, { -21491, 10, -4 }, { -23489, 10, -4 }, { -15356, 10, -4 }, { -3592, 10, -4 }, { 1161, 10, -3 }, { 3644, 10, -4 }, { 9304, 10, -4 }, { 16785, 10, -4 }, { -11197, 10, -4 }, { 1386, 10, -4 }, { 5199, 10, -4 }, { 17743, 10, -4 }, { 19704, 10, -4 }, { -22274, 10, -4 }, { 14473, 10, -4 }, { -18026, 10, -4 }, { 18783, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B05E600000001" }, { 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 { 621104, 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 { 3054, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18335983082939620861", "10291535 26 18131074831442732881", "10319926 262 18338504361453472666", "10411042 1 17905328786766317387", "10816530 145 18259703410921219469", "10835480 77 18341326786649370756", "11315181 36 17968655042174822926", "11545043 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{ -764, 10, -2 }, { -186, 10, -2 }, { -7, 10, -2 }, { -13, 10, -2 }, { 1, 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 { 1206052, 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 { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 6, 10, 15, 2, 13, 8, 5, 9, 7, 12, 14, 3, 4 } } } } }, 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 { "42", "1 -0.34", "10 -0.3", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.48", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 1.16", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.06", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.63", "6 -0.15", "8 0.4", "9 -0.09" } }, { 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 { 5, 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 { "6", "1 4 cation", "1 5 acceptor", "5 4 6 7 9 10 rings", "6 11 17 18 19 20 22 rings", "6 21 23 24 25 26 27 rings", "6 6 7 12 13 15 16 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 1 } } }