PC-Compounds ::= { { id { id cid 60184968 }, 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, 64, 65, 66 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 18, 23, 59, 29, 34, 9, 10, 17, 11, 14, 18, 13, 19, 25, 32, 33, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 13, 15, 14, 23, 41, 19, 24, 20, 21, 22, 42, 26, 43, 44, 20, 27, 45, 46, 22, 47, 48, 49, 50, 51, 52, 28, 53, 54, 55, 56, 30, 31, 29, 57, 29, 58, 32, 60, 33, 61, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 23, below 41, parity clockwise, type tetrahedral } }, 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, 64, 65, 66 }, conformers { { x { { -201, 10, -2 }, { 1937, 10, -4 }, { 61365, 10, -4 }, { -7069, 10, -4 }, { -9429, 10, -4 }, { 2631, 10, -3 }, { -29171, 10, -4 }, { -2768, 10, -4 }, { -3475, 10, -4 }, { -1111, 10, -3 }, { -10031, 10, -4 }, { 11309, 10, -4 }, { 13536, 10, -4 }, { 402, 10, -3 }, { 23028, 10, -4 }, { -45144, 10, -4 }, { -18444, 10, -4 }, { -20668, 10, -4 }, { 32344, 10, -4 }, { -34161, 10, -4 }, { -58915, 10, -4 }, { -50767, 10, -4 }, { 8598, 10, -4 }, { 26973, 10, -4 }, { 325, 10, -2 }, { -22196, 10, -4 }, { 45279, 10, -4 }, { 39882, 10, -4 }, { 48889, 10, -4 }, { -14583, 10, -4 }, { -3329, 10, -3 }, { -18456, 10, -4 }, { -36326, 10, -4 }, { 70132, 10, -4 }, { 5841, 10, -4 }, { -11171, 10, -4 }, { -21838, 10, -4 }, { -7776, 10, -4 }, { -5066, 10, -4 }, { -20285, 10, -4 }, { 3142, 10, -4 }, { -44589, 10, -4 }, { -15867, 10, -4 }, { -27212, 10, -4 }, { -34868, 10, -4 }, { 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57546, 10, -4 }, { 44458, 10, -4 }, { 6924, 10, -4 }, { 11325, 10, -4 }, { 7372, 10, -4 }, { 5759, 10, -4 }, { 9399, 10, -4 }, { -19507, 10, -4 }, { -12676, 10, -4 }, { -32358, 10, -4 }, { -42957, 10, -4 }, { 32631, 10, -4 }, { 21007, 10, -4 }, { -29002, 10, -4 }, { -14849, 10, -4 }, { -17221, 10, -4 }, { -33002, 10, -4 }, { -31077, 10, -4 }, { -1527, 10, -3 }, { -39082, 10, -4 }, { -42585, 10, -4 }, { 23025, 10, -4 }, { -33906, 10, -4 }, { -35942, 10, -4 }, { -25163, 10, -4 }, { -8466, 10, -4 }, { 30554, 10, -4 }, { -59677, 10, -4 }, { 50628, 10, -4 }, { 26041, 10, -4 }, { 66676, 10, -4 }, { 4322, 10, -3 }, { -1604, 10, -4 }, { 3818, 10, -4 }, { 12129, 10, -4 } }, z { { -11929, 10, -4 }, { 3935, 10, -4 }, { -6193, 10, -4 }, { 11614, 10, -4 }, { 3795, 10, -4 }, { -4732, 10, -4 }, { -14542, 10, -4 }, { 11129, 10, -4 }, { 22011, 10, -4 }, { 2557, 10, -4 }, { 15192, 10, -4 }, { 5217, 10, -4 }, { 11, 10, -3 }, { -429, 10, -4 }, { 3546, 10, -4 }, { -4778, 10, -4 }, { 15622, 10, -4 }, { -2445, 10, -4 }, { -274, 10, -3 }, { 2942, 10, -4 }, { -4199, 10, -4 }, { -16746, 10, -4 }, { 829, 10, -3 }, { 6513, 10, -4 }, { -11613, 10, -4 }, { 5062, 10, -4 }, { -6097, 10, -4 }, { 3203, 10, -4 }, { -3003, 10, -4 }, { 3361, 10, -4 }, { -3029, 10, -4 }, { -6492, 10, -4 }, { -12597, 10, -4 }, { -12537, 10, -4 }, { 27328, 10, -4 }, { 29655, 10, -4 }, { 2274, 10, -4 }, { -7795, 10, -4 }, { 23746, 10, -4 }, { 18282, 10, -4 }, { -10832, 10, -4 }, { -4894, 10, -4 }, { 24727, 10, -4 }, { 18372, 10, -4 }, { 13383, 10, -4 }, { 2562, 10, -4 }, { 1649, 10, -4 }, { -4286, 10, -4 }, { -25249, 10, -4 }, { -19338, 10, -4 }, { 18875, 10, -4 }, { 7503, 10, -4 }, { 1134, 10, -3 }, { -4621, 10, -4 }, { -15241, 10, -4 }, { -2025, 10, -3 }, { -10896, 10, -4 }, { 5532, 10, -4 }, { 9625, 10, -4 }, { 9494, 10, -4 }, { -1991, 10, -4 }, { -8221, 10, -4 }, { -19162, 10, -4 }, { -6037, 10, -4 }, { -22326, 10, -4 }, { -14318, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version 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18, 2, 30, 6, 17, 21, 26, 24, 23, 13, 4, 14, 28, 12, 8, 9, 20, 5, 3, 10, 11, 7 } } } } }, 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 { "46", "1 -0.57", "10 0.21", "11 0.3", "12 -0.16", "13 -0.33", "14 0.48", "16 -0.19", "17 0.41", "18 0.57", "19 -0.15", "2 -0.68", "20 0.16", "21 -0.2", "22 -0.2", "23 0.28", "24 -0.15", "25 0.26", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.16", "33 0.16", "34 0.28", "4 -0.69", "42 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.1", "53 0.15", "57 0.15", "58 0.15", "59 0.4", "6 0.05", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 0.16", "9 0.21" } }, { 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 { 88, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 12 13 15 19 rings", "6 15 19 24 27 28 29 rings", "6 5 8 11 12 13 14 rings", "6 7 26 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }