PC-Compounds ::= { { id { id cid 69689654 }, 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, 67, 68, 69, 70 }, element { o, o, n, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 32, 34, 33, 35, 14, 15, 19, 13, 20, 46, 19, 54, 55, 19, 25, 24, 27, 24, 28, 28, 63, 64, 11, 12, 13, 16, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 21, 47, 22, 48, 24, 49, 50, 23, 51, 23, 52, 53, 26, 56, 57, 58, 59, 60, 29, 30, 29, 31, 32, 61, 33, 62, 33, 65, 66, 67, 68, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 66975, 10, -4 }, { 65002, 10, -4 }, { -4112, 10, -3 }, { -7143, 10, -4 }, { -41658, 10, -4 }, { -61958, 10, -4 }, { 26696, 10, -4 }, { 1467, 10, -3 }, { 22572, 10, -4 }, { -20579, 10, -4 }, { -33483, 10, -4 }, { -1737, 10, -3 }, { -8974, 10, -4 }, { -45081, 10, -4 }, { -29019, 10, -4 }, { -21898, 10, -4 }, { -30188, 10, -4 }, { -148, 10, -2 }, { -49028, 10, -4 }, { 6199, 10, -4 }, { -31378, 10, -4 }, { -15989, 10, -4 }, { -24279, 10, -4 }, { 1655, 10, -3 }, { -69721, 10, -4 }, { -84466, 10, -4 }, { 35973, 10, -4 }, { 24136, 10, -4 }, { 351, 10, -2 }, { 4681, 10, -3 }, { 44859, 10, -4 }, { 56556, 10, -4 }, { 55583, 10, -4 }, { 6722, 10, -3 }, { 63232, 10, -4 }, { -36591, 10, -4 }, { -31702, 10, -4 }, { -15254, 10, -4 }, { -8307, 10, -4 }, { 124, 10, -4 }, { -10857, 10, -4 }, { -48311, 10, -4 }, { -53617, 10, -4 }, { -26025, 10, -4 }, { -31024, 10, -4 }, { -14005, 10, -4 }, { -35712, 10, -4 }, { -8091, 10, -4 }, { 6171, 10, -4 }, { 8935, 10, -4 }, { -37784, 10, -4 }, { -10425, 10, -4 }, { -25185, 10, -4 }, { -46134, 10, -4 }, { -31683, 10, -4 }, { -67201, 10, -4 }, { -67798, 10, -4 }, { -90535, 10, -4 }, { -8682, 10, -3 }, { -8739, 10, -3 }, { 4713, 10, -3 }, { 43722, 10, -4 }, { 30843, 10, -4 }, { 14209, 10, -4 }, { 76166, 10, -4 }, { 58621, 10, -4 }, { 68236, 10, -4 }, { 71649, 10, -4 }, { 63688, 10, -4 }, { 5412, 10, -3 } }, y { { 12178, 10, -4 }, { -12446, 10, -4 }, { -8383, 10, -4 }, { -18, 10, -3 }, { -30552, 10, -4 }, { -18164, 10, -4 }, { 3448, 10, -4 }, { -17184, 10, -4 }, { -33472, 10, -4 }, { 10148, 10, -4 }, { 6398, 10, -4 }, { -2226, 10, -4 }, { 1189, 10, -3 }, { 2633, 10, -4 }, { -6288, 10, -4 }, { 23482, 10, -4 }, { 3356, 10, -3 }, { 25454, 10, -4 }, { -19213, 10, -4 }, { -646, 10, -4 }, { 45614, 10, -4 }, { 37506, 10, -4 }, { 47587, 10, -4 }, { -5116, 10, -4 }, { -30318, 10, -4 }, { -27026, 10, -4 }, { -479, 10, -4 }, { -20805, 10, -4 }, { -12897, 10, -4 }, { 7714, 10, -4 }, { -16898, 10, -4 }, { 3807, 10, -4 }, { -8512, 10, -4 }, { 24622, 10, -4 }, { -25235, 10, -4 }, { 14165, 10, -4 }, { -2467, 10, -4 }, { -10999, 10, -4 }, { -793, 10, -4 }, { 1438, 10, -3 }, { 20373, 10, -4 }, { 11153, 10, -4 }, { -182, 10, -4 }, { -1495, 10, -3 }, { 1648, 10, -4 }, { -295, 10, -4 }, { 32633, 10, -4 }, { 1799, 10, -3 }, { -8028, 10, -4 }, { 8942, 10, -4 }, { 53491, 10, -4 }, { 39067, 10, -4 }, { 5698, 10, -3 }, { -39458, 10, -4 }, { -30959, 10, -4 }, { -37868, 10, -4 }, { -34486, 10, -4 }, { -36001, 10, -4 }, { -22929, 10, -4 }, { -19577, 10, -4 }, { 1723, 10, -3 }, { -26501, 10, -4 }, { -39048, 10, -4 }, { -3858, 10, -3 }, { 2999, 10, -3 }, { 30887, 10, -4 }, { 23185, 10, -4 }, { -2673, 10, -3 }, { -33316, 10, -4 }, { -25602, 10, -4 } }, z { { 617, 10, -3 }, { 18893, 10, -4 }, { 3855, 10, -4 }, { -24164, 10, -4 }, { 8288, 10, -4 }, { 49, 10, -2 }, { -17688, 10, -4 }, { -14466, 10, -4 }, { 559, 10, -4 }, { -6232, 10, -4 }, { -14119, 10, -4 }, { 2684, 10, -4 }, { -16288, 10, -4 }, { -488, 10, -3 }, { 11763, 10, -4 }, { 142, 10, -3 }, { -3503, 10, -4 }, { 13263, 10, -4 }, { 5684, 10, -4 }, { -30023, 10, -4 }, { 3416, 10, -4 }, { 20183, 10, -4 }, { 15259, 10, -4 }, { -20046, 10, -4 }, { 6997, 10, -4 }, { 5878, 10, -4 }, { -8783, 10, -4 }, { -5603, 10, -4 }, { -2281, 10, -4 }, { -5716, 10, -4 }, { 7011, 10, -4 }, { 3513, 10, -4 }, { 9886, 10, -4 }, { -796, 10, -4 }, { 24965, 10, -4 }, { -21171, 10, -4 }, { -20351, 10, -4 }, { -3577, 10, -4 }, { 8662, 10, -4 }, { -10658, 10, -4 }, { -23006, 10, -4 }, { 1199, 10, -4 }, { -11167, 10, -4 }, { 17754, 10, -4 }, { 19062, 10, -4 }, { -31709, 10, -4 }, { -12777, 10, -4 }, { 17356, 10, -4 }, { -38134, 10, -4 }, { -34597, 10, -4 }, { -444, 10, -4 }, { 29379, 10, -4 }, { 20634, 10, -4 }, { 10158, 10, -4 }, { 651, 10, -3 }, { -54, 10, -3 }, { 16952, 10, -4 }, { 7413, 10, -4 }, { -4001, 10, -4 }, { 13353, 10, -4 }, { -10948, 10, -4 }, { 11877, 10, -4 }, { 2277, 10, -4 }, { -2035, 10, -4 }, { 2533, 10, -4 }, { 1812, 10, -4 }, { -11608, 10, -4 }, { 3181, 10, -3 }, { 17584, 10, -4 }, { 31033, 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 "042761360000002B" }, { 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 { 139285, 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 { 66152, 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 { "10165383 225 15553900969697323062", "10842051 180 18191032398563993500", "11399510 152 18200582606276268290", "11411753 29 17845393067404278822", "12342043 65 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data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 43, 36, 1, 34, 125, 16, 120, 41, 133, 19, 121, 107, 88, 24, 74, 117, 44, 127, 78, 126, 37, 92, 50, 99, 89, 84, 139, 95, 140, 69, 111, 9, 142, 54, 103, 128, 124, 93, 38, 71, 81, 35, 42, 53, 59, 83, 115, 75, 15, 5, 105, 46, 26, 66, 131, 132, 135, 62, 31, 118, 12, 119, 68, 110, 56, 45, 130, 21, 70, 85, 27, 8, 61, 60, 7, 79, 48, 134, 114, 137, 141, 129, 143, 47, 122, 67, 65, 144, 11, 123, 136, 40, 28, 100, 18, 64, 109, 51, 23, 29, 73, 116, 39, 97, 94, 108, 14, 58, 138, 49, 6, 76, 57, 10, 30, 33, 22, 112, 72, 77, 96, 55, 106, 80, 87, 52, 91, 102, 25, 101, 63, 82, 86, 3, 145, 32, 20, 13, 98, 104, 17, 2, 113, 4, 90 } } } } }, 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 { "43", "1 -0.36", "10 0.14", "13 0.27", "14 0.37", "15 0.37", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.55", "2 -0.36", "20 0.41", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.48", "25 0.25", "27 0.31", "28 0.41", "3 -0.79", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 0.28", "35 0.28", "4 -0.9", "46 0.36", "47 0.15", "48 0.15", "5 -0.85", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "6 -0.7", "61 0.15", "62 0.15", "63 0.4", "64 0.4", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 102, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 9 donor", "3 7 8 24 cation", "3 8 9 28 cation", "4 3 5 6 19 cation", "6 16 17 18 21 22 23 rings", "6 27 29 30 31 32 33 rings", "6 3 10 11 12 14 15 rings", "6 7 8 24 27 28 29 rings" } } }, count { heavy-atom 35, 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 26 } } }