PC-Compounds ::= { { id { id cid 69884521 }, 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 }, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 27, 27, 27, 28, 29, 29, 30, 31, 31, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 18, 19, 30, 34, 32, 35, 11, 12, 13, 21, 26, 53, 26, 33, 28, 33, 9, 10, 36, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 14, 15, 16, 46, 17, 47, 18, 48, 18, 49, 20, 22, 23, 27, 23, 25, 25, 50, 51, 26, 28, 29, 52, 54, 55, 56, 31, 30, 57, 32, 32, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -26746, 10, -4 }, { 69921, 10, -4 }, { 86474, 10, -4 }, { -71953, 10, -4 }, { 22928, 10, -4 }, { 2637, 10, -3 }, { 48619, 10, -4 }, { -95156, 10, -4 }, { -9622, 10, -3 }, { -81364, 10, -4 }, { -8508, 10, -3 }, { -70272, 10, -4 }, { -60544, 10, -4 }, { -49653, 10, -4 }, { -60076, 10, -4 }, { -38294, 10, -4 }, { -48718, 10, -4 }, { -37827, 10, -4 }, { -14394, 10, -4 }, { -5013, 10, -4 }, { 10398, 10, -4 }, { -1138, 10, -3 }, { 7383, 10, -4 }, { 45486, 10, -4 }, { 1016, 10, -4 }, { 31823, 10, -4 }, { -8067, 10, -4 }, { 53733, 10, -4 }, { 50944, 10, -4 }, { 64704, 10, -4 }, { 67467, 10, -4 }, { 72972, 10, -4 }, { 35218, 10, -4 }, { 71347, 10, -4 }, { 93953, 10, -4 }, { -96908, 10, -4 }, { -102886, 10, -4 }, { -95653, 10, -4 }, { -105976, 10, -4 }, { -80498, 10, -4 }, { -80168, 10, -4 }, { -86592, 10, -4 }, { -85809, 10, -4 }, { -60648, 10, -4 }, { -70464, 10, -4 }, { -49898, 10, -4 }, { -68304, 10, -4 }, { -30052, 10, -4 }, { -48391, 10, -4 }, { -18536, 10, -4 }, { 14692, 10, -4 }, { 3241, 10, -4 }, { 24945, 10, -4 }, { -16383, 10, -4 }, { -10716, 10, -4 }, { 507, 10, -4 }, { 44708, 10, -4 }, { 74097, 10, -4 }, { 31161, 10, -4 }, { 75686, 10, -4 }, { 7805, 10, -3 }, { 61585, 10, -4 }, { 104516, 10, -4 }, { 90802, 10, -4 }, { 92774, 10, -4 } }, y { { -23928, 10, -4 }, { -10213, 10, -4 }, { 5445, 10, -4 }, { 6612, 10, -4 }, { -894, 10, -4 }, { 14541, 10, -4 }, { 21888, 10, -4 }, { 22402, 10, -4 }, { 10142, 10, -4 }, { 28741, 10, -4 }, { 81, 10, -4 }, { 18654, 10, -4 }, { -1088, 10, -4 }, { 4578, 10, -4 }, { -14429, 10, -4 }, { -3096, 10, -4 }, { -22104, 10, -4 }, { -16437, 10, -4 }, { -18226, 10, -4 }, { -16588, 10, -4 }, { -672, 10, -3 }, { -14111, 10, -4 }, { -10837, 10, -4 }, { 61, 10, -2 }, { -8359, 10, -4 }, { 6817, 10, -4 }, { -20946, 10, -4 }, { 1406, 10, -3 }, { -2047, 10, -4 }, { -2305, 10, -4 }, { 13608, 10, -4 }, { 5533, 10, -4 }, { 21704, 10, -4 }, { -4419, 10, -4 }, { -416, 10, -3 }, { 19525, 10, -4 }, { 29682, 10, -4 }, { 13309, 10, -4 }, { 5347, 10, -4 }, { 37262, 10, -4 }, { 32642, 10, -4 }, { -4369, 10, -4 }, { -7929, 10, -4 }, { 23572, 10, -4 }, { 15805, 10, -4 }, { 14901, 10, -4 }, { -19124, 10, -4 }, { 1525, 10, -4 }, { -32481, 10, -4 }, { -15408, 10, -4 }, { -9719, 10, -4 }, { -5207, 10, -4 }, { -498, 10, -4 }, { -15101, 10, -4 }, { -3157, 10, -3 }, { -19605, 10, -4 }, { -8332, 10, -4 }, { 19686, 10, -4 }, { 2803, 10, -3 }, { -11935, 10, -4 }, { 4226, 10, -4 }, { -145, 10, -3 }, { -3019, 10, -4 }, { -14323, 10, -4 }, { -2458, 10, -4 } }, z { { 674, 10, -3 }, { -20979, 10, -4 }, { -5062, 10, -4 }, { -3501, 10, -4 }, { -4259, 10, -4 }, { 13061, 10, -4 }, { 18691, 10, -4 }, { -10223, 10, -4 }, { -1238, 10, -4 }, { -8856, 10, -4 }, { -4093, 10, -4 }, { -1176, 10, -3 }, { -93, 10, -3 }, { 5691, 10, -4 }, { -4976, 10, -4 }, { 8268, 10, -4 }, { -24, 10, -2 }, { 4223, 10, -4 }, { 4145, 10, -4 }, { 14337, 10, -4 }, { -1437, 10, -4 }, { -8839, 10, -4 }, { 11545, 10, -4 }, { 914, 10, -4 }, { -11628, 10, -4 }, { 3476, 10, -4 }, { 28287, 10, -4 }, { 9029, 10, -4 }, { -9158, 10, -4 }, { -11204, 10, -4 }, { 6763, 10, -4 }, { -3233, 10, -4 }, { 20182, 10, -4 }, { -33941, 10, -4 }, { 2368, 10, -4 }, { -20659, 10, -4 }, { -7524, 10, -4 }, { 9254, 10, -4 }, { -2617, 10, -4 }, { -15689, 10, -4 }, { 1331, 10, -4 }, { -14008, 10, -4 }, { 3369, 10, -4 }, { -9942, 10, -4 }, { -22356, 10, -4 }, { 909, 10, -3 }, { -10291, 10, -4 }, { 13631, 10, -4 }, { -5606, 10, -4 }, { -16914, 10, -4 }, { 19518, 10, -4 }, { -21791, 10, -4 }, { -14213, 10, -4 }, { 32355, 10, -4 }, { 28473, 10, -4 }, { 34969, 10, -4 }, { -15464, 10, -4 }, { 12903, 10, -4 }, { 27983, 10, -4 }, { -40592, 10, -4 }, { -33579, 10, -4 }, { -37904, 10, -4 }, { -216, 10, -4 }, { -198, 10, -4 }, { 13116, 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 "042A5A6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source 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10, -2 }, { 32, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1491534, 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 { 369, 10, 0 } } } } }, 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 { 1, 82, 79, 43, 44, 45, 59, 61, 6, 29, 63, 71, 55, 78, 93, 40, 33, 37, 52, 86, 85, 77, 69, 31, 87, 67, 60, 21, 54, 38, 64, 70, 47, 83, 19, 84, 26, 97, 96, 42, 51, 53, 56, 95, 80, 17, 62, 58, 46, 48, 81, 73, 94, 23, 36, 24, 72, 39, 18, 41, 57, 16, 92, 10, 66, 75, 15, 65, 68, 90, 35, 91, 2, 50, 4, 89, 9, 8, 34, 12, 27, 7, 74, 22, 76, 20, 3, 32, 88, 30, 49, 5, 11, 28, 13, 25, 98, 14 } } } } }, 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 -0.17", "11 0.37", "12 0.37", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.14", "21 0.1", "22 -0.15", "23 -0.15", "25 -0.15", "26 0.41", "27 0.14", "28 0.31", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 0.08", "33 0.47", "34 0.28", "35 0.28", "4 -0.84", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 -0.62" } }, { 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 { 82, 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 3 acceptor", "1 4 cation", "1 5 donor", "3 5 6 26 cation", "3 6 7 33 cation", "6 13 14 15 16 17 18 rings", "6 19 20 21 22 23 25 rings", "6 24 28 29 30 31 32 rings", "6 4 8 9 10 11 12 rings", "6 6 7 24 26 28 33 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 3 } } }