PC-Compounds ::= { { id { id cid 53316302 }, 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, 71 }, element { f, f, f, 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 37, 38, 40, 40, 40, 41, 41 }, aid2 { 39, 39, 39, 20, 40, 20, 33, 41, 36, 41, 14, 15, 17, 11, 15, 15, 22, 52, 12, 13, 42, 16, 43, 44, 14, 20, 18, 21, 45, 46, 19, 47, 48, 49, 50, 51, 24, 25, 26, 27, 23, 53, 54, 29, 30, 28, 55, 31, 56, 34, 57, 35, 58, 32, 39, 33, 59, 37, 60, 32, 61, 62, 36, 38, 63, 38, 64, 37, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 42, parity any, 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, 67, 68, 69, 70, 71 }, conformers { { x { { -54463, 10, -4 }, { -5415, 10, -3 }, { -49357, 10, -4 }, { 53292, 10, -4 }, { 50453, 10, -4 }, { -28299, 10, -4 }, { -50511, 10, -4 }, { 8919, 10, -4 }, { 15836, 10, -4 }, { -5861, 10, -4 }, { 29328, 10, -4 }, { 31246, 10, -4 }, { 32152, 10, -4 }, { 22221, 10, -4 }, { 678, 10, -3 }, { 33699, 10, -4 }, { -2423, 10, -4 }, { 24619, 10, -4 }, { -11363, 10, -4 }, { 4631, 10, -3 }, { 35765, 10, -4 }, { -9217, 10, -4 }, { -20525, 10, -4 }, { -24796, 10, -4 }, { -6223, 10, -4 }, { 48599, 10, -4 }, { 24841, 10, -4 }, { -33088, 10, -4 }, { -18075, 10, -4 }, { -33484, 10, -4 }, { -14517, 10, -4 }, { -27951, 10, -4 }, { -2877, 10, -3 }, { 5051, 10, -3 }, { 2675, 10, -3 }, { -41454, 10, -4 }, { -44141, 10, -4 }, { 39584, 10, -4 }, { -47454, 10, -4 }, { 6733, 10, -3 }, { -42109, 10, -4 }, { 36264, 10, -4 }, { 22496, 10, -4 }, { 39829, 10, -4 }, { 25274, 10, -4 }, { 42488, 10, -4 }, { 507, 10, -4 }, { -7851, 10, -4 }, { 19662, 10, -4 }, { 35204, 10, -4 }, { 20976, 10, -4 }, { -12645, 10, -4 }, { -1215, 10, -3 }, { -912, 10, -4 }, { -28898, 10, -4 }, { 4202, 10, -4 }, { 57186, 10, -4 }, { 14791, 10, -4 }, { -8134, 10, -4 }, { -35368, 10, -4 }, { -10516, 10, -4 }, { -34238, 10, -4 }, { 60502, 10, -4 }, { 18242, 10, -4 }, { -5415, 10, -3 }, { 4107, 10, -3 }, { 69052, 10, -4 }, { 71952, 10, -4 }, { 71805, 10, -4 }, { -42645, 10, -4 }, { -4593, 10, -3 } }, y { { -24848, 10, -4 }, { -4907, 10, -4 }, { -777, 10, -3 }, { -22894, 10, -4 }, { -24374, 10, -4 }, { 31679, 10, -4 }, { 28671, 10, -4 }, { -25392, 10, -4 }, { -6017, 10, -4 }, { -13483, 10, -4 }, { -7087, 10, -4 }, { 4875, 10, -4 }, { -20154, 10, -4 }, { -28762, 10, -4 }, { -14651, 10, -4 }, { 17685, 10, -4 }, { -33146, 10, -4 }, { -42174, 10, -4 }, { -24413, 10, -4 }, { -22735, 10, -4 }, { 29482, 10, -4 }, { -3195, 10, -4 }, { 5191, 10, -4 }, { -22871, 10, -4 }, { -17855, 10, -4 }, { 32753, 10, -4 }, { 37126, 10, -4 }, { -14772, 10, -4 }, { 1463, 10, -3 }, { 3438, 10, -4 }, { -9755, 10, -4 }, { -8214, 10, -4 }, { 22072, 10, -4 }, { 43672, 10, -4 }, { 48044, 10, -4 }, { 20354, 10, -4 }, { 11102, 10, -4 }, { 51317, 10, -4 }, { -13126, 10, -4 }, { -25313, 10, -4 }, { 35813, 10, -4 }, { -6267, 10, -4 }, { 6068, 10, -4 }, { 3234, 10, -4 }, { 19757, 10, -4 }, { 16549, 10, -4 }, { -41517, 10, -4 }, { -3787, 10, -3 }, { -50173, 10, -4 }, { -44916, 10, -4 }, { -42137, 10, -4 }, { -20941, 10, -4 }, { -7872, 10, -4 }, { 3471, 10, -4 }, { -28013, 10, -4 }, { -18996, 10, -4 }, { 26859, 10, -4 }, { 34661, 10, -4 }, { 16094, 10, -4 }, { -3942, 10, -4 }, { -4654, 10, -4 }, { -1855, 10, -4 }, { 46217, 10, -4 }, { 53994, 10, -4 }, { 9771, 10, -4 }, { 59817, 10, -4 }, { -35117, 10, -4 }, { -17407, 10, -4 }, { -2523, 10, -3 }, { 46517, 10, -4 }, { 34187, 10, -4 } }, z { { -10858, 10, -4 }, { -19518, 10, -4 }, { 1496, 10, -4 }, { 11531, 10, -4 }, { -11397, 10, -4 }, { -2588, 10, -4 }, { 6263, 10, -4 }, { 3352, 10, -4 }, { 15845, 10, -4 }, { 17573, 10, -4 }, { 10085, 10, -4 }, { 739, 10, -4 }, { 3062, 10, -4 }, { -59, 10, -4 }, { 12216, 10, -4 }, { 8654, 10, -4 }, { -1893, 10, -4 }, { -6606, 10, -4 }, { -10253, 10, -4 }, { -76, 10, -4 }, { -498, 10, -4 }, { 26863, 10, -4 }, { 21583, 10, -4 }, { -6824, 10, -4 }, { -21441, 10, -4 }, { -4874, 10, -4 }, { -4592, 10, -4 }, { -14581, 10, -4 }, { 1158, 10, -3 }, { 26747, 10, -4 }, { -29197, 10, -4 }, { -25768, 10, -4 }, { 7039, 10, -4 }, { -13343, 10, -4 }, { -1306, 10, -3 }, { 12093, 10, -4 }, { 2197, 10, -3 }, { -17436, 10, -4 }, { -10924, 10, -4 }, { 10129, 10, -4 }, { -3031, 10, -4 }, { 18546, 10, -4 }, { -5799, 10, -4 }, { -5906, 10, -4 }, { 15373, 10, -4 }, { 15131, 10, -4 }, { -8305, 10, -4 }, { 639, 10, -3 }, { -997, 10, -4 }, { -6928, 10, -4 }, { -1693, 10, -3 }, { 16616, 10, -4 }, { 36343, 10, -4 }, { 29479, 10, -4 }, { 1834, 10, -4 }, { -24286, 10, -4 }, { -177, 10, -3 }, { -1267, 10, -4 }, { 7489, 10, -4 }, { 34505, 10, -4 }, { -37911, 10, -4 }, { -31937, 10, -4 }, { -16755, 10, -4 }, { -16252, 10, -4 }, { 25914, 10, -4 }, { -24031, 10, -4 }, { 5586, 10, -4 }, { 4139, 10, -4 }, { 20103, 10, -4 }, { -739, 10, -4 }, { -13175, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ACE00000041" }, { 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 { 1108963, 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 { 50903, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78352, 10, -2 }, { 1272, 10, -2 }, { 684, 10, -2 }, { 252, 10, -2 }, { 307, 10, -2 }, { 607, 10, -2 }, { -8, 10, -2 }, { 367, 10, -2 }, { -79, 10, -2 }, { 903, 10, -2 }, { -292, 10, -2 }, { -25, 10, -1 }, { -17, 10, -2 }, { -483, 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 { 1706533, 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 { 4268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 65, 111, 189, 107, 89, 1, 212, 104, 109, 168, 18, 123, 3, 159, 42, 118, 186, 204, 194, 214, 4, 26, 82, 31, 144, 92, 12, 67, 81, 170, 211, 30, 141, 102, 209, 200, 114, 43, 62, 182, 140, 21, 152, 76, 52, 25, 97, 61, 87, 103, 187, 215, 191, 218, 90, 158, 57, 171, 157, 193, 95, 173, 38, 195, 149, 84, 99, 23, 56, 150, 69, 41, 165, 120, 94, 77, 202, 55, 115, 192, 64, 221, 126, 217, 198, 184, 100, 74, 113, 106, 155, 54, 177, 156, 9, 154, 10, 164, 59, 201, 60, 98, 207, 73, 47, 8, 5, 151, 16, 83, 105, 117, 206, 172, 208, 176, 48, 199, 112, 138, 13, 49, 133, 75, 148, 169, 122, 108, 101, 134, 163, 88, 2, 188, 127, 53, 216, 175, 220, 45, 178, 162, 129, 78, 63, 197, 51, 121, 124, 166, 142, 181, 79, 34, 27, 146, 132, 196, 86, 35, 7, 213, 137, 50, 167, 32, 68, 183, 70, 17, 71, 145, 6, 19, 22, 85, 66, 14, 91, 179, 40, 44, 205, 33, 131, 20, 130, 219, 28, 125, 80, 210, 72, 24, 39, 29, 135, 11, 36, 46, 203, 174, 180, 143, 110, 119, 185, 15, 190, 58, 136, 161, 37, 93, 116, 147, 128, 139, 96, 153, 160 } } } } }, 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 { "53", "1 -0.34", "10 -0.82", "11 0.38", "13 -0.12", "14 -0.04", "15 0.55", "16 0.14", "17 0.51", "18 0.14", "19 -0.14", "2 -0.34", "20 0.71", "21 -0.14", "22 0.51", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.43", "40 0.28", "41 0.56", "5 -0.57", "52 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.36", "8 -0.52", "9 -0.7" } }, { 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 { 12, 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 { "10", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 15 cation", "5 6 7 33 36 41 rings", "6 19 24 25 28 31 32 rings", "6 21 26 27 34 35 38 rings", "6 23 29 30 33 36 37 rings", "6 8 9 11 13 14 15 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }