PC-Compounds ::= { { id { id cid 58809418 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 17, 25, 31, 36, 11, 12, 15, 13, 14, 17, 18, 20, 49, 16, 20, 16, 22, 17, 27, 50, 25, 61, 62, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 16, 45, 46, 19, 25, 47, 23, 24, 48, 21, 22, 26, 28, 51, 52, 53, 54, 55, 56, 29, 57, 31, 32, 30, 58, 30, 59, 60, 33, 34, 63, 35, 64, 35, 65, 66, 67, 68, 69 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 6, top 19, bottom 25, below 47, 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, 67, 68, 69 }, conformers { { x { { -39121, 10, -4 }, { 35314, 10, -4 }, { -7264, 10, -3 }, { -2169, 10, -4 }, { -27079, 10, -4 }, { 4926, 10, -3 }, { 29207, 10, -4 }, { 25871, 10, -4 }, { -50664, 10, -4 }, { 24761, 10, -4 }, { -14888, 10, -4 }, { -3691, 10, -4 }, { -26043, 10, -4 }, { -1433, 10, -3 }, { 8416, 10, -4 }, { 22099, 10, -4 }, { -39097, 10, -4 }, { 44756, 10, -4 }, { 56559, 10, -4 }, { 41375, 10, -4 }, { 46457, 10, -4 }, { 3808, 10, -3 }, { 66699, 10, -4 }, { 63693, 10, -4 }, { 34685, 10, -4 }, { 59203, 10, -4 }, { -63004, 10, -4 }, { 42821, 10, -4 }, { 63687, 10, -4 }, { 55485, 10, -4 }, { -73745, 10, -4 }, { -64349, 10, -4 }, { -85836, 10, -4 }, { -76439, 10, -4 }, { -87184, 10, -4 }, { -68148, 10, -4 }, { -17841, 10, -4 }, { -13829, 10, -4 }, { 5701, 10, -4 }, { -6453, 10, -4 }, { -3534, 10, -3 }, { -24068, 10, -4 }, { -1114, 10, -3 }, { -1563, 10, -3 }, { 7494, 10, -4 }, { 7734, 10, -4 }, { 39771, 10, -4 }, { 5246, 10, -3 }, { 55601, 10, -4 }, { -50465, 10, -4 }, { 7436, 10, -3 }, { 61737, 10, -4 }, { 71765, 10, -4 }, { 56992, 10, -4 }, { 71804, 10, -4 }, { 68203, 10, -4 }, { 65973, 10, -4 }, { 36596, 10, -4 }, { 73537, 10, -4 }, { 58911, 10, -4 }, { 244, 10, -2 }, { 17418, 10, -4 }, { -56325, 10, -4 }, { -9425, 10, -3 }, { -77477, 10, -4 }, { -96592, 10, -4 }, { -67031, 10, -4 }, { -75517, 10, -4 }, { -5846, 10, -3 } }, y { { -1228, 10, -3 }, { -26289, 10, -4 }, { 17633, 10, -4 }, { 11014, 10, -4 }, { 3578, 10, -4 }, { -9995, 10, -4 }, { 363, 10, -4 }, { 23991, 10, -4 }, { 3288, 10, -4 }, { -35789, 10, -4 }, { 15214, 10, -4 }, { -2153, 10, -4 }, { 15976, 10, -4 }, { -1618, 10, -4 }, { 10674, 10, -4 }, { 11727, 10, -4 }, { -262, 10, -3 }, { -22737, 10, -4 }, { -32422, 10, -4 }, { 1733, 10, -4 }, { 13818, 10, -4 }, { 25006, 10, -4 }, { -27293, 10, -4 }, { -35674, 10, -4 }, { -28281, 10, -4 }, { 14997, 10, -4 }, { -3058, 10, -4 }, { 37278, 10, -4 }, { 27382, 10, -4 }, { 38533, 10, -4 }, { 4248, 10, -4 }, { -16747, 10, -4 }, { -2136, 10, -4 }, { -23132, 10, -4 }, { -15827, 10, -4 }, { 21599, 10, -4 }, { 825, 10, -3 }, { 25138, 10, -4 }, { -5362, 10, -4 }, { -9756, 10, -4 }, { 18348, 10, -4 }, { 24067, 10, -4 }, { 5024, 10, -4 }, { -116, 10, -2 }, { 19284, 10, -4 }, { 1764, 10, -4 }, { -21569, 10, -4 }, { -41857, 10, -4 }, { -10141, 10, -4 }, { 13205, 10, -4 }, { -34865, 10, -4 }, { -24993, 10, -4 }, { -18233, 10, -4 }, { -4036, 10, -3 }, { -42823, 10, -4 }, { -26837, 10, -4 }, { 6581, 10, -4 }, { 46159, 10, -4 }, { 28344, 10, -4 }, { 48239, 10, -4 }, { -37428, 10, -4 }, { -40034, 10, -4 }, { -23038, 10, -4 }, { 3491, 10, -4 }, { -33804, 10, -4 }, { -208, 10, -2 }, { 32476, 10, -4 }, { 18803, 10, -4 }, { 1708, 10, -3 } }, z { { 18691, 10, -4 }, { 15717, 10, -4 }, { -4359, 10, -4 }, { -5363, 10, -4 }, { 6906, 10, -4 }, { -1816, 10, -4 }, { -8467, 10, -4 }, { -5109, 10, -4 }, { 5925, 10, -4 }, { -2326, 10, -4 }, { -11374, 10, -4 }, { 959, 10, -4 }, { -915, 10, -4 }, { 1189, 10, -3 }, { -1545, 10, -3 }, { -9258, 10, -4 }, { 11019, 10, -4 }, { -6381, 10, -4 }, { -8684, 10, -4 }, { -2871, 10, -4 }, { 1812, 10, -4 }, { 433, 10, -4 }, { -18971, 10, -4 }, { 448, 10, -3 }, { 3607, 10, -4 }, { 7621, 10, -4 }, { 3046, 10, -4 }, { 5005, 10, -4 }, { 12104, 10, -4 }, { 10793, 10, -4 }, { -2029, 10, -4 }, { 5356, 10, -4 }, { -4796, 10, -4 }, { 259, 10, -3 }, { -2486, 10, -4 }, { -17299, 10, -4 }, { -19338, 10, -4 }, { -15923, 10, -4 }, { 5608, 10, -4 }, { -647, 10, -3 }, { -6106, 10, -4 }, { 6219, 10, -4 }, { 20019, 10, -4 }, { 16197, 10, -4 }, { -2221, 10, -3 }, { -21831, 10, -4 }, { -16104, 10, -4 }, { -12537, 10, -4 }, { 6088, 10, -4 }, { 3813, 10, -4 }, { -20953, 10, -4 }, { -28457, 10, -4 }, { -15486, 10, -4 }, { 11743, 10, -4 }, { 2666, 10, -4 }, { 9094, 10, -4 }, { 8712, 10, -4 }, { 4093, 10, -4 }, { 16569, 10, -4 }, { 14259, 10, -4 }, { -12335, 10, -4 }, { 3241, 10, -4 }, { 8998, 10, -4 }, { -8749, 10, -4 }, { 4322, 10, -4 }, { -4654, 10, -4 }, { -1735, 10, -3 }, { -24894, 10, -4 }, { -19648, 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 "03815C4A00000001" }, { 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 { 1204206, 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 { 71222, 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 { "10864689 126 18040442053189473882", "10951579 204 17458905921210726885", "13383665 225 17822590338780151204", "13533116 47 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18272646840491832662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68839, 10, -2 }, { 2649, 10, -2 }, { 471, 10, -2 }, { 136, 10, -2 }, { 4746, 10, -2 }, { 111, 10, -2 }, { -13, 10, -2 }, { 66, 10, -1 }, { -69, 10, -2 }, { -1185, 10, -2 }, { 23, 10, -2 }, { -35, 10, -2 }, { 4, 10, -2 }, { 386, 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 { 146554, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3806, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 39, 47, 24, 92, 3, 96, 12, 119, 113, 25, 14, 87, 98, 85, 59, 37, 68, 38, 27, 69, 26, 77, 61, 17, 57, 97, 11, 91, 102, 13, 114, 5, 103, 112, 79, 110, 63, 89, 4, 74, 104, 45, 35, 62, 117, 95, 78, 70, 75, 109, 88, 94, 55, 9, 58, 71, 6, 80, 51, 65, 15, 115, 72, 43, 23, 99, 90, 56, 67, 101, 46, 111, 29, 86, 21, 34, 93, 64, 105, 53, 41, 42, 54, 19, 49, 32, 106, 118, 30, 60, 50, 10, 31, 36, 84, 107, 2, 48, 16, 116, 7, 22, 100, 81, 76, 82, 108, 40, 52, 83, 18, 44, 20, 8, 73, 33, 66 } } } } }, 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 { "44", "1 -0.57", "10 -0.8", "11 0.27", "12 0.27", "13 0.3", "14 0.3", "15 0.41", "16 0.48", "17 0.69", "18 0.43", "2 -0.57", "20 0.41", "22 0.31", "25 0.57", "26 -0.15", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 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0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 80 } } }