PC-Compounds ::= { { id { id cid 59215784 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { f, f, f, f, f, f, f, 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, 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, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 21, 62, 29, 14, 17, 18, 16, 19, 22, 22, 26, 25, 29, 31, 15, 16, 47, 20, 48, 49, 50, 51, 19, 52, 53, 20, 54, 55, 21, 56, 57, 58, 59, 60, 23, 24, 61, 25, 27, 26, 63, 30, 33, 29, 32, 34, 35, 36, 39, 64, 65, 66, 37, 38, 40, 67, 68, 69, 70, 71, 72, 73, 41, 76, 42, 74, 43, 75, 77, 78, 79, 41, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 16, bottom 15, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 11, top 17, bottom 21, below 56, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -25046, 10, -4 }, { -59625, 10, -4 }, { -59831, 10, -4 }, { -74785, 10, -4 }, { -36504, 10, -4 }, { -57615, 10, -4 }, { -42663, 10, -4 }, { 41412, 10, -4 }, { -3572, 10, -4 }, { 76398, 10, -4 }, { 48989, 10, -4 }, { 32211, 10, -4 }, { -4302, 10, -4 }, { 7175, 10, -3 }, { 84105, 10, -4 }, { 59256, 10, -4 }, { 66513, 10, -4 }, { 89412, 10, -4 }, { 53244, 10, -4 }, { 957, 10, -2 }, { 54438, 10, -4 }, { 35486, 10, -4 }, { 26259, 10, -4 }, { 12804, 10, -4 }, { 9041, 10, -4 }, { 19039, 10, -4 }, { 2958, 10, -4 }, { -25088, 10, -4 }, { -10251, 10, -4 }, { -2827, 10, -4 }, { -12498, 10, -4 }, { -3504, 10, -3 }, { -717, 10, -4 }, { -26179, 10, -4 }, { -28552, 10, -4 }, { -12285, 10, -4 }, { -3567, 10, -3 }, { -43458, 10, -4 }, { 862, 10, -4 }, { -10173, 10, -4 }, { -15958, 10, -4 }, { -44715, 10, -4 }, { -52505, 10, -4 }, { -53134, 10, -4 }, { -61504, 10, -4 }, { -4538, 10, -3 }, { 69537, 10, -4 }, { 84329, 10, -4 }, { 84737, 10, -4 }, { 61442, 10, -4 }, { 55603, 10, -4 }, { 70211, 10, -4 }, { 64643, 10, -4 }, { 8848, 10, -3 }, { 95437, 10, -4 }, { 45876, 10, -4 }, { 100718, 10, -4 }, { 103108, 10, -4 }, { 59508, 10, -4 }, { 59852, 10, -4 }, { 29282, 10, -4 }, { 42333, 10, -4 }, { 16805, 10, -4 }, { -1768, 10, -3 }, { -5831, 10, -4 }, { -19462, 10, -4 }, { 3796, 10, -4 }, { -17929, 10, -4 }, { -26209, 10, -4 }, { -3548, 10, -3 }, { -22559, 10, -4 }, { -39107, 10, -4 }, { -26583, 10, -4 }, { -28987, 10, -4 }, { -43247, 10, -4 }, { -16884, 10, -4 }, { -4555, 10, -4 }, { -1638, 10, -4 }, { 11542, 10, -4 }, { -13013, 10, -4 }, { -60181, 10, -4 } }, y { { -40436, 10, -4 }, { 18858, 10, -4 }, { -2786, 10, -4 }, { 7053, 10, -4 }, { -17428, 10, -4 }, { -19901, 10, -4 }, { -2972, 10, -3 }, { -4088, 10, -4 }, { 23225, 10, -4 }, { -524, 10, -3 }, { 1629, 10, -4 }, { 18186, 10, -4 }, { 16101, 10, -4 }, { 428, 10, -3 }, { 12931, 10, -4 }, { 1152, 10, -3 }, { -15771, 10, -4 }, { -9765, 10, -4 }, { -9741, 10, -4 }, { 3072, 10, -4 }, { -5159, 10, -4 }, { 5294, 10, -4 }, { -4667, 10, -4 }, { -1172, 10, -4 }, { 11992, 10, -4 }, { 21207, 10, -4 }, { -11423, 10, -4 }, { 26722, 10, -4 }, { 2187, 10, -3 }, { -18913, 10, -4 }, { 14537, 10, -4 }, { 15464, 10, -4 }, { -13737, 10, -4 }, { 3935, 10, -3 }, { 3146, 10, -3 }, { -28715, 10, -4 }, { 4233, 10, -4 }, { 16463, 10, -4 }, { -16717, 10, -4 }, { -2354, 10, -3 }, { -31029, 10, -4 }, { -6002, 10, -4 }, { 6229, 10, -4 }, { -5003, 10, -4 }, { 7293, 10, -4 }, { -18017, 10, -4 }, { -891, 10, -4 }, { 17808, 10, -4 }, { 20743, 10, -4 }, { 18008, 10, -4 }, { 17947, 10, -4 }, { -23203, 10, -4 }, { -21074, 10, -4 }, { -17142, 10, -4 }, { -14127, 10, -4 }, { -1785, 10, -3 }, { 1186, 10, -4 }, { 7153, 10, -4 }, { 4485, 10, -4 }, { -12585, 10, -4 }, { -14865, 10, -4 }, { -1272, 10, -4 }, { 31668, 10, -4 }, { 23597, 10, -4 }, { 12565, 10, -4 }, { 6242, 10, -4 }, { -8135, 10, -4 }, { 46248, 10, -4 }, { 37971, 10, -4 }, { 44754, 10, -4 }, { 40223, 10, -4 }, { 34335, 10, -4 }, { 23849, 10, -4 }, { 33, 10, -2 }, { 25113, 10, -4 }, { -34653, 10, -4 }, { -23531, 10, -4 }, { -6543, 10, -4 }, { -18526, 10, -4 }, { -25367, 10, -4 }, { -12985, 10, -4 } }, z { { -16624, 10, -4 }, { -26648, 10, -4 }, { -28715, 10, -4 }, { -16469, 10, -4 }, { 30687, 10, -4 }, { 26103, 10, -4 }, { 13841, 10, -4 }, { 26984, 10, -4 }, { 19516, 10, -4 }, { -22, 10, -4 }, { -1525, 10, -4 }, { 614, 10, -4 }, { -26, 10, -2 }, { -10116, 10, -4 }, { -11928, 10, -4 }, { -5274, 10, -4 }, { 1864, 10, -4 }, { -4788, 10, -4 }, { 7017, 10, -4 }, { -10228, 10, -4 }, { 21612, 10, -4 }, { -1797, 10, -4 }, { -4556, 10, -4 }, { -4861, 10, -4 }, { -2431, 10, -4 }, { 234, 10, -4 }, { -7727, 10, -4 }, { 9219, 10, -4 }, { 9166, 10, -4 }, { 2522, 10, -4 }, { -15006, 10, -4 }, { 6105, 10, -4 }, { -20984, 10, -4 }, { 337, 10, -4 }, { 23626, 10, -4 }, { -486, 10, -4 }, { 14353, 10, -4 }, { -4974, 10, -4 }, { 16844, 10, -4 }, { -23992, 10, -4 }, { -13742, 10, -4 }, { 11522, 10, -4 }, { -7804, 10, -4 }, { 443, 10, -4 }, { -1965, 10, -3 }, { 20336, 10, -4 }, { -19577, 10, -4 }, { -21724, 10, -4 }, { -4253, 10, -4 }, { 3297, 10, -4 }, { -13384, 10, -4 }, { 9029, 10, -4 }, { -7573, 10, -4 }, { -12857, 10, -4 }, { 3237, 10, -4 }, { 6596, 10, -4 }, { -19779, 10, -4 }, { -3261, 10, -4 }, { 22626, 10, -4 }, { 27565, 10, -4 }, { -6743, 10, -4 }, { 36244, 10, -4 }, { 2114, 10, -4 }, { -17699, 10, -4 }, { -23454, 10, -4 }, { -13786, 10, -4 }, { -2914, 10, -3 }, { 2529, 10, -4 }, { -10432, 10, -4 }, { 2552, 10, -4 }, { 26413, 10, -4 }, { 24473, 10, -4 }, { 31261, 10, -4 }, { 22866, 10, -4 }, { -115, 10, -2 }, { 7366, 10, -4 }, { 23502, 10, -4 }, { 2, 10, 0 }, { 18436, 10, -4 }, { -34313, 10, -4 }, { -1767, 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 "03878FA800000001" }, { 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 { 1670213, 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 { 55906, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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"57527358 35 16951424289522475485", "57527452 28 17489582382078449469", "6009941 240 17603586330744757627", "6086070 43 17703220827965068626", "6691757 9 17632300094580135974", "70634741 139 17822300118637478320", "9896288 288 17845103874087046089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 86408, 10, -2 }, { 214, 10, -1 }, { 366, 10, -2 }, { 25, 10, -1 }, { 42, 10, 0 }, { 29, 10, -2 }, { -57, 10, -2 }, { -48, 10, -2 }, { 534, 10, -2 }, { -483, 10, -2 }, { -2, 10, -1 }, { -377, 10, -2 }, { 75, 10, -2 }, { 24, 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 { 1880054, 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 { 4746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 24, 5, 12, 15, 8, 21, 10, 31, 16, 3, 18, 30, 17, 26, 23, 2, 22, 29, 28, 7, 14, 4, 20, 19, 27, 25, 13, 11, 9 } } } } }, 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 { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "16 0.37", "17 0.27", "18 0.27", "19 0.37", "2 -0.34", "21 0.28", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.14", "33 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 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