PC-Compounds ::= { { id { id cid 60194069 }, 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 { f, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 31, 22, 63, 19, 30, 36, 9, 13, 20, 15, 16, 19, 14, 21, 49, 9, 10, 11, 12, 37, 38, 15, 39, 40, 16, 41, 42, 14, 17, 14, 22, 43, 44, 45, 46, 47, 21, 26, 19, 23, 24, 48, 28, 50, 51, 27, 52, 53, 25, 54, 55, 25, 56, 57, 58, 59, 29, 60, 30, 61, 31, 32, 30, 62, 33, 34, 64, 35, 65, 35, 66, 67, 68, 69, 70 }, order { 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, double, single, single, 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, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 22, below 43, 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 }, conformers { { x { { 19996, 10, -4 }, { -24212, 10, -4 }, { 24434, 10, -4 }, { -70826, 10, -4 }, { 2694, 10, -4 }, { 14287, 10, -4 }, { -34637, 10, -4 }, { -4102, 10, -4 }, { 4064, 10, -4 }, { -3096, 10, -4 }, { 1739, 10, -4 }, { -18353, 10, -4 }, { -11279, 10, -4 }, { -2113, 10, -3 }, { 17, 10, -2 }, { 14948, 10, -4 }, { -3075, 10, -3 }, { 37721, 10, -4 }, { 24994, 10, -4 }, { 12228, 10, -4 }, { -40728, 10, -4 }, { -13332, 10, -4 }, { 50319, 10, -4 }, { 45888, 10, -4 }, { 58527, 10, -4 }, { -34626, 10, -4 }, { -5425, 10, -3 }, { 26113, 10, -4 }, { -48104, 10, -4 }, { -57766, 10, -4 }, { 29268, 10, -4 }, { 35829, 10, -4 }, { 42138, 10, -4 }, { 487, 10, -2 }, { 51855, 10, -4 }, { -80248, 10, -4 }, { 14552, 10, -4 }, { 774, 10, -4 }, { 4066, 10, -4 }, { -12612, 10, -4 }, { -5454, 10, -4 }, { 3112, 10, -4 }, { -13185, 10, -4 }, { 2853, 10, -4 }, { -5562, 10, -4 }, { 17971, 10, -4 }, { 22711, 10, -4 }, { 35626, 10, -4 }, { -3944, 10, -3 }, { 9496, 10, -4 }, { 12266, 10, -4 }, { -4737, 10, -4 }, { -15457, 10, -4 }, { 52264, 10, -4 }, { 51108, 10, -4 }, { 45255, 10, -4 }, { 44443, 10, -4 }, { 61538, 10, -4 }, { 67231, 10, -4 }, { -27329, 10, -4 }, { -61277, 10, -4 }, { -5097, 10, -3 }, { -25518, 10, -4 }, { 33522, 10, -4 }, { 44589, 10, -4 }, { 56262, 10, -4 }, { 61874, 10, -4 }, { -90113, 10, -4 }, { -80729, 10, -4 }, { -78335, 10, -4 } }, y { { -38347, 10, -4 }, { -44143, 10, -4 }, { 46317, 10, -4 }, { 16133, 10, -4 }, { -20067, 10, -4 }, { 2718, 10, -3 }, { -15697, 10, -4 }, { 4542, 10, -4 }, { -7002, 10, -4 }, { 17102, 10, -4 }, { 7562, 10, -4 }, { -479, 10, -4 }, { -25236, 10, -4 }, { -14029, 10, -4 }, { 29648, 10, -4 }, { 15206, 10, -4 }, { 6276, 10, -4 }, { 32815, 10, -4 }, { 36179, 10, -4 }, { -29596, 10, -4 }, { -3522, 10, -4 }, { -36041, 10, -4 }, { 4126, 10, -3 }, { 20519, 10, -4 }, { 28409, 10, -4 }, { 19717, 10, -4 }, { -549, 10, -4 }, { -27673, 10, -4 }, { 22845, 10, -4 }, { 12841, 10, -4 }, { -32233, 10, -4 }, { -21319, 10, -4 }, { -30437, 10, -4 }, { -19525, 10, -4 }, { -24083, 10, -4 }, { 5429, 10, -4 }, { -3894, 10, -4 }, { -8035, 10, -4 }, { 15214, 10, -4 }, { 19236, 10, -4 }, { 13573, 10, -4 }, { -165, 10, -3 }, { -29397, 10, -4 }, { 37835, 10, -4 }, { 32979, 10, -4 }, { 18142, 10, -4 }, { 8673, 10, -4 }, { 32692, 10, -4 }, { -2459, 10, -3 }, { -4001, 10, -3 }, { -28992, 10, -4 }, { -42691, 10, -4 }, { -31693, 10, -4 }, { 49415, 10, -4 }, { 4511, 10, -3 }, { 18281, 10, -4 }, { 11304, 10, -4 }, { 26937, 10, -4 }, { 27058, 10, -4 }, { 27734, 10, -4 }, { -8789, 10, -4 }, { 33237, 10, -4 }, { -50812, 10, -4 }, { -17722, 10, -4 }, { -33983, 10, -4 }, { -14565, 10, -4 }, { -22676, 10, -4 }, { 9845, 10, -4 }, { 295, 10, -4 }, { -1473, 10, -4 } }, z { { -15003, 10, -4 }, { -1138, 10, -4 }, { 8057, 10, -4 }, { -548, 10, -3 }, { 5006, 10, -4 }, { -283, 10, -4 }, { 2435, 10, -4 }, { 4848, 10, -4 }, { 11854, 10, -4 }, { 14034, 10, -4 }, { -9244, 10, -4 }, { 329, 10, -3 }, { 5641, 10, -4 }, { 3661, 10, -4 }, { 6729, 10, -4 }, { -8677, 10, -4 }, { 895, 10, -4 }, { -7047, 10, -4 }, { 949, 10, -4 }, { 10795, 10, -4 }, { 477, 10, -4 }, { -508, 10, -3 }, { -4213, 10, -4 }, { -256, 10, -3 }, { -6569, 10, -4 }, { -97, 10, -3 }, { -1616, 10, -4 }, { 53, 10, -2 }, { -3101, 10, -4 }, { -3404, 10, -4 }, { -7499, 10, -4 }, { 13032, 10, -4 }, { -12566, 10, -4 }, { 7964, 10, -4 }, { -4835, 10, -4 }, { -5682, 10, -4 }, { 1223, 10, -3 }, { 22308, 10, -4 }, { 2215, 10, -3 }, { 19035, 10, -4 }, { -14983, 10, -4 }, { -15042, 10, -4 }, { 15641, 10, -4 }, { 13907, 10, -4 }, { -749, 10, -4 }, { -18782, 10, -4 }, { -4637, 10, -4 }, { -17853, 10, -4 }, { 2593, 10, -4 }, { 872, 10, -3 }, { 21771, 10, -4 }, { -6199, 10, -4 }, { -1492, 10, -3 }, { -1123, 10, -3 }, { 6021, 10, -4 }, { 8151, 10, -4 }, { -8252, 10, -4 }, { -17004, 10, -4 }, { -104, 10, -4 }, { -796, 10, -4 }, { -1763, 10, -4 }, { -4521, 10, -4 }, { -8092, 10, -4 }, { 23024, 10, -4 }, { -22534, 10, -4 }, { 13978, 10, -4 }, { -8784, 10, -4 }, { -7432, 10, -4 }, { 3983, 10, -4 }, { -1397, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967D1500000001" }, { 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 { 1023552, 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 { 66147, 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 { "10050765 1 18336264643673473651", "10190108 129 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"2019.06.18" }, value fvec { { 70104, 10, -2 }, { 1406, 10, -2 }, { 655, 10, -2 }, { 109, 10, -2 }, { 1682, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { 666, 10, -2 }, { 373, 10, -2 }, { -942, 10, -2 }, { 59, 10, -2 }, { -72, 10, -2 }, { -36, 10, -2 }, { 6, 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 { 153003, 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 { 3846, 10, -1 } } } } }, 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, 73, 25, 14, 72, 33, 77, 46, 66, 22, 49, 39, 71, 53, 5, 34, 76, 26, 36, 65, 60, 78, 38, 17, 47, 67, 68, 32, 21, 31, 41, 19, 3, 52, 61, 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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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "4 18 23 24 25 rings", "5 7 12 14 17 21 rings", "6 17 21 26 27 29 30 rings", "6 28 31 32 33 34 35 rings", "6 5 8 9 12 13 14 rings", "6 6 8 10 11 15 16 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }