PC-Compounds ::= { { id { id cid 53364494 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 21, 13, 6, 7, 10, 8, 9, 13, 14, 15, 8, 33, 34, 9, 35, 36, 37, 38, 39, 40, 11, 12, 14, 16, 15, 41, 17, 19, 18, 42, 20, 43, 20, 44, 45, 46, 47, 48, 22, 23, 25, 49, 26, 50, 25, 26, 27, 51, 52, 28, 29, 30, 53, 31, 54, 32, 55, 32, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 14978, 10, -4 }, { 14204, 10, -4 }, { -32195, 10, -4 }, { -5355, 10, -4 }, { -71088, 10, -4 }, { -2355, 10, -3 }, { -25357, 10, -4 }, { -12268, 10, -4 }, { -14024, 10, -4 }, { -45302, 10, -4 }, { -55844, 10, -4 }, { -47676, 10, -4 }, { 8418, 10, 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10, -4 }, { -3939, 10, -4 }, { -8638, 10, -4 }, { 15434, 10, -4 }, { -5101, 10, -4 }, { 18613, 10, -4 }, { 699, 10, -4 }, { -1031, 10, -4 }, { 106, 10, -4 }, { 7971, 10, -4 }, { -336, 10, -3 }, { -2217, 10, -4 }, { -489, 10, -4 }, { -5078, 10, -4 }, { -2241, 10, -4 }, { -2935, 10, -4 }, { -4539, 10, -4 }, { -3629, 10, -4 }, { -6348, 10, -4 }, { -378, 10, -4 }, { -2569, 10, -4 }, { -5818, 10, -4 }, { 152, 10, -4 }, { -2014, 10, -4 }, { 995, 10, -3 }, { -13439, 10, -4 }, { 10489, 10, -4 }, { -12903, 10, -4 }, { -938, 10, -4 }, { -11934, 10, -4 }, { -17006, 10, -4 }, { 23852, 10, -4 }, { 14269, 10, -4 }, { -3043, 10, -4 }, { -13561, 10, -4 }, { 27242, 10, -4 }, { 2119, 10, -3 }, { 1348, 10, -4 }, { 1331, 10, -4 }, { -6891, 10, -4 }, { -1807, 10, -4 }, { -11062, 10, -4 }, { -4812, 10, -4 }, { 6506, 10, -4 }, { -5916, 10, -4 }, { -8889, 10, -4 }, { 1745, 10, -4 }, { -7965, 10, -4 }, { 2702, 10, -4 }, { 18952, 10, -4 }, { -22847, 10, -4 }, { 19804, 10, -4 }, { -21799, 10, -4 }, { -52, 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 "032E470E00000001" }, { 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 { 1186937, 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 { 4063, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 17203331134555436875", "10162869 55 18040713710039237350", "10533779 47 13479132337990554392", "10595046 47 18334292038155915995", "10669705 176 18272655614909174886", "10670039 82 18333726914912255885", "11135926 11 15841555158516309029", "11315181 36 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fvec { { 63186, 10, -2 }, { 3337, 10, -2 }, { 223, 10, -2 }, { 119, 10, -2 }, { 4053, 10, -2 }, { 124, 10, -2 }, { 38, 10, -2 }, { 425, 10, -2 }, { -62, 10, -1 }, { -734, 10, -2 }, { -32, 10, -2 }, { 113, 10, -2 }, { 1, 10, -2 }, { 14, 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 { 1394041, 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 { 3386, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 20, 55, 3, 48, 49, 11, 24, 69, 5, 71, 85, 4, 88, 79, 83, 63, 53, 38, 29, 70, 31, 58, 52, 37, 47, 80, 9, 30, 43, 42, 84, 67, 12, 60, 57, 75, 36, 87, 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"ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 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 { "8", "1 2 acceptor", "1 3 cation", "1 5 acceptor", "6 11 14 16 17 18 20 rings", "6 21 22 23 24 25 26 rings", "6 27 28 29 30 31 32 rings", "6 3 4 6 7 8 9 rings", "6 5 10 11 12 14 15 rings" } } }, count { heavy-atom 32, 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 1 } } }