PC-Compounds ::= { { id { id cid 57825374 }, 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 }, element { 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 23, 14, 20, 28, 8, 9, 12, 10, 11, 14, 12, 17, 15, 17, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 15, 16, 18, 19, 20, 37, 21, 38, 39, 40, 22, 41, 22, 23, 24, 42, 25, 26, 43, 27, 44, 27, 45, 46, 47, 48, 49 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 27012, 10, -4 }, { -50988, 10, -4 }, { -21641, 10, -4 }, { -13424, 10, -4 }, { -37931, 10, -4 }, { 9897, 10, -4 }, { 23526, 10, -4 }, { -16931, 10, -4 }, { -19597, 10, -4 }, { -32109, 10, -4 }, { -34717, 10, -4 }, { -952, 10, -4 }, { -37, 10, -3 }, { -46064, 10, -4 }, { 12482, 10, -4 }, { -11847, 10, -4 }, { 21634, 10, -4 }, { -48813, 10, -4 }, { 13466, 10, -4 }, { -10572, 10, -4 }, { 33505, 10, -4 }, { 2101, 10, -4 }, { 35792, 10, -4 }, { 42738, 10, -4 }, { 47311, 10, -4 }, { 5426, 10, -3 }, { 56547, 10, -4 }, { -34314, 10, -4 }, { -12343, 10, -4 }, { -1303, 10, -3 }, { -17536, 10, -4 }, { -15266, 10, -4 }, { -3453, 10, -3 }, { -36596, 10, -4 }, { -3926, 10, -3 }, { -39115, 10, -4 }, { -21547, 10, -4 }, { -39465, 10, -4 }, { -54027, 10, -4 }, { -55224, 10, -4 }, { 2327, 10, -3 }, { 325, 10, -3 }, { 41114, 10, -4 }, { 4909, 10, -3 }, { 61447, 10, -4 }, { 65515, 10, -4 }, { -41991, 10, -4 }, { -35855, 10, -4 }, { -35717, 10, -4 } }, y { { -18513, 10, -4 }, { -32436, 10, -4 }, { 45915, 10, -4 }, { -4158, 10, -4 }, { -18146, 10, -4 }, { -5788, 10, -4 }, { 14054, 10, -4 }, { -1256, 10, -3 }, { -7903, 10, -4 }, { -13937, 10, -4 }, { -9313, 10, -4 }, { 2179, 10, -4 }, { 16069, 10, -4 }, { -29282, 10, -4 }, { 21717, 10, -4 }, { 2418, 10, -3 }, { 719, 10, -4 }, { -37829, 10, -4 }, { 35591, 10, -4 }, { 38017, 10, -4 }, { -742, 10, -3 }, { 43726, 10, -4 }, { -16865, 10, -4 }, { -5832, 10, -4 }, { -24723, 10, -4 }, { -13688, 10, -4 }, { -23135, 10, -4 }, { 39362, 10, -4 }, { -22451, 10, -4 }, { -8171, 10, -4 }, { -376, 10, -4 }, { -17394, 10, -4 }, { -20815, 10, -4 }, { -4245, 10, -4 }, { 432, 10, -4 }, { -12998, 10, -4 }, { 19359, 10, -4 }, { -41871, 10, -4 }, { -31998, 10, -4 }, { -46229, 10, -4 }, { 40307, 10, -4 }, { 54518, 10, -4 }, { 1456, 10, -4 }, { -32077, 10, -4 }, { -12458, 10, -4 }, { -29254, 10, -4 }, { 47163, 10, -4 }, { 32981, 10, -4 }, { 33924, 10, -4 } }, z { { 18734, 10, -4 }, { 11382, 10, -4 }, { 933, 10, -4 }, { -148, 10, -3 }, { -1436, 10, -4 }, { -1393, 10, -4 }, { -289, 10, -4 }, { -13012, 10, -4 }, { 11344, 10, -4 }, { -14193, 10, -4 }, { 9744, 10, -4 }, { -1082, 10, -4 }, { -383, 10, -4 }, { 52, 10, -3 }, { 5, 10, -4 }, { -72, 10, -4 }, { -973, 10, -4 }, { -11593, 10, -4 }, { 71, 10, -3 }, { 629, 10, -4 }, { -1275, 10, -4 }, { 1021, 10, -4 }, { 8731, 10, -4 }, { -11608, 10, -4 }, { 8403, 10, -4 }, { -11936, 10, -4 }, { -1931, 10, -4 }, { 499, 10, -4 }, { -11796, 10, -4 }, { -22273, 10, -4 }, { 19049, 10, -4 }, { 14745, 10, -4 }, { -22313, 10, -4 }, { -16696, 10, -4 }, { 7581, 10, -4 }, { 19064, 10, -4 }, { -46, 10, -3 }, { -15566, 10, -4 }, { -19229, 10, -4 }, { -8743, 10, -4 }, { 1027, 10, -4 }, { 1571, 10, -4 }, { -19516, 10, -4 }, { 16193, 10, -4 }, { -19985, 10, -4 }, { -2187, 10, -4 }, { 846, 10, -4 }, { 9268, 10, -4 }, { -8905, 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 "0372585E00000003" }, { 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 { 1048082, 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 { 40773, 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 { "10074138 170 17978203003318040994", "102385 1 18411980282010036032", "10411042 1 18411420643507190918", "10622 236 17413294017247376623", "1100329 8 18265895761345043857", "11578080 2 17774704429203621296", "11763715 3 18264227892742061876", "11991303 11 17971477295487361261", "12107183 9 18270697441178389011", "12553582 1 18411134745073049830", "12788726 201 18190177888797287043", "13009979 54 17916884515721945539", "13052359 8 18122341281312607661", "13140716 1 18340200783341644232", "13533116 47 18120940774672799187", "13692114 37 18127116491073297913", "13785724 45 18341907328351032223", "138480 1 15312379608097959916", "13911987 19 17538586682851777660", "13955234 65 17836087045588850155", "14674994 50 17559941165768362285", "14790565 3 17618789055159204648", "14844126 61 18191587441292472154", "14866123 147 18193835942803544547", "15042514 8 18267026042075830164", "15131766 46 15795724211710687590", "17492 89 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"Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53729, 10, -2 }, { 108, 10, -1 }, { 63, 10, -1 }, { 116, 10, -2 }, { 525, 10, -2 }, { 647, 10, -2 }, { 3, 10, -2 }, { -151, 10, -1 }, { -69, 10, -2 }, { -726, 10, -2 }, { 11, 10, -2 }, { 1, 10, -2 }, { -96, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1175529, 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 { 2921, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 22, 15, 12, 18, 7, 17, 5, 20, 21, 9, 8, 19, 6, 1, 11, 13, 16, 14, 4, 2 } } } } }, 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 { "33", "1 -0.19", "10 0.3", "11 0.3", "12 0.41", "14 0.57", "15 0.31", "16 -0.15", "17 0.62", "18 0.06", "19 -0.15", "2 -0.57", "20 0.08", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.36", "37 0.15", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 52, 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 acceptor", "3 4 6 12 cation", "3 6 7 17 cation", "6 13 15 16 19 20 22 rings", "6 21 23 24 25 26 27 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 13 15 17 rings" } } }, count { heavy-atom 28, 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 } } }