PC-Compounds ::= { { id { id cid 70850216 }, 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 }, element { f, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 26, 23, 31, 24, 32, 9, 12, 40, 15, 16, 17, 17, 18, 17, 19, 19, 25, 51, 10, 11, 34, 11, 35, 36, 37, 38, 13, 14, 39, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 20, 21, 20, 22, 23, 49, 24, 50, 24, 26, 27, 28, 29, 52, 30, 53, 30, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -26539, 10, -4 }, { -43908, 10, -4 }, { -56686, 10, -4 }, { 61009, 10, -4 }, { 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10, -4 }, { -61444, 10, -4 }, { -60529, 10, -4 }, { -74243, 10, -4 }, { 6796, 10, -4 }, { -10181, 10, -4 }, { -1908, 10, -4 } }, y { { -38334, 10, -4 }, { 42418, 10, -4 }, { 18005, 10, -4 }, { 14084, 10, -4 }, { 10136, 10, -4 }, { 20844, 10, -4 }, { -3, 10, -1 }, { -16147, 10, -4 }, { 5312, 10, -4 }, { 5843, 10, -4 }, { 1118, 10, -3 }, { 12291, 10, -4 }, { 24572, 10, -4 }, { -147, 10, -4 }, { 22585, 10, -4 }, { -2064, 10, -4 }, { 9265, 10, -4 }, { 2008, 10, -3 }, { -3407, 10, -4 }, { 7806, 10, -4 }, { 31528, 10, -4 }, { 7127, 10, -4 }, { 30935, 10, -4 }, { 18723, 10, -4 }, { -29088, 10, -4 }, { -40042, 10, -4 }, { -30986, 10, -4 }, { -52892, 10, -4 }, { -43836, 10, -4 }, { -54789, 10, -4 }, { 54514, 10, -4 }, { 16011, 10, -4 }, { -68527, 10, -4 }, { -4651, 10, -4 }, { 13005, 10, -4 }, { -3458, 10, -4 }, { 5461, 10, -4 }, { 21918, 10, -4 }, { 11124, 10, -4 }, { 12405, 10, -4 }, { 26478, 10, -4 }, { 33483, 10, -4 }, { -9204, 10, -4 }, { 771, 10, -4 }, { 31435, 10, -4 }, { 22216, 10, -4 }, { -4666, 10, -4 }, { -10558, 10, -4 }, { 40819, 10, -4 }, { -2302, 10, -4 }, { -16091, 10, -4 }, { -22635, 10, -4 }, { -61342, 10, -4 }, { -45188, 10, -4 }, { 62615, 10, -4 }, { 54422, 10, -4 }, { 56793, 10, -4 }, { 24254, 10, -4 }, { 6493, 10, -4 }, { 15729, 10, -4 }, { -7088, 10, -3 }, { -76021, 10, -4 }, { -69429, 10, -4 } }, z { { 20122, 10, -4 }, { -2014, 10, -4 }, { 1532, 10, -4 }, { -5412, 10, -4 }, { 586, 10, -4 }, { -297, 10, -4 }, { 2794, 10, -4 }, { 5026, 10, -4 }, { 389, 10, -4 }, { -4827, 10, -4 }, { 8843, 10, -4 }, { 1143, 10, -4 }, { -973, 10, -4 }, { -4391, 10, -4 }, { 5388, 10, -4 }, { 1937, 10, -4 }, { 1046, 10, -4 }, { 155, 10, -4 }, { 32, 10, -2 }, { 1941, 10, -4 }, { -1143, 10, -4 }, { 2398, 10, -4 }, { -7, 10, -2 }, { 1073, 10, -4 }, { 1396, 10, -4 }, { 9155, 10, -4 }, { -9994, 10, -4 }, { 5522, 10, -4 }, { -13624, 10, -4 }, { -5867, 10, -4 }, { -3796, 10, -4 }, { -10845, 10, -4 }, { -9764, 10, -4 }, { 3096, 10, -4 }, { -12589, 10, -4 }, { -5461, 10, -4 }, { 174, 10, -2 }, { 1024, 10, -3 }, { 11967, 10, -4 }, { -15429, 10, -4 }, { -11719, 10, -4 }, { 3324, 10, -4 }, { -2622, 10, -4 }, { -15273, 10, -4 }, { 2907, 10, -4 }, { 16317, 10, -4 }, { 12546, 10, -4 }, { -3147, 10, -4 }, { -2506, 10, -4 }, { 3706, 10, -4 }, { 11955, 10, -4 }, { -16278, 10, -4 }, { 11658, 10, -4 }, { -22526, 10, -4 }, { -4667, 10, -4 }, { -13126, 10, -4 }, { 493, 10, -3 }, { -17747, 10, -4 }, { -15362, 10, -4 }, { -8833, 10, -4 }, { -5184, 10, -4 }, { -6561, 10, -4 }, { -20638, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043916A800000006" }, { 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 { 125953, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50782, 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 17834675995095272517", "10411042 1 17905049505631327643", "10675989 125 17764876792943689480", "10864689 126 18268161864523425550", "10940486 97 18262523705807356636", "11377469 6 17315351681538481678", "11763715 3 17542241489313633148", "11991303 11 18260261988243693807", "12107183 9 17476379656569117259", "12758862 11 18343863347206196144", "12788726 201 18190169281772912515", "13540713 5 17626376824269264553", "13690498 29 18050591808876984444", "138480 1 17402051093744678515", "14844126 61 18264773327708515482", "15042514 8 18193280912701089377", "15230672 131 18337674110607098094", "15400415 2 18339643331183835828", "15439362 3 17906454329372664277", "15664445 248 17617094703123509962", "15705408 1 17761212120561342599", "15927050 60 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18335427803381254305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63521, 10, -2 }, { 1542, 10, -2 }, { 923, 10, -2 }, { 97, 10, -2 }, { 3822, 10, -2 }, { 1629, 10, -2 }, { -8, 10, -2 }, { -1789, 10, -2 }, { 72, 10, -2 }, { -13, 10, 0 }, { 157, 10, -2 }, { -31, 10, -2 }, { 94, 10, -2 }, { 142, 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 { 136982, 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 { 3515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 6, 38, 29, 20, 32, 51, 18, 12, 28, 15, 49, 45, 56, 22, 24, 39, 25, 46, 35, 53, 13, 47, 23, 11, 37, 58, 54, 7, 26, 21, 42, 33, 57, 3, 10, 16, 17, 5, 31, 44, 48, 8, 43, 50, 52, 14, 40, 41, 9, 55, 4, 27, 1, 2, 36, 19, 34, 30 } } } } }, 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 { "42", "1 -0.19", "10 -0.2", "11 -0.2", "12 0.27", "15 0.37", "16 0.37", "17 0.72", "18 0.31", "19 0.41", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.1", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.14", "31 0.28", "32 0.28", "33 0.14", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "38 0.1", "4 -0.79", "40 0.36", "49 0.15", "5 -0.84", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62", "8 -0.6", "9 0.06" } }, { 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 { 88, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 8 donor", "4 5 6 7 17 cation", "6 18 20 21 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 5 12 13 14 15 16 rings", "6 6 7 17 18 19 20 rings" } } }, count { heavy-atom 33, 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 3 } } }