PC-Compounds ::= { { id { id cid 57402705 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 22, 25, 5, 11, 43, 11, 13, 14, 12, 13, 6, 7, 32, 8, 33, 34, 9, 35, 36, 10, 37, 38, 10, 39, 40, 41, 42, 12, 15, 16, 17, 44, 19, 20, 18, 45, 18, 21, 46, 22, 47, 23, 48, 49, 50, 51, 24, 24, 52, 53, 26, 54, 55, 27, 28, 29, 56, 30, 57, 31, 58, 31, 59, 60 }, order { single, 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, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, 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, 58, 59, 60 }, conformers { { x { { 32463, 10, -4 }, { -2227, 10, -3 }, { -33781, 10, -4 }, { -20811, 10, -4 }, { -957, 10, -3 }, { -3044, 10, -4 }, { -11608, 10, -4 }, { -10275, 10, -4 }, { -18799, 10, -4 }, { -11893, 10, -4 }, { -23402, 10, -4 }, { -15602, 10, -4 }, { -31755, 10, -4 }, { -44573, 10, -4 }, { -3556, 10, -4 }, { -41412, 10, -4 }, { -5371, 10, -3 }, { -51887, 10, -4 }, { 8735, 10, -4 }, { -4115, 10, -4 }, { -6565, 10, -3 }, { 20468, 10, -4 }, { 7618, 10, -4 }, { 19909, 10, -4 }, { 3231, 10, -3 }, { 46332, 10, -4 }, { 54328, 10, -4 }, { 51372, 10, -4 }, { 67365, 10, -4 }, { 64409, 10, -4 }, { 72405, 10, -4 }, { -2805, 10, -4 }, { 7321, 10, -4 }, { -2535, 10, -4 }, { -17238, 10, -4 }, { -1805, 10, -4 }, { -20139, 10, -4 }, { -4661, 10, -4 }, { -1907, 10, -3 }, { -29231, 10, -4 }, { -2025, 10, -4 }, { -17664, 10, -4 }, { -30095, 10, -4 }, { -45312, 10, -4 }, { -40216, 10, -4 }, { -59271, 10, -4 }, { 859, 10, -3 }, { -13615, 10, -4 }, { -65444, 10, -4 }, { -74891, 10, -4 }, { -66027, 10, -4 }, { 7184, 10, -4 }, { 29014, 10, -4 }, { 28351, 10, -4 }, { 26229, 10, -4 }, { 50526, 10, -4 }, { 45251, 10, -4 }, { 73593, 10, -4 }, { 68336, 10, -4 }, { 82556, 10, -4 } }, y { { 7867, 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}, { 14597, 10, -4 }, { -2994, 10, -4 }, { 24209, 10, -4 }, { -18114, 10, -4 }, { 20091, 10, -4 }, { -22088, 10, -4 }, { -3029, 10, -4 } }, z { { 9334, 10, -4 }, { 7276, 10, -4 }, { -3938, 10, -4 }, { 606, 10, -4 }, { 9531, 10, -4 }, { -3863, 10, -4 }, { 18281, 10, -4 }, { -11133, 10, -4 }, { 10931, 10, -4 }, { -2224, 10, -4 }, { 3711, 10, -4 }, { 636, 10, -3 }, { -5557, 10, -4 }, { -9379, 10, -4 }, { 14097, 10, -4 }, { -13259, 10, -4 }, { -16664, 10, -4 }, { -18565, 10, -4 }, { 7865, 10, -4 }, { 27873, 10, -4 }, { -22955, 10, -4 }, { 15409, 10, -4 }, { 35418, 10, -4 }, { 29186, 10, -4 }, { -4779, 10, -4 }, { -952, 10, -3 }, { -13499, 10, -4 }, { -9949, 10, -4 }, { -17906, 10, -4 }, { -14357, 10, -4 }, { -18332, 10, -4 }, { 15276, 10, -4 }, { -2004, 10, -4 }, { -10459, 10, -4 }, { 2733, 10, -3 }, { 21595, 10, -4 }, { -1448, 10, -3 }, { -20142, 10, -4 }, { 17341, 10, -4 }, { 9, 10, -1 }, { -135, 10, -4 }, { -7516, 10, -4 }, { 5427, 10, -4 }, { -7606, 10, -4 }, { -14771, 10, -4 }, { -24443, 10, -4 }, { -2883, 10, -4 }, { 32885, 10, -4 }, { -33828, 10, -4 }, { -19101, 10, -4 }, { -20907, 10, -4 }, { 46145, 10, -4 }, { 35115, 10, -4 }, { -9983, 10, -4 }, { -7376, 10, -4 }, { -13189, 10, -4 }, { -6854, 10, -4 }, { -20998, 10, -4 }, { -14686, 10, -4 }, { -21759, 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 "036BE55100000001" }, { 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 { 832822, 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 { 45788, 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 { "10369192 42 17968384455478583509", "107951 10 17967822638594882827", "11991303 11 18113614612432163007", "12166972 35 14908173170903301700", "12293681 25 17702373143011971002", "12373685 5 18260537954022178778", "12633046 712 17700991078038727968", "12895836 83 17967813855397058292", "12895837 130 17313965133199345332", "12977781 61 17343200120399375882", "13257819 37 18260544528915774751", "13690498 29 18120668074060975622", "14068700 675 13326847846917396388", "14114206 34 17988652835159847296", "14930077 153 17678473071332630668", "14931854 50 18201724999025819318", "15064981 113 18115860794739309860", "15183329 4 18187646860760265348", "15219462 58 16913413171633339641", "15840311 113 13696974123442096853", "19958102 18 18339652135876803558", "20642791 178 17974555902195955579", "20771845 171 17460848762921114819", "20775438 99 17768217439675419925", "21133410 230 18116460153089184531", "21344244 181 17845359102882529807", "21756936 100 16298396785644851080", "21781051 124 18334008420001256411", "22849339 104 18336542836551280659", "23366157 5 17611162885858445995", "23559900 14 18201155568019885288", "24180151 46 12175632792973335949", "3383291 50 17489863834932113862", "3729539 64 18130224856892972183", "4015057 19 17632577197232543360", "4058900 60 18117843205271116393", "437795 70 18125707131703864455", "4409770 3 18341626944037707558", "44802255 64 18113913653882870462", "484985 159 17915770693406012514", "5252454 2 13984946281469918176", "563151 40 18058182630807276921", "57527295 17 17845935113488093193", "58260988 647 16988277698682017655", "6608658 132 17240757363719921605", "6669772 16 17700944812608661106", "70634741 139 18197517301771641172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61715, 10, -2 }, { 1469, 10, -2 }, { 416, 10, -2 }, { 292, 10, -2 }, { 1823, 10, -2 }, { 643, 10, -2 }, { -208, 10, -2 }, { -542, 10, -2 }, { 1764, 10, -2 }, { -42, 10, -1 }, { -61, 10, -2 }, { 49, 10, -2 }, { -137, 10, -2 }, { 197, 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 { 1348739, 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 { 3345, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 101, 103, 94, 17, 93, 69, 105, 104, 33, 80, 26, 39, 90, 81, 3, 6, 68, 45, 66, 51, 86, 109, 46, 36, 110, 4, 72, 58, 76, 99, 29, 65, 12, 84, 23, 42, 107, 55, 27, 60, 7, 83, 49, 32, 44, 73, 19, 5, 102, 50, 98, 30, 2, 78, 70, 37, 59, 100, 41, 96, 9, 88, 74, 28, 8, 38, 106, 108, 75, 31, 15, 20, 11, 79, 87, 71, 77, 48, 82, 21, 24, 25, 91, 62, 13, 85, 22, 16, 47, 18, 92, 10, 53, 97, 64, 56, 95, 54, 40, 63, 57, 67, 34, 52, 43, 14, 89, 35 } } } } }, 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 { "39", "1 -0.36", "11 -0.07", "12 0.17", "13 0.14", "14 -0.18", "15 0.05", "16 -0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.85", "20 -0.15", "21 0.14", "22 0.08", "23 -0.15", "24 -0.15", "25 0.42", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.33", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.37", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15" } }, { 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 { 72, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "3 3 4 13 cation", "5 3 4 11 12 13 rings", "6 15 19 20 22 23 24 rings", "6 26 27 28 29 30 31 rings", "6 3 13 14 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 31, 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 } } }