PC-Compounds ::= { { id { id cid 74627811 }, 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 { s, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32 }, aid2 { 19, 23, 30, 30, 6, 7, 8, 19, 24, 11, 33, 34, 12, 13, 18, 35, 36, 15, 16, 17, 14, 15, 19, 21, 22, 16, 37, 17, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46, 30, 47, 48, 25, 49, 26, 50, 24, 28, 29, 27, 51, 27, 52, 55, 31, 53, 32, 54, 32, 56, 57 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 14, lbottom 19, right 15, rtop 9, rbottom 41, parity any, type planar } }, 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 { { -42822, 10, -4 }, { -2387, 10, -4 }, { -2818, 10, -4 }, { 42924, 10, -4 }, { -43992, 10, -4 }, { 50484, 10, -4 }, { 28874, 10, -4 }, { 49996, 10, -4 }, { 1081, 10, -4 }, { -20974, 10, -4 }, { 52636, 10, -4 }, { 22686, 10, -4 }, { 21166, 10, -4 }, { -14422, 10, -4 }, { -13556, 10, -4 }, { 8789, 10, -4 }, { 727, 10, -3 }, { 51151, 10, -4 }, { -35733, 10, -4 }, { -115, 10, -2 }, { 43341, 10, -4 }, { 63929, 10, -4 }, { -58469, 10, -4 }, { -57071, 10, -4 }, { 45339, 10, -4 }, { 65927, 10, -4 }, { 56632, 10, -4 }, { -7107, 10, -3 }, { -68715, 10, -4 }, { -4972, 10, -4 }, { -82432, 10, -4 }, { -81293, 10, -4 }, { 4554, 10, -3 }, { 60217, 10, -4 }, { 60059, 10, -4 }, { 45012, 10, -4 }, { 28543, 10, -4 }, { 25812, 10, -4 }, { -5155, 10, -4 }, { -20924, 10, -4 }, { -18446, 10, -4 }, { 4109, 10, -4 }, { 1392, 10, -4 }, { 41278, 10, -4 }, { 56427, 10, -4 }, { 56679, 10, -4 }, { -2084, 10, -3 }, { -4894, 10, -4 }, { 34505, 10, -4 }, { 71262, 10, -4 }, { 38098, 10, -4 }, { 74721, 10, -4 }, { -72036, 10, -4 }, { -67941, 10, -4 }, { 58188, 10, -4 }, { -92283, 10, -4 }, { -90242, 10, -4 } }, y { { -638, 10, -3 }, { 40942, 10, -4 }, { 33742, 10, -4 }, { -18274, 10, -4 }, { -554, 10, -4 }, { -10235, 10, -4 }, { -17221, 10, -4 }, { -27354, 10, -4 }, { -15141, 10, -4 }, { -314, 10, -3 }, { 3614, 10, -4 }, { -1329, 10, -3 }, { -20111, 10, -4 }, { 9722, 10, -4 }, { -14045, 10, -4 }, { -1225, 10, -3 }, { -19071, 10, -4 }, { -41038, 10, -4 }, { -3026, 10, -4 }, { 19581, 10, -4 }, { 13674, 10, -4 }, { 6398, 10, -4 }, { -4415, 10, -4 }, { -1314, 10, -4 }, { 26519, 10, -4 }, { 1924, 10, -3 }, { 29301, 10, -4 }, { -5536, 10, -4 }, { 731, 10, -4 }, { 32764, 10, -4 }, { -3464, 10, -4 }, { -37, 10, -3 }, { -9678, 10, -4 }, { -1487, 10, -3 }, { -23566, 10, -4 }, { -28299, 10, -4 }, { -10891, 10, -4 }, { -23289, 10, -4 }, { 7621, 10, -4 }, { 14547, 10, -4 }, { -23254, 10, -4 }, { -9161, 10, -4 }, { -21378, 10, -4 }, { -45396, 10, -4 }, { -40493, 10, -4 }, { -47858, 10, -4 }, { 2212, 10, -3 }, { 14925, 10, -4 }, { 11652, 10, -4 }, { -1335, 10, -4 }, { 3435, 10, -3 }, { 2141, 10, -3 }, { -7949, 10, -4 }, { 3153, 10, -4 }, { 39302, 10, -4 }, { -4284, 10, -4 }, { 1209, 10, -4 } }, z { { 14652, 10, -4 }, { 10127, 10, -4 }, { -11551, 10, -4 }, { -1124, 10, -4 }, { -10447, 10, -4 }, { -1052, 10, -3 }, { -512, 10, -4 }, { 7688, 10, -4 }, { 702, 10, -4 }, { -1496, 10, -4 }, { -5072, 10, -4 }, { 11356, 10, -4 }, { -11773, 10, -4 }, { -6166, 10, -4 }, { 134, 10, -3 }, { 11962, 10, -4 }, { -11165, 10, -4 }, { 1251, 10, -4 }, { -549, 10, -4 }, { 5166, 10, -4 }, { -7711, 10, -4 }, { 2627, 10, -4 }, { 7676, 10, -4 }, { -5885, 10, -4 }, { -2651, 10, -4 }, { 7689, 10, -4 }, { 5049, 10, -4 }, { 13767, 10, -4 }, { -13601, 10, -4 }, { 868, 10, -4 }, { 5905, 10, -4 }, { -7603, 10, -4 }, { -20303, 10, -4 }, { -12617, 10, -4 }, { 9824, 10, -4 }, { 17404, 10, -4 }, { 20193, 10, -4 }, { -2107, 10, -3 }, { -11646, 10, -4 }, { -13594, 10, -4 }, { 4474, 10, -4 }, { 21278, 10, -4 }, { -20017, 10, -4 }, { -613, 10, -4 }, { -8329, 10, -4 }, { 7787, 10, -4 }, { 10337, 10, -4 }, { 12574, 10, -4 }, { -13705, 10, -4 }, { 4748, 10, -4 }, { -4703, 10, -4 }, { 13682, 10, -4 }, { 24308, 10, -4 }, { -24163, 10, -4 }, { 899, 10, -3 }, { 10424, 10, -4 }, { -13561, 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 "0472BAE300000001" }, { 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 { 1007829, 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 { 45798, 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 { "10006869 2 18412258441893148230", "10638233 991 18202285805616369353", "12107698 1 18338233748544349362", "12166972 35 17676777478516429055", "12516196 113 18411139121945021495", "12838862 33 18268696363980338376", "13533116 47 18334016051978916286", "13560911 43 18336262358924601544", "13617811 41 18341887536783543176", "14461889 52 17240489134427340531", "14725015 67 18335692850387827272", "14840074 17 18060136561458254725", "14849402 71 18342462595151429545", "15183329 4 14908189659224982291", "15276724 80 18341049631892607013", "15890870 6 18336830918274518964", "16992787 43 18341051912373041553", "20157964 124 18411418415041649982", "20554085 129 16660637467094461145", "20721686 56 18408325484052166553", "21521721 280 18412548717116047283", "21792934 111 18335692810972823105", "23522609 53 17560539342895436875", "24771750 20 17755313601403433237", "34797466 226 18060707173422510958", "394071 54 18272099330549967177", "397830 11 18114471166291871467", "4093350 32 17847068783038175886", "437795 51 18334295405135735497", "5372103 7 15122368022768788890", "58083652 198 18411135802061792249", "9962374 69 18339350882429105598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64069, 10, -2 }, { 2152, 10, -2 }, { 397, 10, -2 }, { 126, 10, -2 }, { 2585, 10, -2 }, { 191, 10, -2 }, { -4, 10, -2 }, { -27, 10, -2 }, { -75, 10, -2 }, { -828, 10, -2 }, { -36, 10, -2 }, { 9, 10, -1 }, { -11, 10, -2 }, { 63, 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 { 1369185, 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 { 3562, 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 { 1, 20, 71, 116, 32, 75, 68, 112, 90, 82, 86, 69, 88, 94, 108, 109, 85, 106, 114, 30, 102, 62, 43, 66, 83, 89, 84, 115, 81, 107, 54, 57, 80, 17, 79, 73, 92, 105, 48, 95, 77, 27, 56, 33, 100, 93, 99, 104, 50, 26, 110, 111, 97, 76, 36, 59, 91, 74, 44, 98, 101, 51, 55, 52, 35, 24, 60, 103, 34, 72, 113, 19, 22, 41, 58, 29, 37, 63, 28, 70, 49, 87, 96, 16, 11, 21, 45, 64, 53, 38, 5, 8, 12, 65, 39, 67, 6, 40, 78, 4, 13, 42, 3, 31, 18, 15, 47, 46, 23, 7, 14, 25, 10, 61, 9, 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 { "45", "1 -0.08", "10 -0.09", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.18", "16 -0.15", "17 -0.15", "19 0.33", "2 -0.9", "20 -0.11", "21 -0.15", "22 -0.15", "23 0.04", "24 0.23", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 0.91", "31 -0.15", "32 -0.15", "37 0.15", "38 0.15", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.51", "7 0.1", "8 0.37", "9 0.03" } }, { 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 { 9, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 30 anion", "5 1 5 19 23 24 rings", "6 11 21 22 25 26 27 rings", "6 23 24 28 29 31 32 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }