PC-Compounds ::= { { id { id cid 54006592 }, 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, 64, 65 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 19, 27, 30, 28, 31, 29, 32, 9, 10, 18, 13, 14, 15, 16, 17, 19, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 20, 21, 51, 22, 52, 23, 53, 24, 54, 25, 26, 28, 55, 27, 56, 29, 29, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 19, lbottom 51, right 21, rtop 22, rbottom 52, parity any, type planar }, planar { left 22, ltop 21, lbottom 53, right 23, rtop 24, rbottom 54, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -63983, 10, -4 }, { -9825, 10, -4 }, { 60552, 10, -4 }, { 77508, 10, -4 }, { 80392, 10, -4 }, { -75701, 10, -4 }, { -50155, 10, -4 }, { -23302, 10, -4 }, { -8078, 10, -3 }, { -80305, 10, -4 }, { -86271, 10, -4 }, { -9097, 10, -3 }, { -39518, 10, -4 }, { -47571, 10, -4 }, { -63214, 10, -4 }, { -25868, 10, -4 }, { -34026, 10, -4 }, { -67578, 10, -4 }, { -11555, 10, -4 }, { -346, 10, -4 }, { 11271, 10, -4 }, { 2282, 10, -3 }, { 3448, 10, -3 }, { 46497, 10, -4 }, { 56467, 10, -4 }, { 47912, 10, -4 }, { 59294, 10, -4 }, { 6785, 10, -3 }, { 69263, 10, -4 }, { 49908, 10, -4 }, { 75282, 10, -4 }, { 91473, 10, -4 }, { -72878, 10, -4 }, { -88699, 10, -4 }, { -84202, 10, -4 }, { -71773, 10, -4 }, { -78244, 10, -4 }, { -94253, 10, -4 }, { -100698, 10, -4 }, { -91965, 10, -4 }, { -41248, 10, -4 }, { -3929, 10, -3 }, { -47806, 10, -4 }, { -55336, 10, -4 }, { -70802, 10, -4 }, { -62793, 10, -4 }, { -25477, 10, -4 }, { -18084, 10, -4 }, { -32095, 10, -4 }, { -34016, 10, -4 }, { -1984, 10, -4 }, { 12352, 10, -4 }, { 2137, 10, -3 }, { 35441, 10, -4 }, { 54853, 10, -4 }, { 40174, 10, -4 }, { 5255, 10, -3 }, { 40505, 10, -4 }, { 48912, 10, -4 }, { 83949, 10, -4 }, { 74823, 10, -4 }, { 66506, 10, -4 }, { 99537, 10, -4 }, { 88718, 10, -4 }, { 95068, 10, -4 } }, y { { -742, 10, -4 }, { 35166, 10, -4 }, { -24675, 10, -4 }, { 1258, 10, -4 }, { -19735, 10, -4 }, { -13526, 10, -4 }, { 11544, 10, -4 }, { 20227, 10, -4 }, { -23164, 10, -4 }, { -16697, 10, -4 }, { -34522, 10, -4 }, { -27363, 10, -4 }, { 1763, 10, -4 }, { 24135, 10, -4 }, { 6113, 10, -4 }, { 7291, 10, -4 }, { 29994, 10, -4 }, { -2959, 10, -4 }, { 24176, 10, -4 }, { 14578, 10, -4 }, { 18025, 10, -4 }, { 9299, 10, -4 }, { 12741, 10, -4 }, { 4232, 10, -4 }, { 6748, 10, -4 }, { -6335, 10, -4 }, { -14388, 10, -4 }, { -1303, 10, -4 }, { -11869, 10, -4 }, { -26562, 10, -4 }, { 12247, 10, -4 }, { -15696, 10, -4 }, { -26349, 10, -4 }, { -18248, 10, -4 }, { -7802, 10, -4 }, { -2063, 10, -3 }, { -41558, 10, -4 }, { -40061, 10, -4 }, { -22643, 10, -4 }, { -34034, 10, -4 }, { -7516, 10, -4 }, { -812, 10, -4 }, { 22509, 10, -4 }, { 31492, 10, -4 }, { 14022, 10, -4 }, { 1156, 10, -4 }, { 8938, 10, -4 }, { 32, 10, -4 }, { 39099, 10, -4 }, { 32789, 10, -4 }, { 4959, 10, -4 }, { 27752, 10, -4 }, { -411, 10, -4 }, { 2246, 10, -3 }, { 15079, 10, -4 }, { -7884, 10, -4 }, { -35208, 10, -4 }, { -29048, 10, -4 }, { -18025, 10, -4 }, { 12823, 10, -4 }, { 21753, 10, -4 }, { 1062, 10, -3 }, { -22946, 10, -4 }, { -15542, 10, -4 }, { -5829, 10, -4 } }, z { { -20316, 10, -4 }, { 15456, 10, -4 }, { 16034, 10, -4 }, { -20483, 10, -4 }, { -2653, 10, -4 }, { -5051, 10, -4 }, { -1234, 10, -4 }, { 3821, 10, -4 }, { -14705, 10, -4 }, { 8432, 10, -4 }, { -6213, 10, -4 }, { 6387, 10, -4 }, { 1501, 10, -4 }, { 5905, 10, -4 }, { 2482, 10, -4 }, { -2631, 10, -4 }, { 1898, 10, -4 }, { -8741, 10, -4 }, { 10155, 10, -4 }, { 10573, 10, -4 }, { 4892, 10, -4 }, { 4793, 10, -4 }, { -901, 10, -4 }, { -1366, 10, -4 }, { -10793, 10, -4 }, { 7627, 10, -4 }, { 7194, 10, -4 }, { -11226, 10, -4 }, { -2232, 10, -4 }, { 25339, 10, -4 }, { -29302, 10, -4 }, { 5359, 10, -4 }, { -21568, 10, -4 }, { -20462, 10, -4 }, { 13462, 10, -4 }, { 14066, 10, -4 }, { -3696, 10, -4 }, { -11226, 10, -4 }, { 4548, 10, -4 }, { 14992, 10, -4 }, { -4073, 10, -4 }, { 12176, 10, -4 }, { 16763, 10, -4 }, { 3489, 10, -4 }, { 3038, 10, -4 }, { 12217, 10, -4 }, { -13469, 10, -4 }, { -166, 10, -4 }, { 7661, 10, -4 }, { -8711, 10, -4 }, { 15293, 10, -4 }, { 148, 10, -4 }, { 943, 10, -3 }, { -5704, 10, -4 }, { -17558, 10, -4 }, { 15033, 10, -4 }, { 31518, 10, -4 }, { 20298, 10, -4 }, { 3213, 10, -3 }, { -3597, 10, -3 }, { -23878, 10, -4 }, { -35651, 10, -4 }, { 3954, 10, -4 }, { 15951, 10, -4 }, { 2273, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0338134000000004" }, { 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 { 1087173, 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 { 45683, 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 { "10162869 55 17894349978573111108", "10883706 17 18334574667798529635", "11386260 185 16371012935873822156", "11475781 23 13406797709829220176", "11578821 258 8646474207527319790", "125118 31 9079117769153261145", "12539747 164 18409172104829471001", "12661589 4 18411125948931984130", "12758862 56 17918274260334701409", "13248334 5 17837487819636554569", "13627175 4 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18342454876883721023", "4173938 188 18341606015621540834", "4330586 98 18114190773466863250", "437795 150 17241334702525869771", "44389302 135 18268988675623949426", "44802255 64 14418135132819773689", "45377200 153 17632302280902781702", "54039377 194 18342177782493947661", "5470011 282 17821446876608791085", "5718773 13 18342734135567681625", "5937810 71 14273721942870208543", "636775 8 18201729456658754828" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61426, 10, -2 }, { 3516, 10, -2 }, { 375, 10, -2 }, { 181, 10, -2 }, { 1169, 10, -2 }, { 38, 10, -2 }, { -63, 10, -2 }, { 3353, 10, -2 }, { -1111, 10, -2 }, { 521, 10, -2 }, { 148, 10, -2 }, { -303, 10, -2 }, { 29, 10, -2 }, { -456, 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 { 1275531, 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 { 3516, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 75, 120, 117, 83, 94, 20, 77, 25, 98, 103, 115, 91, 90, 45, 85, 50, 87, 21, 34, 111, 65, 67, 60, 96, 104, 14, 76, 112, 88, 114, 41, 72, 79, 3, 110, 36, 109, 37, 78, 40, 59, 6, 38, 12, 119, 97, 73, 22, 108, 10, 69, 71, 89, 23, 80, 58, 9, 33, 47, 95, 70, 100, 118, 5, 64, 26, 7, 81, 62, 17, 49, 35, 54, 92, 99, 52, 55, 11, 13, 86, 101, 107, 51, 68, 28, 30, 57, 39, 15, 113, 105, 31, 102, 16, 1, 61, 66, 19, 93, 53, 74, 56, 48, 63, 2, 32, 84, 42, 106, 116, 46, 27, 29, 44, 82, 43, 24, 8, 18 } } } } }, 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 { "36", "1 -0.57", "10 0.3", "13 0.27", "14 0.27", "15 0.33", "16 0.3", "17 0.3", "18 0.57", "19 0.62", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.18", "24 0.03", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.08", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "4 -0.36", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.66", "7 -0.81", "8 -0.66", "9 0.3" } }, { 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 { 122, 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 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "5 6 9 10 11 12 rings", "6 24 25 26 27 28 29 rings", "6 7 8 13 14 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }