PC-Compounds ::= { { id { id cid 69998625 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35 }, aid2 { 36, 36, 36, 16, 18, 26, 14, 15, 17, 18, 22, 20, 24, 55, 24, 30, 26, 28, 58, 12, 13, 16, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 19, 20, 21, 51, 52, 23, 53, 23, 54, 56, 25, 26, 27, 29, 57, 31, 32, 30, 59, 60, 34, 61, 35, 62, 34, 35, 36, 63, 64 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 61, 62, 63, 64 }, conformers { { x { { -53092, 10, -4 }, { -5474, 10, -3 }, { -5502, 10, -3 }, { 806, 10, -3 }, { 11855, 10, -4 }, { -40325, 10, -4 }, { 20628, 10, -4 }, { 2675, 10, -3 }, { 48648, 10, -4 }, { 7774, 10, -4 }, { -15785, 10, -4 }, { -28352, 10, -4 }, { -15665, 10, -4 }, { -41006, 10, -4 }, { -2874, 10, -3 }, { -3149, 10, -4 }, { -52695, 10, -4 }, { 20433, 10, -4 }, { 3178, 10, -3 }, { 31009, 10, -4 }, { 44122, 10, -4 }, { 32804, 10, -4 }, { 4473, 10, -3 }, { 3546, 10, -3 }, { 30174, 10, -4 }, { 15908, 10, -4 }, { 38991, 10, -4 }, { -6321, 10, -4 }, { 52631, 10, -4 }, { 56913, 10, -4 }, { -12673, 10, -4 }, { -13844, 10, -4 }, { -34075, 10, -4 }, { -26551, 10, -4 }, { -27721, 10, -4 }, { -48914, 10, -4 }, { -16067, 10, -4 }, { -27747, 10, -4 }, { -29016, 10, -4 }, { -7324, 10, -4 }, { -14138, 10, -4 }, { -49587, 10, -4 }, { -42438, 10, -4 }, { -29578, 10, -4 }, { -28319, 10, -4 }, { -3581, 10, -4 }, { -2455, 10, -4 }, { -61292, 10, -4 }, { -54482, 10, -4 }, { -52399, 10, -4 }, { 23737, 10, -4 }, { 40478, 10, -4 }, { 53343, 10, -4 }, { 32734, 10, -4 }, { 16789, 10, -4 }, { 54238, 10, -4 }, { 35371, 10, -4 }, { 12448, 10, -4 }, { 59689, 10, -4 }, { 6745, 10, -3 }, { -693, 10, -3 }, { -9656, 10, -4 }, { -31412, 10, -4 }, { -33409, 10, -4 } }, y { { 25293, 10, -4 }, { 30324, 10, -4 }, { 9524, 10, -4 }, { -22552, 10, -4 }, { 35246, 10, -4 }, { -31502, 10, -4 }, { -32355, 10, -4 }, { 1298, 10, -4 }, { 8649, 10, -4 }, { 19721, 10, -4 }, { -23821, 10, -4 }, { -28576, 10, -4 }, { -29506, 10, -4 }, { -2553, 10, -3 }, { -26435, 10, -4 }, { -2777, 10, -3 }, { -28946, 10, -4 }, { -25087, 10, -4 }, { -20237, 10, -4 }, { -12272, 10, -4 }, { -23026, 10, -4 }, { -34865, 10, -4 }, { -30473, 10, -4 }, { 11556, 10, -4 }, { 24142, 10, -4 }, { 26974, 10, -4 }, { 34405, 10, -4 }, { 20166, 10, -4 }, { 31806, 10, -4 }, { 18877, 10, -4 }, { 12102, 10, -4 }, { 28668, 10, -4 }, { 21041, 10, -4 }, { 12539, 10, -4 }, { 29105, 10, -4 }, { 21517, 10, -4 }, { -12887, 10, -4 }, { -39376, 10, -4 }, { -23676, 10, -4 }, { -25292, 10, -4 }, { -40375, 10, -4 }, { -29632, 10, -4 }, { -14662, 10, -4 }, { -15611, 10, -4 }, { -31211, 10, -4 }, { -23575, 10, -4 }, { -38705, 10, -4 }, { -33162, 10, -4 }, { -18237, 10, -4 }, { -3381, 10, -3 }, { -16938, 10, -4 }, { -12516, 10, -4 }, { -19497, 10, -4 }, { -40711, 10, -4 }, { 2798, 10, -4 }, { -32772, 10, -4 }, { 44462, 10, -4 }, { 13283, 10, -4 }, { 3965, 10, -3 }, { 16327, 10, -4 }, { 5415, 10, -4 }, { 35197, 10, -4 }, { 6199, 10, -4 }, { 3579, 10, -3 } }, z { { -20714, 10, -4 }, { 374, 10, -4 }, { -5951, 10, -4 }, { 56, 10, -4 }, { 14307, 10, -4 }, { 14832, 10, -4 }, { -16732, 10, -4 }, { 10827, 10, -4 }, { 7006, 10, -4 }, { -2808, 10, -4 }, { 751, 10, -4 }, { -6618, 10, -4 }, { 14982, 10, -4 }, { 1427, 10, -4 }, { 22312, 10, -4 }, { -6839, 10, -4 }, { 22209, 10, -4 }, { -5335, 10, -4 }, { 967, 10, -4 }, { 13528, 10, -4 }, { -4799, 10, -4 }, { -22044, 10, -4 }, { -16526, 10, -4 }, { 761, 10, -3 }, { 5237, 10, -4 }, { 5996, 10, -4 }, { 2036, 10, -4 }, { -4162, 10, -4 }, { 1317, 10, -4 }, { 3866, 10, -4 }, { -13606, 10, -4 }, { 3943, 10, -4 }, { -6839, 10, -4 }, { -14943, 10, -4 }, { 2605, 10, -4 }, { -8271, 10, -4 }, { 1617, 10, -4 }, { -8499, 10, -4 }, { -16405, 10, -4 }, { 20719, 10, -4 }, { 14675, 10, -4 }, { -4035, 10, -4 }, { 2054, 10, -4 }, { 23966, 10, -4 }, { 32177, 10, -4 }, { -16972, 10, -4 }, { -7505, 10, -4 }, { 16883, 10, -4 }, { 23716, 10, -4 }, { 32023, 10, -4 }, { 20295, 10, -4 }, { 19072, 10, -4 }, { -266, 10, -4 }, { -31184, 10, -4 }, { 972, 10, -3 }, { -21194, 10, -4 }, { 66, 10, -4 }, { -9163, 10, -4 }, { -1165, 10, -4 }, { 3431, 10, -4 }, { -19967, 10, -4 }, { 11467, 10, -4 }, { -2231, 10, -3 }, { 9009, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C182100000001" }, { 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 { 999606, 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 { 60946, 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 { "10049733 57 18411147930764917755", "10316853 100 18191590753213306089", "10864689 126 17833548994974195127", "11513181 2 18201434817612823471", "12156800 1 18044963343807469132", "12522641 33 18187630386125912061", "13751561 76 18271539640787706983", "14020679 6 17764610719677595737", "14725015 67 17831566587972366536", "14840074 17 17977672235728823322", "15264996 44 18196677265565337487", "15276724 80 17905328778107525220", "15406563 190 17973426982632555873", "15484559 13 17545304299222073181", "15968369 153 18201427090934417296", "16067689 134 17190381898622348589", "16112460 7 18341905043702679337", "17852330 162 18193018100571221044", "20764821 26 18412825759580701438", "20775438 99 18270380703591906454", "5081480 168 17702128927119594510", "5171179 24 18413113879009280975", "5309563 4 17687180203019509219", "53794403 172 18410572851602358532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6824, 10, -1 }, { 1241, 10, -2 }, { 678, 10, -2 }, { 178, 10, -2 }, { 259, 10, -2 }, { 45, 10, -2 }, { 2, 10, -2 }, { -314, 10, -2 }, { 73, 10, -2 }, { 45, 10, -2 }, { -6, 10, -1 }, { 114, 10, -2 }, { 135, 10, -2 }, { 568, 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 { 146462, 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 { 3768, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 75, 24, 31, 65, 63, 9, 39, 46, 67, 4, 43, 82, 2, 20, 19, 17, 79, 50, 68, 44, 72, 73, 52, 11, 27, 3, 38, 69, 56, 81, 77, 78, 57, 22, 25, 18, 70, 14, 47, 33, 8, 34, 58, 74, 30, 23, 42, 15, 32, 5, 13, 64, 59, 51, 80, 40, 45, 28, 10, 16, 71, 61, 12, 26, 66, 48, 62, 55, 6, 36, 21, 76, 49, 53, 41, 7, 83, 60, 54, 29, 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 { "45", "1 -0.34", "10 -0.55", "14 0.27", "15 0.27", "16 0.28", "17 0.27", "18 0.39", "19 -0.14", "2 -0.34", "20 0.51", "21 -0.15", "22 0.16", "23 -0.15", "24 0.41", "25 0.09", "26 0.54", "27 -0.15", "28 0.12", "29 -0.15", "3 -0.34", "30 0.16", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 1.16", "4 -0.36", "5 -0.57", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.62", "8 -0.87", "9 -0.62" } }, { 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 { 112, 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 { "12", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 acceptor", "6 28 31 32 33 34 35 rings", "6 6 11 12 13 14 15 rings", "6 7 18 19 21 22 23 rings", "6 9 24 25 27 29 30 rings" } } }, count { heavy-atom 36, 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 7 } } }