PC-Compounds ::= { { id { id cid 67562855 }, 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 { cl, s, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34 }, aid2 { 35, 32, 35, 18, 9, 31, 13, 14, 15, 10, 18, 46, 19, 20, 23, 21, 57, 58, 26, 11, 12, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 16, 17, 45, 47, 48, 49, 50, 51, 52, 19, 21, 22, 24, 22, 25, 26, 53, 54, 27, 29, 28, 55, 30, 28, 56, 59, 60, 61, 62, 31, 63, 32, 33, 34, 64, 35, 65 }, order { single, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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, 65 }, conformers { { x { { 5768, 10, -3 }, { 34241, 10, -4 }, { -16179, 10, -4 }, { 9129, 10, -4 }, { 34451, 10, -4 }, { -193, 10, -3 }, { -27638, 10, -4 }, { -28226, 10, -4 }, { -2908, 10, -4 }, { 848, 10, -3 }, { 15667, 10, -4 }, { 18568, 10, -4 }, { 2481, 10, -3 }, { 27612, 10, -4 }, { 43438, 10, -4 }, { 35532, 10, -4 }, { 54063, 10, -4 }, { -1353, 10, -3 }, { -23364, 10, -4 }, { -3673, 10, -3 }, { -2975, 10, -3 }, { -38244, 10, -4 }, { -23086, 10, -4 }, { -4366, 10, -3 }, { -471, 10, -2 }, { -9406, 10, -4 }, { -52389, 10, -4 }, { -54099, 10, -4 }, { -42251, 10, -4 }, { -2034, 10, -4 }, { 9531, 10, -4 }, { 20611, 10, -4 }, { 2206, 10, -3 }, { 34526, 10, -4 }, { 42127, 10, -4 }, { 3685, 10, -4 }, { 21718, 10, -4 }, { 8381, 10, -4 }, { 13413, 10, -4 }, { 24832, 10, -4 }, { 29928, 10, -4 }, { 18251, 10, -4 }, { 21593, 10, -4 }, { 35008, 10, -4 }, { 48714, 10, -4 }, { -501, 10, -4 }, { 32397, 10, -4 }, { 26809, 10, -4 }, { 42019, 10, -4 }, { 4999, 10, -3 }, { 59355, 10, -4 }, { 61529, 10, -4 }, { -22533, 10, -4 }, { -30374, 10, -4 }, { -48549, 10, -4 }, { -58027, 10, -4 }, { -33232, 10, -4 }, { -2197, 10, -3 }, { -60945, 10, -4 }, { -47421, 10, -4 }, { -31817, 10, -4 }, { -46951, 10, -4 }, { -4749, 10, -4 }, { 14653, 10, -4 }, { 37698, 10, -4 } }, y { { -404, 10, -2 }, { -32456, 10, -4 }, { 23106, 10, -4 }, { -23371, 10, -4 }, { 24598, 10, -4 }, { 23944, 10, -4 }, { -94, 10, -4 }, { 28147, 10, -4 }, { -18676, 10, -4 }, { 31714, 10, -4 }, { 40642, 10, -4 }, { 22663, 10, -4 }, { 32608, 10, -4 }, { 15227, 10, -4 }, { 17396, 10, -4 }, { 11109, 10, -4 }, { 26975, 10, -4 }, { 20262, 10, -4 }, { 12514, 10, -4 }, { -4534, 10, -4 }, { 16345, 10, -4 }, { 5652, 10, -4 }, { -7539, 10, -4 }, { -16665, 10, -4 }, { 3655, 10, -4 }, { -13631, 10, -4 }, { -18418, 10, -4 }, { -843, 10, -3 }, { -27743, 10, -4 }, { -14851, 10, -4 }, { -21037, 10, -4 }, { -24732, 10, -4 }, { -22853, 10, -4 }, { -27821, 10, -4 }, { -33309, 10, -4 }, { 38132, 10, -4 }, { 48043, 10, -4 }, { 46256, 10, -4 }, { 15389, 10, -4 }, { 28798, 10, -4 }, { 39837, 10, -4 }, { 26585, 10, -4 }, { 7901, 10, -4 }, { 9603, 10, -4 }, { 9499, 10, -4 }, { 20709, 10, -4 }, { 1836, 10, -3 }, { 5405, 10, -4 }, { 3991, 10, -4 }, { 34718, 10, -4 }, { 31922, 10, -4 }, { 21442, 10, -4 }, { -389, 10, -4 }, { -14732, 10, -4 }, { 11339, 10, -4 }, { -27658, 10, -4 }, { 30418, 10, -4 }, { 35424, 10, -4 }, { -10022, 10, -4 }, { -36763, 10, -4 }, { -30738, 10, -4 }, { -25098, 10, -4 }, { -11716, 10, -4 }, { -18171, 10, -4 }, { -27353, 10, -4 } }, z { { 8932, 10, -4 }, { -7476, 10, -4 }, { -23263, 10, -4 }, { -21976, 10, -4 }, { 446, 10, -4 }, { -4989, 10, -4 }, { -6813, 10, -4 }, { 14363, 10, -4 }, { -27092, 10, -4 }, { -11336, 10, -4 }, { -1194, 10, -4 }, { -18445, 10, -4 }, { 8108, 10, -4 }, { -8564, 10, -4 }, { 9464, 10, -4 }, { 20903, 10, -4 }, { 14762, 10, -4 }, { -11612, 10, -4 }, { -3616, 10, -4 }, { 2523, 10, -4 }, { 7953, 10, -4 }, { 11956, 10, -4 }, { -1838, 10, -3 }, { 3331, 10, -4 }, { 22732, 10, -4 }, { -16563, 10, -4 }, { 14106, 10, -4 }, { 23669, 10, -4 }, { -6589, 10, -4 }, { -4657, 10, -4 }, { -8608, 10, -4 }, { -567, 10, -4 }, { 13002, 10, -4 }, { 17792, 10, -4 }, { 7699, 10, -4 }, { -18829, 10, -4 }, { -6596, 10, -4 }, { 4782, 10, -4 }, { -24834, 10, -4 }, { -25055, 10, -4 }, { 14553, 10, -4 }, { 14486, 10, -4 }, { -3086, 10, -4 }, { -14397, 10, -4 }, { 3958, 10, -4 }, { 4534, 10, -4 }, { 285, 10, -2 }, { 17634, 10, -4 }, { 26166, 10, -4 }, { 21336, 10, -4 }, { 6539, 10, -4 }, { 20575, 10, -4 }, { -26685, 10, -4 }, { -21887, 10, -4 }, { 30273, 10, -4 }, { 15193, 10, -4 }, { 22903, 10, -4 }, { 11036, 10, -4 }, { 31959, 10, -4 }, { -3084, 10, -4 }, { -7857, 10, -4 }, { -16106, 10, -4 }, { 5321, 10, -4 }, { 19367, 10, -4 }, { 28133, 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 "0406ED6700000003" }, { 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 { 578824, 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 { 66064, 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 { "11578080 2 17603874390781780509", "12422481 6 18412821365475548072", "12633257 1 18121793737707109147", "12655387 17 17751353981544499169", "12741549 16 15116807499702694551", "13140716 1 17834109023901624436", "13583140 156 18048021991735323831", "14028597 1 17626936823009922399", "14040221 10 17131559332437148730", "14295346 376 18410862028231046806", "14363568 33 18411978036606036808", "14725015 67 17324904977089818293", "14950920 106 18409173177732590131", "14955137 171 18056206782605384126", "150020 26 18342171125126113344", "15064986 96 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-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 { 1476868, 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 { 3874, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 155, 117, 200, 74, 46, 190, 165, 185, 133, 184, 25, 62, 125, 16, 121, 29, 58, 37, 214, 178, 132, 152, 10, 98, 85, 157, 144, 23, 48, 206, 15, 135, 194, 47, 198, 140, 27, 150, 13, 118, 8, 213, 60, 45, 28, 1, 149, 130, 107, 111, 205, 192, 99, 77, 188, 103, 36, 81, 216, 203, 177, 212, 202, 199, 126, 44, 7, 164, 158, 131, 163, 55, 208, 167, 168, 123, 201, 64, 196, 17, 75, 2, 53, 173, 76, 174, 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0.14", "32 0.04", "33 -0.15", "34 -0.15", "35 0.16", "4 -0.02", "46 0.37", "5 -0.81", "55 0.15", "56 0.15", "57 0.4", "58 0.4", "59 0.15", "6 -0.73", "63 0.15", "64 0.15", "65 0.15", "7 0.05", "8 -0.88", "9 -0.41" } }, { 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 { 82, 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 { "13", "1 3 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 acceptor", "3 15 16 17 hydrophobe", "5 2 32 33 34 35 rings", "5 4 9 26 30 31 rings", "5 7 19 20 21 22 rings", "6 20 22 24 25 27 28 rings", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 35, 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 5 } } }