PC-Compounds ::= { { id { id cid 17019827 }, 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 }, element { br, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 10, 11, 13, 10, 13, 15, 11, 13, 16, 9, 14, 27, 9, 10, 11, 12, 17, 18, 19, 20, 28, 29, 30, 31, 32, 33, 21, 34, 22, 35, 24, 25, 36, 23, 37, 23, 38, 39, 26, 40, 26, 41, 42 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -29916, 10, -4 }, { 16302, 10, -4 }, { 10987, 10, -4 }, { 53378, 10, -4 }, { 34938, 10, -4 }, { 32295, 10, -4 }, { -9336, 10, -4 }, { 12809, 10, -4 }, { -479, 10, -4 }, { 21215, 10, -4 }, { 18328, 10, -4 }, { -6157, 10, -4 }, { 41122, 10, -4 }, { -22648, 10, -4 }, { 43736, 10, -4 }, { 38603, 10, -4 }, { -984, 10, -3 }, { -7829, 10, -4 }, { -33078, 10, -4 }, { -25387, 10, -4 }, { -15196, 10, -4 }, { -13187, 10, -4 }, { -16871, 10, -4 }, { -46248, 10, -4 }, { -38556, 10, -4 }, { -48986, 10, -4 }, { -5798, 10, -4 }, { 48999, 10, -4 }, { 38257, 10, -4 }, { 51158, 10, -4 }, { 44432, 10, -4 }, { 31336, 10, -4 }, { 45459, 10, -4 }, { -8427, 10, -4 }, { -5018, 10, -4 }, { -1739, 10, -3 }, { -18019, 10, -4 }, { -1449, 10, -3 }, { -21031, 10, -4 }, { -54509, 10, -4 }, { -40686, 10, -4 }, { -59238, 10, -4 } }, y { { -16067, 10, -4 }, { 20824, 10, -4 }, { -26144, 10, -4 }, { -7304, 10, -4 }, { 6891, 10, -4 }, { -16848, 10, -4 }, { -11354, 10, -4 }, { -2579, 10, -4 }, { -1028, 10, -4 }, { 9547, 10, -4 }, { -16329, 10, -4 }, { 12622, 10, -4 }, { -5825, 10, -4 }, { -11967, 10, -4 }, { 18428, 10, -4 }, { -30024, 10, -4 }, { 18503, 10, -4 }, { 19621, 10, -4 }, { -13992, 10, -4 }, { -10507, 10, -4 }, { 31382, 10, -4 }, { 32498, 10, -4 }, { 38379, 10, -4 }, { -14558, 10, -4 }, { -11072, 10, -4 }, { -131, 10, -2 }, { -20004, 10, -4 }, { 20117, 10, -4 }, { 2748, 10, -3 }, { 16282, 10, -4 }, { -31309, 10, -4 }, { -38142, 10, -4 }, { -30485, 10, -4 }, { 13316, 10, -4 }, { 15166, 10, -4 }, { -9161, 10, -4 }, { 35981, 10, -4 }, { 37946, 10, -4 }, { 48411, 10, -4 }, { -16134, 10, -4 }, { -9989, 10, -4 }, { -13554, 10, -4 } }, z { { 26538, 10, -4 }, { -484, 10, -4 }, { 19, 10, -2 }, { -2044, 10, -4 }, { -171, 10, -3 }, { -142, 10, -4 }, { 3128, 10, -4 }, { 719, 10, -4 }, { 1758, 10, -4 }, { -549, 10, -4 }, { 897, 10, -4 }, { 1598, 10, -4 }, { -1387, 10, -4 }, { -1102, 10, -4 }, { -3426, 10, -4 }, { 9, 10, -3 }, { -10502, 10, -4 }, { 13548, 10, -4 }, { 7936, 10, -4 }, { -14701, 10, -4 }, { -10651, 10, -4 }, { 13399, 10, -4 }, { 1299, 10, -4 }, { 3375, 10, -4 }, { -19263, 10, -4 }, { -10224, 10, -4 }, { 7054, 10, -4 }, { 6022, 10, -4 }, { -616, 10, -3 }, { -11179, 10, -4 }, { -9089, 10, -4 }, { 89, 10, -3 }, { 8613, 10, -4 }, { -19946, 10, -4 }, { 23061, 10, -4 }, { -21938, 10, -4 }, { -20076, 10, -4 }, { 22703, 10, -4 }, { 1181, 10, -4 }, { 10263, 10, -4 }, { -29858, 10, -4 }, { -1378, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0103B3B300000001" }, { 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 { 1025198, 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 { 45671, 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 { "10165383 225 16603537908609311585", "104564 63 18412824655853143173", "1100329 8 17397538710782990282", "11045515 52 18410287051941200999", "11578080 2 17488157384226857593", "12236239 1 17703515497149981683", "12422481 6 17911829910909200465", "12553582 1 18341893047278603286", "12788726 201 18263350426554636075", "13004483 165 18341324522789869755", "13134695 92 18127408071891550973", "13140716 1 18050285070823569114", "13149001 5 16978734731926350359", "13544653 18 18339082691363111421", "13911987 19 18045794643454674844", "14178342 30 18195232331434879602", "14251757 17 17531516668259924759", "14790565 3 17977398452886422772", "14840074 17 18129392642512275286", "17357779 13 18409440410396565581", "17492 89 18340202969385331646", "1813 80 18200329825954404245", "200 152 18341890805321434182", "21033650 10 14635422703148380446", "21236236 1 18338798906221548710", "21641784 216 18261689124599415044", "221357 26 18336528509431444655", "23175994 123 18261394515923305535", "23526113 38 17969496186119264507", "23558518 356 18189059694008850104", "23559900 14 18267571430324332704", "25147074 1 18263085423157423662", "266924 87 18408881845584024836", "283562 15 18410009918664944618", "3027735 51 18338796693844282899", "3380486 145 18045513159788127467", "350125 39 18411424990652274488", "352729 6 17841431427729397976", "46194498 28 17460869846693713775", "463206 1 18268983370379002646", "5104073 3 18267015060825604498", "5171179 24 17916289701528215129", "57527295 17 18116968080342689999", "70251023 43 18341607084172351315", "7164475 11 18340765953623852284", "81228 2 18334570197053942297", "9709674 26 18336548205571591478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50846, 10, -2 }, { 885, 10, -2 }, { 405, 10, -2 }, { 153, 10, -2 }, { 454, 10, -2 }, { 326, 10, -2 }, { 52, 10, -2 }, { -588, 10, -2 }, { -151, 10, -2 }, { -24, 10, -2 }, { 48, 10, -2 }, { -238, 10, -2 }, { -28, 10, -2 }, { -3, 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 { 1099045, 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 { 2848, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 3, 2, 7, 6, 8, 4 } } } } }, 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 -0.11", "10 0.62", "11 0.62", "12 0.03", "13 0.69", "14 0.1", "15 0.3", "16 0.3", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.4", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.42", "6 -0.42", "7 -0.6", "8 0.03", "9 0.07" } }, { 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 { 34, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "6 12 17 18 21 22 23 rings", "6 14 19 20 24 25 26 rings", "6 5 6 8 10 11 13 rings" } } }, count { heavy-atom 26, 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 3 } } }