PC-Compounds ::= { { id { id cid 49795407 }, 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 }, element { cl, s, f, f, f, o, n, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 18, 21, 22, 22, 22, 23, 11, 35, 36, 14, 21, 21, 23, 40, 23, 24, 41, 12, 14, 30, 13, 31, 32, 15, 16, 18, 19, 33, 20, 34, 19, 20, 22, 37, 38, 39, 25, 26, 27, 28, 42, 29, 43, 29, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 14, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { -61014, 10, -4 }, { 2016, 10, -4 }, { 46222, 10, -4 }, { 61775, 10, -4 }, { 63154, 10, -4 }, { -26093, 10, -4 }, { 13954, 10, -4 }, { -389, 10, -4 }, { -18581, 10, -4 }, { -39266, 10, -4 }, { 20521, 10, -4 }, { 24659, 10, -4 }, { 32325, 10, -4 }, { 11754, 10, -4 }, { 25572, 10, -4 }, { 46243, 10, -4 }, { 46653, 10, -4 }, { 14802, 10, -4 }, { 32735, 10, -4 }, { 53408, 10, -4 }, { -6381, 10, -4 }, { 54309, 10, -4 }, { -27917, 10, -4 }, { -50662, 10, -4 }, { -61231, 10, -4 }, { -51173, 10, -4 }, { -72313, 10, -4 }, { -62256, 10, -4 }, { -72827, 10, -4 }, { 29706, 10, -4 }, { 15747, 10, -4 }, { 30687, 10, -4 }, { 14743, 10, -4 }, { 51621, 10, -4 }, { 20087, 10, -4 }, { 12591, 10, -4 }, { 23626, 10, -4 }, { 27284, 10, -4 }, { 64249, 10, -4 }, { -21281, 10, -4 }, { -39415, 10, -4 }, { -43498, 10, -4 }, { -80635, 10, -4 }, { -62672, 10, -4 }, { -81455, 10, -4 } }, y { { -16827, 10, -4 }, { 13775, 10, -4 }, { -35923, 10, -4 }, { -23214, 10, -4 }, { -2992, 10, -3 }, { 8348, 10, -4 }, { 42663, 10, -4 }, { 18564, 10, -4 }, { 6867, 10, -4 }, { -2147, 10, -4 }, { 30599, 10, -4 }, { 21181, 10, -4 }, { 9165, 10, -4 }, { 2372, 10, -3 }, { -2574, 10, -4 }, { 9664, 10, -4 }, { -13313, 10, -4 }, { 22088, 10, -4 }, { -13813, 10, -4 }, { -1575, 10, -4 }, { 13086, 10, -4 }, { -2532, 10, -3 }, { 4683, 10, -4 }, { -6145, 10, -4 }, { -12938, 10, -4 }, { -317, 10, -3 }, { -16756, 10, -4 }, { -6987, 10, -4 }, { -1378, 10, -3 }, { 3389, 10, -3 }, { 17955, 10, -4 }, { 26798, 10, -4 }, { -3175, 10, -4 }, { 18757, 10, -4 }, { 47236, 10, -4 }, { 49342, 10, -4 }, { 25255, 10, -4 }, { -22861, 10, -4 }, { -1088, 10, -4 }, { 3334, 10, -4 }, { -4571, 10, -4 }, { 203, 10, -3 }, { -22056, 10, -4 }, { -4678, 10, -4 }, { -16752, 10, -4 } }, z { { -22599, 10, -4 }, { -27739, 10, -4 }, { -4542, 10, -4 }, { -12871, 10, -4 }, { 7707, 10, -4 }, { 9142, 10, -4 }, { 8994, 10, -4 }, { -245, 10, -3 }, { -13064, 10, -4 }, { -7082, 10, -4 }, { 3781, 10, -4 }, { 15417, 10, -4 }, { 11025, 10, -4 }, { -6544, 10, -4 }, { 7683, 10, -4 }, { 10252, 10, -4 }, { 2798, 10, -4 }, { -19895, 10, -4 }, { 3571, 10, -4 }, { 6139, 10, -4 }, { -12789, 10, -4 }, { -163, 10, -3 }, { -2422, 10, -4 }, { 291, 10, -4 }, { -5766, 10, -4 }, { 13909, 10, -4 }, { 1796, 10, -4 }, { 2147, 10, -3 }, { 15415, 10, -4 }, { -1272, 10, -4 }, { 20985, 10, -4 }, { 22691, 10, -4 }, { 8337, 10, -4 }, { 12802, 10, -4 }, { 15731, 10, -4 }, { 1412, 10, -4 }, { -25272, 10, -4 }, { 103, 10, -3 }, { 5557, 10, -4 }, { -22204, 10, -4 }, { -16956, 10, -4 }, { 19437, 10, -4 }, { -2769, 10, -4 }, { 32076, 10, -4 }, { 21304, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D14F00000001" }, { 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 { 59504, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4064, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 18411707556904236102", "10319688 140 18335423504350904252", "10319926 262 16271940302449665285", "10669705 162 18262504906687412175", "10692045 39 14333135126696046724", "10864689 126 17822283553613762819", "10904742 38 7924471079896706574", "10951579 204 16952224588022023421", "11200772 71 11675173609129666097", "11399939 17 17987516094560318750", "11505856 67 15085526965034648901", "117089 54 18266464200694041302", "11954058 11 18409451405280968693", "12013929 27 17976836285883263910", "12522641 68 15582920585831441053", "12623949 98 18271812276922475078", "13533116 47 18338799030464656505", "13673619 4 18335138665960892748", "13782708 43 18261665978946549930", "13911852 28 18340762650556546830", "14251740 57 18114185293368174457", "14251764 30 18337953390079677146", "14289278 72 16415488159663175990", "15350500 185 12108086525789484758", "15510800 12 18113893853993731354", "16989378 47 17168154446120860807", "17492 54 14418143898193850440", "20505436 4 17200791391956477252", "20578428 11 15503230044776605141", "21304303 282 9294131606447381628", "21682296 61 18333732425471042531", "23559900 14 16878225380924404517", "2748736 6 9439394718510177418", "3459 39 14189574135346008861", "3886686 26 17196313828203602867", "393628 179 10954040199096854118", "46194498 28 17604144925891686548", "4756326 101 10200994989381244374", "543368 44 8718828687585404723", "58260988 114 17840312121399039546", "6823239 73 16515962678913503161", "7918774 8 17967814933581178791", "86090 222 18040431118054454251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55491, 10, -2 }, { 1951, 10, -2 }, { 375, 10, -2 }, { 21, 10, -1 }, { 2334, 10, -2 }, { 27, 10, -2 }, { 88, 10, -2 }, { -202, 10, -1 }, { -454, 10, -2 }, { -753, 10, -2 }, { 26, 10, -2 }, { 2, 10, 0 }, { 57, 10, -2 }, { 98, 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 { 1170656, 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 { 3164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 136, 137, 86, 31, 81, 46, 57, 125, 40, 80, 139, 138, 28, 123, 105, 11, 116, 69, 67, 26, 49, 110, 121, 111, 135, 142, 29, 85, 37, 70, 126, 77, 32, 140, 75, 60, 21, 104, 35, 42, 71, 124, 134, 38, 66, 14, 109, 118, 68, 59, 120, 20, 34, 47, 117, 45, 98, 19, 114, 8, 23, 127, 53, 122, 54, 97, 76, 50, 65, 130, 129, 93, 10, 100, 56, 58, 131, 89, 55, 119, 90, 141, 107, 115, 91, 101, 44, 3, 12, 78, 112, 33, 62, 6, 72, 25, 132, 64, 92, 95, 88, 113, 27, 128, 52, 106, 74, 133, 9, 7, 96, 41, 103, 82, 108, 99, 39, 94, 13, 87, 30, 15, 83, 73, 43, 16, 63, 61, 48, 17, 2, 79, 4, 102, 51, 84, 36, 24, 5, 18, 22 } } } } }, 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 { "42", "1 -0.18", "10 -0.55", "11 0.45", "12 0.14", "13 -0.14", "14 0.05", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.11", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.44", "22 1.16", "23 0.69", "24 0.12", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "33 0.15", "34 0.15", "35 0.36", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.34", "6 -0.57", "7 -0.99", "8 -0.57", "9 -0.49" } }, { 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 { 8, 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 { "8", "1 10 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "5 2 8 14 18 21 rings", "6 13 15 16 17 19 20 rings", "6 24 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }