PC-Compounds ::= { { id { id cid 4391932 }, 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 { cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 15, 6, 9, 10, 7, 15, 32, 15, 17, 38, 7, 8, 23, 24, 25, 11, 12, 26, 27, 28, 29, 30, 31, 13, 33, 14, 34, 16, 35, 16, 36, 37, 18, 19, 20, 39, 21, 40, 22, 22, 41, 42 }, order { 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, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 23, 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 }, conformers { { x { { -5091, 10, -3 }, { -9498, 10, -4 }, { 21865, 10, -4 }, { 6277, 10, -4 }, { -14997, 10, -4 }, { 1756, 10, -3 }, { 11317, 10, -4 }, { 29019, 10, -4 }, { 1077, 10, -3 }, { 27124, 10, -4 }, { 41878, 10, -4 }, { 26275, 10, -4 }, { 52403, 10, -4 }, { 36799, 10, -4 }, { -6486, 10, -4 }, { 49863, 10, -4 }, { -28474, 10, -4 }, { -32457, 10, -4 }, { -37299, 10, -4 }, { -45712, 10, -4 }, { -50554, 10, -4 }, { -54761, 10, -4 }, { 9761, 10, -4 }, { 18933, 10, -4 }, { 3152, 10, -4 }, { 13324, 10, -4 }, { 8817, 10, -4 }, { 1549, 10, -4 }, { 2995, 10, -3 }, { 19643, 10, -4 }, { 36216, 10, -4 }, { 12755, 10, -4 }, { 44166, 10, -4 }, { 16152, 10, -4 }, { 62568, 10, -4 }, { 34822, 10, -4 }, { 58056, 10, -4 }, { -103, 10, -2 }, { -25368, 10, -4 }, { -3467, 10, -3 }, { -57644, 10, -4 }, { -65129, 10, -4 } }, y { { -22514, 10, -4 }, { 31012, 10, -4 }, { -2198, 10, -3 }, { 11506, 10, -4 }, { 3946, 10, -4 }, { -8479, 10, -4 }, { -161, 10, -3 }, { -61, 10, -3 }, { -29477, 10, -4 }, { -28979, 10, -4 }, { -2898, 10, -4 }, { 862, 10, -3 }, { 4326, 10, -4 }, { 15844, 10, -4 }, { 14823, 10, -4 }, { 13696, 10, -4 }, { 302, 10, -3 }, { -7998, 10, -4 }, { 13164, 10, -4 }, { -8902, 10, -4 }, { 12261, 10, -4 }, { 1227, 10, -4 }, { -9319, 10, -4 }, { -148, 10, -4 }, { -7144, 10, -4 }, { -40123, 10, -4 }, { -2647, 10, -3 }, { -28771, 10, -4 }, { -39215, 10, -4 }, { -29731, 10, -4 }, { -24715, 10, -4 }, { 19247, 10, -4 }, { -9867, 10, -4 }, { 10347, 10, -4 }, { 2711, 10, -4 }, { 23139, 10, -4 }, { 19333, 10, -4 }, { -5045, 10, -4 }, { -15865, 10, -4 }, { 21534, 10, -4 }, { 20062, 10, -4 }, { 638, 10, -4 } }, z { { 18035, 10, -4 }, { -5328, 10, -4 }, { -7724, 10, -4 }, { -13223, 10, -4 }, { -7062, 10, -4 }, { -4106, 10, -4 }, { -16354, 10, -4 }, { 2013, 10, -4 }, { -13605, 10, -4 }, { 3989, 10, -4 }, { -2488, 10, -4 }, { 11918, 10, -4 }, { 3134, 10, -4 }, { 1754, 10, -3 }, { -8647, 10, -4 }, { 13148, 10, -4 }, { -2726, 10, -4 }, { 4627, 10, -4 }, { -5976, 10, -4 }, { 8874, 10, -4 }, { -173, 10, -3 }, { 5695, 10, -4 }, { 362, 10, -3 }, { -24123, 10, -4 }, { -21025, 10, -4 }, { -14356, 10, -4 }, { -23944, 10, -4 }, { -7717, 10, -4 }, { 1225, 10, -4 }, { 1198, 10, -3 }, { 8283, 10, -4 }, { -14367, 10, -4 }, { -10495, 10, -4 }, { 15445, 10, -4 }, { -336, 10, -4 }, { 2534, 10, -3 }, { 17514, 10, -4 }, { -6603, 10, -4 }, { 709, 10, -3 }, { -12328, 10, -4 }, { -4346, 10, -4 }, { 8904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004303FC0000000E" }, { 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 { 788449, 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 { 30488, 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 18343300392915153948", "10366900 7 18342449318494666756", "11045977 3 18341893004334055816", "11370993 144 18058172726454182873", "11796584 16 17095241428242403467", "12596602 18 17132117974528127283", "12633257 1 17560792204341533143", "12892183 10 18201728327694135793", "13402501 40 18410292510190662514", "13533116 47 18199187287671303983", "13583140 156 18201997742423771701", "13911882 115 18410582764291795382", "14341114 176 18273498970271260552", "14386348 63 18334297543907986629", "14863182 85 18334871510373921166", "15338160 23 17549805021628199968", "15927050 60 17545612613571736284", "17349148 13 14562812106026812600", "1813 80 17095530565182626133", "18681886 176 18042988612798318156", "19784866 170 18412541011538302460", "1979834 28 18341624727966048879", "200 152 14201392763999538044", "20626108 58 17241048815931436277", "21033648 29 18059280016215160321", "21069387 34 13046221620205992332", "21315759 227 17676775391711345451", "21315763 178 15791724200782348201", "22122407 14 17060345111078592609", "22224240 67 18271235118884512888", "23557571 272 18259988145677192121", "23559900 14 18189903010790025311", "3004659 81 17386017177870020445", "339767 52 17967529091002458153", "350125 39 18340484461942104086", "392239 28 17988641947121930002", "394222 165 17170980302900618572", "474 4 15626229013578521557", "5104073 3 18338804390783886635", "6442390 28 18340763836563970230", "7288768 16 16769535413485947968", "7471813 234 14562529570272165462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44353, 10, -2 }, { 1249, 10, -2 }, { 302, 10, -2 }, { 153, 10, -2 }, { 667, 10, -2 }, { 111, 10, -2 }, { 23, 10, -2 }, { 25, 10, -2 }, { 612, 10, -2 }, { -11, 10, -2 }, { -3, 10, -1 }, { -39, 10, -2 }, { 18, 10, -2 }, { 279, 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 { 907353, 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 { 2586, 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 { 14, 176, 58, 139, 29, 44, 161, 148, 40, 131, 154, 27, 73, 170, 107, 60, 23, 61, 172, 150, 175, 136, 165, 147, 160, 31, 95, 52, 158, 112, 119, 141, 169, 146, 134, 24, 87, 106, 72, 59, 166, 105, 28, 101, 174, 76, 177, 163, 53, 143, 68, 41, 159, 7, 114, 46, 99, 162, 108, 171, 145, 151, 140, 103, 121, 67, 180, 118, 86, 43, 167, 84, 153, 122, 111, 142, 77, 132, 181, 26, 115, 130, 8, 50, 120, 30, 55, 83, 124, 123, 47, 75, 54, 56, 138, 48, 100, 157, 109, 104, 144, 98, 39, 18, 74, 97, 80, 155, 36, 182, 92, 102, 149, 15, 57, 173, 117, 125, 179, 90, 128, 113, 35, 85, 82, 135, 69, 133, 64, 91, 127, 93, 116, 5, 96, 79, 19, 178, 71, 81, 66, 126, 21, 164, 32, 11, 94, 62, 33, 42, 152, 49, 70, 34, 20, 45, 51, 6, 110, 1, 3, 156, 129, 25, 22, 168, 12, 4, 88, 38, 10, 137, 65, 2, 13, 37, 16, 9, 78, 89, 63, 17 } } } } }, 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 { "33", "1 -0.18", "10 0.27", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.5", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.18", "21 -0.15", "22 -0.15", "3 -0.81", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 0.41", "7 0.3", "8 -0.14", "9 0.27" } }, { 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 { 7, 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 8 11 12 13 14 16 rings" } } }, count { heavy-atom 22, 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 3 } } }