PC-Compounds ::= { { id { id cid 69071897 }, 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 }, element { cl, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 25, 14, 24, 8, 10, 16, 9, 11, 14, 15, 24, 43, 24, 26, 54, 9, 12, 13, 29, 30, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 15, 17, 41, 18, 19, 20, 21, 42, 22, 44, 23, 45, 46, 47, 48, 49, 50, 51, 25, 52, 25, 53, 27, 28, 55, 56, 57, 58, 59, 60, 61 }, order { single, double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 17, below 41, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -75609, 10, -4 }, { 20391, 10, -4 }, { 2948, 10, -3 }, { -23964, 10, -4 }, { 2141, 10, -4 }, { 34616, 10, -4 }, { 46296, 10, -4 }, { -18612, 10, -4 }, { -755, 10, -3 }, { -14269, 10, -4 }, { -3819, 10, -4 }, { -29385, 10, -4 }, { -1275, 10, -3 }, { 15685, 10, -4 }, { 24907, 10, -4 }, { -36193, 10, -4 }, { 3103, 10, -3 }, { -48033, 10, -4 }, { -36541, 10, -4 }, { 40237, 10, -4 }, { 38975, 10, -4 }, { -60221, 10, -4 }, { -48729, 10, -4 }, { 36191, 10, -4 }, { -60569, 10, -4 }, { 49972, 10, -4 }, { 41495, 10, -4 }, { 64829, 10, -4 }, { -2507, 10, -4 }, { -11943, 10, -4 }, { -9334, 10, -4 }, { -19327, 10, -4 }, { -8678, 10, -4 }, { 3331, 10, -4 }, { -3414, 10, -3 }, { -25029, 10, -4 }, { -37255, 10, -4 }, { -8102, 10, -4 }, { -5093, 10, -4 }, { -20494, 10, -4 }, { 20034, 10, -4 }, { 22965, 10, -4 }, { 40157, 10, -4 }, { -47891, 10, -4 }, { -27447, 10, -4 }, { 44048, 10, -4 }, { 34797, 10, -4 }, { 48846, 10, -4 }, { 43332, 10, -4 }, { 32637, 10, -4 }, { 47285, 10, -4 }, { -69366, 10, -4 }, { -48851, 10, -4 }, { 50772, 10, -4 }, { 48015, 10, -4 }, { 42923, 10, -4 }, { 30837, 10, -4 }, { 44091, 10, -4 }, { 67352, 10, -4 }, { 70849, 10, -4 }, { 67803, 10, -4 } }, y { { -21237, 10, -4 }, { 15595, 10, -4 }, { -15021, 10, -4 }, { 6168, 10, -4 }, { 16314, 10, -4 }, { 3554, 10, -4 }, { -16104, 10, -4 }, { 7757, 10, -4 }, { 18632, 10, -4 }, { 4529, 10, -4 }, { 15618, 10, -4 }, { 12532, 10, -4 }, { -5539, 10, -4 }, { 14954, 10, -4 }, { 12513, 10, -4 }, { -324, 10, -4 }, { 25544, 10, -4 }, { 7044, 10, -4 }, { -14161, 10, -4 }, { 22945, 10, -4 }, { 32665, 10, -4 }, { 576, 10, -4 }, { -2063, 10, -3 }, { -9694, 10, -4 }, { -13261, 10, -4 }, { -29876, 10, -4 }, { -39184, 10, -4 }, { -31909, 10, -4 }, { 19235, 10, -4 }, { 28512, 10, -4 }, { -5242, 10, -4 }, { 5019, 10, -4 }, { 25314, 10, -4 }, { 14429, 10, -4 }, { 21793, 10, -4 }, { 14506, 10, -4 }, { 5044, 10, -4 }, { -4206, 10, -4 }, { -9562, 10, -4 }, { -132, 10, -2 }, { 7084, 10, -4 }, { 32232, 10, -4 }, { 6665, 10, -4 }, { 17838, 10, -4 }, { -20107, 10, -4 }, { 32378, 10, -4 }, { 17833, 10, -4 }, { 16761, 10, -4 }, { 4191, 10, -3 }, { 35648, 10, -4 }, { 26648, 10, -4 }, { 6447, 10, -4 }, { -31418, 10, -4 }, { -11086, 10, -4 }, { -32203, 10, -4 }, { -37138, 10, -4 }, { -37913, 10, -4 }, { -4966, 10, -3 }, { -29651, 10, -4 }, { -25316, 10, -4 }, { -42242, 10, -4 } }, z { { 8613, 10, -4 }, { -17244, 10, -4 }, { 13141, 10, -4 }, { -33, 10, -4 }, { -2911, 10, -4 }, { 174, 10, -4 }, { -281, 10, -3 }, { -13863, 10, -4 }, { -13611, 10, -4 }, { 10915, 10, -4 }, { 10428, 10, -4 }, { -23793, 10, -4 }, { -19005, 10, -4 }, { -5858, 10, -4 }, { 5816, 10, -4 }, { 2016, 10, -4 }, { 11057, 10, -4 }, { 2326, 10, -4 }, { 3748, 10, -4 }, { 23032, 10, -4 }, { 53, 10, -4 }, { 4365, 10, -4 }, { 5786, 10, -4 }, { 4312, 10, -4 }, { 6095, 10, -4 }, { -499, 10, -4 }, { -9081, 10, -4 }, { -3167, 10, -4 }, { -23322, 10, -4 }, { -11697, 10, -4 }, { 10238, 10, -4 }, { 20644, 10, -4 }, { 12143, 10, -4 }, { 18539, 10, -4 }, { -2037, 10, -3 }, { -33658, 10, -4 }, { -25213, 10, -4 }, { -28843, 10, -4 }, { -12294, 10, -4 }, { -20118, 10, -4 }, { 13892, 10, -4 }, { 14321, 10, -4 }, { -775, 10, -3 }, { 1056, 10, -4 }, { 353, 10, -3 }, { 27089, 10, -4 }, { 31045, 10, -4 }, { 2028, 10, -3 }, { 403, 10, -3 }, { -8344, 10, -4 }, { -3753, 10, -4 }, { 4596, 10, -4 }, { 7117, 10, -4 }, { -10421, 10, -4 }, { 10039, 10, -4 }, { -19751, 10, -4 }, { -6893, 10, -4 }, { -7235, 10, -4 }, { -13589, 10, -4 }, { 3181, 10, -4 }, { -1101, 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 "041DF41900000001" }, { 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 { 857678, 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 { 50795, 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 { "11135609 12 18336817650671583808", "11135926 11 18199453528504939628", "117089 54 17983025457514291830", "12107183 9 18126860295946895305", "12342043 65 18335421240116811502", "12596602 18 17702389635886802107", "12623949 98 18412554210025602870", "12633257 1 16343696642891019926", "12788726 201 16988577822011316785", "12892183 10 18270962448749547281", "13073987 5 18272092729781430297", "13150687 139 17097234929256178052", "13402501 40 18334861575977746314", "13533116 47 18342460369629843771", "13540713 4 18261656100469391980", "13583140 156 18128804412898924593", "13673619 4 18262244322110011782", "13782708 43 18334012792140715739", "13955234 65 18200588211519695816", "14251740 57 18408322202596945026", "14251764 30 18264489482147454614", "14347424 109 18201723959622692993", "14556957 393 13984652629854859143", "14910302 57 18186515518902738687", "15475509 35 18341899609957002658", "16990366 60 18262792957539570042", "17492 89 18412545388125768904", "17859628 70 18412265051837280138", "1813 80 16515678983670283237", "19315958 150 18337675342850554147", "19319366 153 17914050056614265480", "20505436 4 17415842646424048476", "21033650 10 16661206923370123268", "21049683 271 18410860941757009204", "21130935 74 18341338894336401419", "21344244 246 18261123968002773084", "21641784 216 14851875951142801439", "21682296 61 18409455761100759651", "21716022 299 18265637432896339764", "23559900 14 18259704493057058461", "25222932 49 17772186676524687655", "3421961 26 18413670201912053888", "3886686 26 17051636763906022443", "4340502 62 18199467847276915401", "437815 12 18339364050223023090", "46194498 28 17894353293681449612", "465052 167 18343025475525186598", "5104073 3 17988934366292756073", "56633871 153 17916861318335165350", "57816373 69 18272933817089476127", "7970288 3 18267869380733170834", "86090 222 18041000647919255258", "8863177 126 18408321068899833806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54643, 10, -2 }, { 1606, 10, -2 }, { 404, 10, -2 }, { 169, 10, -2 }, { 1186, 10, -2 }, { 245, 10, -2 }, { -49, 10, -2 }, { 1466, 10, -2 }, { 451, 10, -2 }, { -826, 10, -2 }, { 3, 10, -2 }, { 3, 10, -2 }, { -88, 10, -2 }, { 285, 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 { 1107977, 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 { 3201, 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, 110, 26, 183, 3, 12, 7, 10, 4, 196, 89, 189, 164, 139, 177, 133, 82, 69, 188, 176, 118, 113, 30, 119, 156, 99, 178, 195, 121, 128, 191, 94, 171, 65, 142, 27, 68, 184, 158, 152, 6, 58, 150, 107, 15, 114, 131, 33, 155, 40, 102, 123, 147, 192, 166, 76, 51, 193, 14, 16, 20, 126, 111, 163, 148, 54, 174, 137, 78, 35, 160, 56, 117, 62, 136, 180, 112, 161, 98, 104, 179, 122, 81, 167, 2, 53, 145, 109, 72, 17, 90, 172, 146, 103, 165, 88, 187, 61, 49, 38, 157, 95, 79, 170, 153, 77, 45, 24, 36, 37, 127, 83, 197, 124, 194, 149, 100, 39, 129, 84, 143, 66, 85, 86, 87, 182, 106, 96, 141, 59, 154, 92, 144, 101, 44, 8, 168, 186, 60, 140, 22, 47, 50, 162, 13, 19, 80, 21, 108, 42, 130, 25, 135, 9, 125, 52, 74, 97, 64, 93, 34, 23, 71, 63, 18, 169, 159, 198, 175, 43, 138, 41, 181, 185, 115, 120, 91, 57, 132, 67, 173, 48, 73, 28, 116, 134, 32, 31, 70, 11, 190, 5, 105, 151, 46, 75, 29, 55 } } } } }, 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 { "27", "1 -0.18", "10 0.37", "11 0.3", "14 0.57", "15 0.36", "16 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "22 -0.15", "23 -0.15", "24 0.69", "25 0.18", "26 0.3", "3 -0.57", "4 -0.84", "43 0.37", "44 0.15", "45 0.15", "5 -0.66", "52 0.15", "53 0.15", "54 0.37", "6 -0.73", "7 -0.73", "8 0.37", "9 0.3" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "1 7 donor", "3 17 20 21 hydrophobe", "3 26 27 28 hydrophobe", "3 8 12 13 hydrophobe", "6 16 18 19 22 23 25 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 28, 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 } } }