PC-Compounds ::= { { id { id cid 71117944 }, 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 }, element { o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 4, 5, 8, 6, 7, 11, 6, 27, 28, 9, 10, 29, 30, 31, 8, 12, 14, 15, 32, 33, 34, 13, 35, 13, 36, 18, 16, 37, 17, 38, 19, 39, 19, 40, 20, 41, 21, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, triple, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 10, bottom 9, below 29, parity counterclockwise, 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 }, conformers { { x { { -1734, 10, -3 }, { -27268, 10, -4 }, { -2565, 10, -4 }, { -25277, 10, -4 }, { -4059, 10, -3 }, { -14234, 10, -4 }, { -3673, 10, -4 }, { -1636, 10, -3 }, { -50248, 10, -4 }, { -4547, 10, -3 }, { 10452, 10, -4 }, { 9155, 10, -4 }, { 18036, 10, -4 }, { -51161, 10, -4 }, { -58233, 10, -4 }, { -60061, 10, -4 }, { -67134, 10, -4 }, { 322, 10, -2 }, { -68047, 10, -4 }, { 44157, 10, -4 }, { 58393, 10, -4 }, { 64767, 10, -4 }, { 65902, 10, -4 }, { 78652, 10, -4 }, { 79786, 10, -4 }, { 86161, 10, -4 }, { -22573, 10, -4 }, { -34426, 10, -4 }, { -40174, 10, -4 }, { -17345, 10, -4 }, { -11406, 10, -4 }, { -45737, 10, -4 }, { -55501, 10, -4 }, { -3879, 10, -3 }, { 13235, 10, -4 }, { 11798, 10, -4 }, { -44977, 10, -4 }, { -57846, 10, -4 }, { -60767, 10, -4 }, { -73344, 10, -4 }, { -74973, 10, -4 }, { 59051, 10, -4 }, { 6108, 10, -3 }, { 83616, 10, -4 }, { 85635, 10, -4 }, { 96971, 10, -4 } }, y { { 17621, 10, -4 }, { 8116, 10, -4 }, { -3147, 10, -4 }, { 2331, 10, -4 }, { 13021, 10, -4 }, { -8161, 10, -4 }, { 5768, 10, -4 }, { 11105, 10, -4 }, { 1602, 10, -4 }, { 22688, 10, -4 }, { -6511, 10, -4 }, { 7974, 10, -4 }, { 301, 10, -4 }, { -43, 10, -2 }, { -3018, 10, -4 }, { -14824, 10, -4 }, { -13542, 10, -4 }, { -476, 10, -4 }, { -19445, 10, -4 }, { -113, 10, -3 }, { -1908, 10, -4 }, { -14305, 10, -4 }, { 9735, 10, -4 }, { -1506, 10, -3 }, { 8982, 10, -4 }, { -3416, 10, -4 }, { 10618, 10, -4 }, { -2258, 10, -4 }, { 18814, 10, -4 }, { -17242, 10, -4 }, { -10744, 10, -4 }, { 1852, 10, -3 }, { 26447, 10, -4 }, { 31377, 10, -4 }, { -13441, 10, -4 }, { 14474, 10, -4 }, { -804, 10, -4 }, { 1186, 10, -4 }, { -19425, 10, -4 }, { -17157, 10, -4 }, { -27643, 10, -4 }, { -23471, 10, -4 }, { 19473, 10, -4 }, { -24712, 10, -4 }, { 18048, 10, -4 }, { -4002, 10, -4 } }, z { { 15983, 10, -4 }, { -2791, 10, -4 }, { -9369, 10, -4 }, { -16149, 10, -4 }, { 378, 10, -4 }, { -16324, 10, -4 }, { 1024, 10, -4 }, { 5598, 10, -4 }, { 271, 10, -3 }, { -10392, 10, -4 }, { -11573, 10, -4 }, { 5689, 10, -4 }, { -2297, 10, -4 }, { 15314, 10, -4 }, { -7751, 10, -4 }, { 17461, 10, -4 }, { -5606, 10, -4 }, { -1153, 10, -4 }, { 7, 10, -1 }, { -189, 10, -4 }, { 958, 10, -4 }, { 461, 10, -4 }, { 2569, 10, -4 }, { 1575, 10, -4 }, { 3684, 10, -4 }, { 3187, 10, -4 }, { -22813, 10, -4 }, { -19932, 10, -4 }, { 9691, 10, -4 }, { -11037, 10, -4 }, { -26576, 10, -4 }, { -20505, 10, -4 }, { -806, 10, -3 }, { -1086, 10, -3 }, { -19406, 10, -4 }, { 13926, 10, -4 }, { 23539, 10, -4 }, { -17739, 10, -4 }, { 27273, 10, -4 }, { -1375, 10, -3 }, { 8668, 10, -4 }, { -793, 10, -4 }, { 2975, 10, -4 }, { 1188, 10, -4 }, { 4938, 10, -4 }, { 4054, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D2C7800000001" }, { 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 { 521526, 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 { 30549, 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 { "10 15 18202003239712813958", "10100884 174 16772088471366085359", "10165383 225 9799701394579545175", "10299344 5 17704070707624654422", "10674148 151 17967535675926165641", "11135926 11 16200148760076713372", "11315181 36 17240486909829232021", "12082328 90 18261387819510297668", "12091667 2 18412822469604032909", "12166972 35 18334860536970181140", "12236239 1 18412823556594709980", "12596602 18 18335419028688656768", "12741549 16 18272937137985789633", "13540713 4 17129320657716952853", "13668630 136 18040718048335832266", "13782708 43 17240485797385008770", "13885169 127 18040713640966059692", "13914758 101 11167945758078818398", "14251764 18 17632576063461007142", "14251764 46 16558749018519355927", "14444916 359 17203337697708818094", "14849402 71 16343133761688958992", "15021287 119 18341609347672520133", "15183329 4 16702013167674095212", "15461852 350 16370727028369691086", "15716309 27 18342458149200394567", "15849732 13 18334856117495533668", "17093844 174 17918276420729514337", "18335252 98 18272936024707843086", "18608769 82 18202280337912537478", "19611394 137 18340210794392966162", "21095123 145 15626221368278168119", "21130935 74 18187644649021004034", "21150785 3 16660362584745025066", "21267235 1 18060702784656731440", "21315763 28 18334011679944457756", "21756936 100 14692854692750994983", "23559900 14 13407375013315061638", "23569943 247 17682678420896963986", "23576562 1 10954323902960585611", "249057 25 17749403546062899268", "3009799 131 11602537636929843718", "3178227 256 17775570853361813922", "4339292 15 18339633534400240455", "504579 68 7853566959972125826", "5104073 3 17488195780886492291", "5385378 56 15626233381802900822", "5758199 1 15410898457176513398", "58083652 198 16773503439281838073", "59682541 35 18059856202909459178", "5969126 39 14707200024578901207", "6376802 90 18046064861591277389", "9953998 17 18408609141573948385", "999808 66 18411141350663926131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51924, 10, -2 }, { 2531, 10, -2 }, { 169, 10, -2 }, { 132, 10, -2 }, { 3695, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { -907, 10, -2 }, { 447, 10, -2 }, { -2, 10, 0 }, { 19, 10, -2 }, { -198, 10, -2 }, { -9, 10, -2 }, { 117, 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 { 113703, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 4, 6, 9, 3, 8, 2, 7 } } } } }, 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 { "37", "1 -0.57", "11 -0.3", "12 -0.15", "13 0.02", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.02", "19 -0.15", "2 -0.66", "20 -0.07", "21 0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.05", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.44", "6 0.26", "7 -0.24", "8 0.71", "9 -0.14" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 3 cation", "5 3 7 11 12 13 rings", "6 2 3 4 6 7 8 rings", "6 21 22 23 24 25 26 rings", "6 9 14 15 16 17 19 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }