PC-Compounds ::= { { id { id cid 70112691 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 12, 13, 14, 17, 26, 8, 9, 10, 16, 22, 22, 25, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 38, 39, 17, 18, 16, 19, 20, 18, 19, 40, 41, 21, 42, 22, 23, 24, 43, 25, 27, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 67093, 10, -4 }, { 23985, 10, -4 }, { 22391, 10, -4 }, { 48958, 10, -4 }, { -2274, 10, -3 }, { -45336, 10, -4 }, { -83523, 10, -4 }, { 48232, 10, -4 }, { 62781, 10, -4 }, { 43937, 10, -4 }, { 53638, 10, -4 }, { 67835, 10, -4 }, { 28735, 10, -4 }, { 12079, 10, -4 }, { -12525, 10, -4 }, { -11832, 10, -4 }, { 11302, 10, -4 }, { 577, 10, -4 }, { -982, 10, -4 }, { -25017, 10, -4 }, { -36271, 10, -4 }, { -34767, 10, -4 }, { -48973, 10, -4 }, { -5985, 10, -3 }, { -57501, 10, -4 }, { 20672, 10, -4 }, { -72899, 10, -4 }, { 37919, 10, -4 }, { 5413, 10, -3 }, { 69283, 10, -4 }, { 63296, 10, -4 }, { 47102, 10, -4 }, { 47963, 10, -4 }, { 47456, 10, -4 }, { 5367, 10, -3 }, { 7832, 10, -3 }, { 62131, 10, -4 }, { 25264, 10, -4 }, { 24722, 10, -4 }, { 1269, 10, -4 }, { -2247, 10, -4 }, { -26027, 10, -4 }, { -5027, 10, -3 }, { -65491, 10, -4 }, { 3051, 10, -3 }, { 14109, 10, -4 }, { 17357, 10, -4 } }, y { { -11729, 10, -4 }, { 12228, 10, -4 }, { -15525, 10, -4 }, { 6892, 10, -4 }, { 15201, 10, -4 }, { 17616, 10, -4 }, { -11101, 10, -4 }, { 3304, 10, -4 }, { 5604, 10, -4 }, { 2044, 10, -3 }, { -10816, 10, -4 }, { -8574, 10, -4 }, { 20613, 10, -4 }, { 5923, 10, -4 }, { -6435, 10, -4 }, { 7571, 10, -4 }, { -7944, 10, -4 }, { 13529, 10, -4 }, { -14141, 10, -4 }, { -12278, 10, -4 }, { -4268, 10, -4 }, { 9657, 10, -4 }, { -9804, 10, -4 }, { -1521, 10, -4 }, { 12048, 10, -4 }, { -2969, 10, -3 }, { -6801, 10, -4 }, { 3535, 10, -4 }, { 10344, 10, -4 }, { 12784, 10, -4 }, { 7662, 10, -4 }, { 23889, 10, -4 }, { 27563, 10, -4 }, { -183, 10, -2 }, { -13276, 10, -4 }, { -9386, 10, -4 }, { -15977, 10, -4 }, { 30827, 10, -4 }, { 17558, 10, -4 }, { 24398, 10, -4 }, { -24924, 10, -4 }, { -23122, 10, -4 }, { -20614, 10, -4 }, { 19229, 10, -4 }, { -34117, 10, -4 }, { -32956, 10, -4 }, { -33356, 10, -4 } }, z { { 13678, 10, -4 }, { -10534, 10, -4 }, { -10889, 10, -4 }, { 2081, 10, -4 }, { -2015, 10, -4 }, { 213, 10, -3 }, { 8392, 10, -4 }, { 16313, 10, -4 }, { -2737, 10, -4 }, { -118, 10, -4 }, { 18378, 10, -4 }, { -229, 10, -4 }, { -17, 10, -4 }, { -8523, 10, -4 }, { -4351, 10, -4 }, { -416, 10, -3 }, { -8696, 10, -4 }, { -627, 10, -3 }, { -6613, 10, -4 }, { -2223, 10, -4 }, { -6, 10, -4 }, { 37, 10, -4 }, { 2168, 10, -4 }, { 4325, 10, -4 }, { 4207, 10, -4 }, { -10897, 10, -4 }, { 6567, 10, -4 }, { 1997, 10, -3 }, { 2233, 10, -3 }, { 2429, 10, -4 }, { -1349, 10, -3 }, { -10052, 10, -4 }, { 7186, 10, -4 }, { 13267, 10, -4 }, { 29045, 10, -4 }, { -3269, 10, -4 }, { -5972, 10, -4 }, { -1975, 10, -4 }, { 9719, 10, -4 }, { -6238, 10, -4 }, { -6629, 10, -4 }, { -2284, 10, -4 }, { 2158, 10, -4 }, { 5815, 10, -4 }, { -12774, 10, -4 }, { -19035, 10, -4 }, { -1122, 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 "042DD5B300000003" }, { 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 { 869392, 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 { 55894, 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 18413110592873431081", "10299344 5 18040436581969966776", "10883706 142 15410896258105628901", "11135609 127 10807636897237258586", "11638347 137 17895197727570794203", "11646440 116 17275107236336714560", "11719270 70 18413390934000264623", "12166972 35 18186522128531230388", "12236239 1 18113900472127078628", "12422481 6 18410288086669675292", "12717326 120 17678479634333803235", "13073987 5 18201731609402467465", "13533116 47 17968093161963917008", "13668630 136 15140683592183923553", "13692114 37 18271242823845898071", "13914758 101 16950272997943162485", "14251764 18 18334859436930363516", "14341114 176 18259982691348391920", "14840074 17 15574429908218298706", "15196674 1 18339935831668090997", "1813 80 16660359273647071884", "19377110 9 17917717885817545187", "1979834 28 18060133199084657894", "20567600 75 16515673421186481286", "21033648 29 17560220545101595890", "21150785 3 12612752427787210073", "21267235 1 18334577932495484724", "21304304 249 18040435498889550810", "21792934 111 18412266100252730457", "21859007 373 17605824829725352997", "22149856 69 18129124298368939963", "22956985 138 17974286518006831078", "23522609 53 17824290157765524612", "23559900 14 18198633128925555727", "2838139 119 15554440790977776193", "4072396 5 18343865536926613020", "4073 2 17823984644209545112", "4093350 32 16486983842855740718", "4340502 62 17775288269850985359", "4516262 110 17388545079757518084", "465052 167 18187081746359324900", "5104073 3 18339083799401578745", "54039377 194 17750787763463980850", "59755656 215 18342182141864680310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51812, 10, -2 }, { 1978, 10, -2 }, { 218, 10, -2 }, { 117, 10, -2 }, { 905, 10, -2 }, { 33, 10, -2 }, { 35, 10, -2 }, { 254, 10, -2 }, { 903, 10, -2 }, { -127, 10, -2 }, { -44, 10, -2 }, { -15, 10, -1 }, { 34, 10, -2 }, { -15, 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 { 1131652, 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 { 2793, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 19, 50, 16, 15, 36, 39, 47, 49, 41, 33, 24, 54, 25, 46, 52, 29, 10, 48, 38, 14, 40, 13, 5, 12, 8, 2, 1, 22, 28, 4, 42, 56, 35, 45, 51, 37, 21, 6, 11, 17, 53, 20, 23, 31, 34, 55, 32, 26, 30, 7, 9, 43, 18, 44, 27 } } } } }, 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 { "30", "1 -0.56", "10 0.27", "11 0.28", "12 0.28", "13 0.28", "14 0.08", "16 0.31", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "22 0.62", "23 -0.15", "24 0.07", "25 0.16", "26 0.28", "27 0.48", "3 -0.36", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 -0.62", "7 -0.56", "8 0.27", "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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 acceptor", "1 7 acceptor", "3 5 6 22 cation", "6 1 4 8 9 11 12 rings", "6 14 15 16 17 18 19 rings", "6 5 15 16 20 21 22 rings", "6 6 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 1 } } }