@MOLECULE 71315376 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6837 5.5847 -5.6748 Cl 1 noname -0.0739 2 O1 1.9341 2.1471 -1.0550 O.3 1 noname -0.1811 3 O2 3.2175 1.0645 -2.7069 O.2 1 noname -0.2500 4 O3 -2.4743 1.7398 -0.1695 O.2 1 noname -0.2587 5 N1 4.3409 2.1565 -0.8925 N.3 1 noname -0.0252 6 N2 5.3570 4.6692 -1.7720 N.3 1 noname -0.3141 7 N3 -0.3285 1.7961 -1.3178 N.3 1 noname -0.0827 8 N4 1.8018 -0.1272 0.9189 N.2 1 noname -0.2036 9 N5 -0.7713 -0.0735 1.7818 N.2 1 noname -0.1879 10 N6 -1.8455 3.2414 -2.5066 N.2 1 noname -0.2160 11 C1 5.5059 2.0756 -1.8335 C.3 1 noname 0.0207 12 C2 4.1842 3.3333 0.0433 C.3 1 noname 0.0207 13 C3 5.7585 3.4397 -2.5479 C.3 1 noname 0.0086 14 C4 4.9183 4.6279 -0.3466 C.3 1 noname 0.0086 15 C5 0.9387 1.1255 -1.1460 C.3 1 noname 0.1783 16 C6 0.8518 0.5069 0.1594 C.2 1 noname 0.0998 17 C7 3.1569 1.7283 -1.6494 C.2 1 noname 0.0584 18 C8 -0.4621 0.6031 0.6217 C.2 1 noname 0.0986 19 C9 -1.2685 1.4276 -0.2748 C.2 1 noname 0.1420 20 C10 -0.5736 2.7073 -2.3565 C.2 1 noname 0.0410 21 C11 0.4302 3.1292 -3.3036 C.2 1 noname 0.0122 22 C12 1.5031 -0.7690 2.0959 C.2 1 noname 0.0500 23 C13 0.1479 -0.7685 2.5262 C.2 1 noname 0.0459 24 C14 0.0668 4.0411 -4.3356 C.2 1 noname -0.0006 25 C15 -2.2524 4.1183 -3.4908 C.2 1 noname 0.0364 26 C16 -1.2666 4.5229 -4.4320 C.2 1 noname 0.0212 27 H1 5.3171 1.3040 -2.5799 H 1 noname 0.0449 28 H2 6.3956 1.8976 -1.2295 H 1 noname 0.0449 29 H3 3.1247 3.5453 0.1861 H 1 noname 0.0449 30 H4 4.5527 3.0428 1.0271 H 1 noname 0.0449 31 H5 1.0619 0.3477 -1.9269 H 1 noname 0.0866 32 H6 5.2573 3.4413 -3.5159 H 1 noname 0.0441 33 H7 6.8314 3.4789 -2.7361 H 1 noname 0.0441 34 H8 4.2782 5.4853 -0.1385 H 1 noname 0.0441 35 H9 5.8284 4.6541 0.2528 H 1 noname 0.0441 36 H10 6.0689 5.3932 -1.8885 H 1 noname 0.1223 37 H11 1.3860 2.7795 -3.2350 H 1 noname 0.0656 38 H12 2.2294 -1.2308 2.6432 H 1 noname 0.0855 39 H13 -0.1337 -1.2723 3.3673 H 1 noname 0.0856 40 H14 0.7676 4.3500 -5.0093 H 1 noname 0.0639 41 H15 -3.2124 4.4594 -3.5407 H 1 noname 0.0855 @BOND 1 1 26 1 2 15 2 1 3 2 17 1 4 3 17 2 5 4 19 2 6 5 11 1 7 5 12 1 8 5 17 1 9 6 13 1 10 6 14 1 11 6 36 1 12 7 15 1 13 7 19 1 14 7 20 1 15 8 16 2 16 8 22 1 17 9 18 2 18 9 23 1 19 10 20 2 20 10 25 1 21 11 13 1 22 11 27 1 23 11 28 1 24 12 14 1 25 12 29 1 26 12 30 1 27 13 32 1 28 13 33 1 29 14 34 1 30 14 35 1 31 15 16 1 32 15 31 1 33 16 18 1 34 18 19 1 35 20 21 1 36 21 24 2 37 21 37 1 38 22 23 2 39 22 38 1 40 23 39 1 41 24 26 1 42 24 40 1 43 25 26 2 44 25 41 1 @SUBSTRUCTURE 1 noname 1