@MOLECULE 116051 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4792 -1.0630 2.8033 Cl 1 noname -0.0699 2 C1 1.8461 -0.7082 3.0341 C.2 1 noname 0.0426 3 C2 1.3969 -0.0596 4.2186 C.2 1 noname 0.0570 4 C3 0.8792 -1.0471 2.0537 C.2 1 noname 0.0130 5 C4 0.0195 0.2314 4.4883 C.2 1 noname 0.0426 6 C5 2.4547 0.2982 5.1815 C.2 1 noname 0.0342 7 C6 -0.5094 -0.7552 2.2544 C.2 1 noname 0.0026 8 Cl2 -0.4528 0.9556 5.9369 Cl 1 noname -0.0699 9 C7 -0.9382 -0.1134 3.4878 C.2 1 noname 0.0130 10 O1 2.9098 -0.5802 5.9455 O.2 1 noname -0.2911 11 N1 2.9952 1.6935 5.2630 N.3 1 noname -0.0648 12 C8 -1.4586 -1.0776 1.2070 C.2 1 noname 0.0476 13 C9 3.2400 2.0746 6.6866 C.3 1 noname 0.0064 14 C10 2.3869 2.8080 4.4574 C.3 1 noname 0.0064 15 N2 -2.5559 -0.2529 1.1574 N.2 1 noname -0.2221 16 C11 -1.3514 -2.1433 0.2373 C.2 1 noname 0.0407 17 C12 1.9184 2.4507 7.4286 C.3 1 noname -0.0346 18 C13 1.0580 3.3676 5.0560 C.3 1 noname -0.0346 19 C14 -3.5755 -0.3827 0.2590 C.2 1 noname 0.0454 20 C15 -0.3903 -3.0441 0.0904 C.1 1 noname -0.0101 21 C16 -2.4150 -2.2593 -0.6741 C.2 1 noname 0.0370 22 C17 1.0882 3.4907 6.6140 C.3 1 noname -0.0131 23 N3 -3.4724 -1.4027 -0.6413 N.2 1 noname -0.2308 24 C18 0.4647 -3.8792 -0.0763 C.1 1 noname -0.0269 25 C19 -2.3852 -3.3203 -1.6767 C.3 1 noname 0.0467 26 C20 1.5182 4.9058 7.0056 C.3 1 noname 0.0542 27 C21 1.4158 -4.7945 -0.2457 C.2 1 noname -0.0258 28 C22 -3.6032 -4.2283 -1.4947 C.3 1 noname -0.0597 29 O2 1.2920 5.1023 8.3936 O.3 1 noname -0.3930 30 C23 3.0062 5.0895 6.7004 C.3 1 noname -0.0387 31 C24 2.6417 -4.6946 0.4833 C.2 1 noname 0.0129 32 C25 1.2413 -5.8954 -1.1499 C.2 1 noname -0.0243 33 N4 3.5943 -5.6727 0.2717 N.2 1 noname -0.2633 34 C26 2.2389 -6.8938 -1.3525 C.2 1 noname -0.0315 35 C27 3.4338 -6.7349 -0.5968 C.2 1 noname 0.0173 36 N5 4.4209 -7.6313 -0.7298 N.3 1 noname -0.1209 37 H1 1.2066 -1.5368 1.1366 H 1 noname 0.0645 38 H2 -1.9899 0.1121 3.6646 H 1 noname 0.0645 39 H3 3.6293 1.1754 7.1641 H 1 noname 0.0435 40 H4 3.8500 2.9768 6.6441 H 1 noname 0.0435 41 H5 3.1132 3.6196 4.5014 H 1 noname 0.0435 42 H6 2.1300 2.3580 3.4984 H 1 noname 0.0435 43 H7 1.3183 1.5417 7.4684 H 1 noname 0.0283 44 H8 2.2147 2.9491 8.3516 H 1 noname 0.0283 45 H9 0.9633 4.3849 4.6761 H 1 noname 0.0283 46 H10 0.2914 2.6271 4.8279 H 1 noname 0.0283 47 H11 -4.4296 0.2944 0.2603 H 1 noname 0.1061 48 H12 0.0600 3.2800 6.9081 H 1 noname 0.0330 49 H13 -2.4860 -2.8237 -2.6417 H 1 noname 0.0329 50 H14 -1.4970 -3.9134 -1.4591 H 1 noname 0.0329 51 H15 0.9126 5.6595 6.5022 H 1 noname 0.0600 52 H16 -3.7944 -4.3708 -0.4311 H 1 noname 0.0234 53 H17 -4.4733 -3.7669 -1.9617 H 1 noname 0.0234 54 H18 -3.4094 -5.1939 -1.9617 H 1 noname 0.0234 55 H19 1.2208 4.2501 8.8300 H 1 noname 0.2104 56 H20 3.5630 5.1583 7.6349 H 1 noname 0.0257 57 H21 3.3668 4.2373 6.1244 H 1 noname 0.0257 58 H22 3.1488 6.0039 6.1244 H 1 noname 0.0257 59 H23 2.8463 -3.8879 1.1873 H 1 noname 0.0853 60 H24 0.3087 -5.9769 -1.7081 H 1 noname 0.0637 61 H25 2.0969 -7.7262 -2.0417 H 1 noname 0.0656 62 H26 4.2049 -8.6167 -0.7800 H 1 noname 0.1257 63 H27 5.3810 -7.3216 -0.7800 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 26 22 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 22 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 34 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1