@MOLECULE 100550 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.5050 6.3208 -8.2622 Cl 1 noname -0.0804 2 C1 -2.5412 5.6332 -7.1187 C.2 1 noname 0.0069 3 C2 -2.1072 4.6371 -6.2016 C.2 1 noname -0.0049 4 C3 -3.8727 6.0888 -7.1460 C.2 1 noname -0.0179 5 C4 -3.0197 4.0336 -5.2599 C.2 1 noname 0.0096 6 C5 -4.8031 5.5651 -6.2199 C.2 1 noname -0.0064 7 N1 -2.6826 2.9832 -4.3858 N.3 1 noname 0.0881 8 C6 -4.3693 4.5587 -5.2895 C.2 1 noname -0.0048 9 C7 -3.6258 2.4082 -3.5176 C.2 1 noname 0.0787 10 C8 -1.3904 2.4261 -4.4169 C.2 1 noname -0.0422 11 C9 -5.3075 4.0420 -4.3787 C.2 1 noname 0.0823 12 C10 -4.9474 2.9933 -3.5013 C.2 1 noname 0.0839 13 C11 -3.3654 1.1691 -2.7514 C.2 1 noname 0.1065 14 C12 -0.4554 2.6573 -3.3488 C.2 1 noname -0.0489 15 C13 -0.9825 1.6581 -5.5712 C.2 1 noname -0.0489 16 O1 -6.4882 4.5195 -4.3609 O.2 1 noname -0.2952 17 C14 -6.0287 2.5311 -2.5958 C.3 1 noname 0.0328 18 O2 -4.2501 0.2847 -2.7895 O.2 1 noname -0.2557 19 O3 -2.2050 0.8414 -2.0842 O.3 1 noname -0.2082 20 C15 0.8593 2.0896 -3.3999 C.2 1 noname -0.0594 21 C16 0.3384 1.1011 -5.6722 C.2 1 noname -0.0594 22 N2 -5.9172 3.0769 -1.2906 N.3 1 noname -0.0746 23 C17 -1.7643 -0.4457 -1.5455 C.3 1 noname 0.0457 24 C18 1.2363 1.3286 -4.5622 C.2 1 noname -0.0622 25 C19 -6.6488 2.7673 -0.1715 C.2 1 noname 0.0142 26 O4 -7.5255 1.8678 -0.2703 O.2 1 noname -0.2959 27 C20 -6.4573 3.4784 1.0624 C.2 1 noname 0.0036 28 C21 -7.2896 3.1788 2.1986 C.2 1 noname -0.0078 29 C22 -5.4823 4.5353 1.1208 C.2 1 noname -0.0078 30 C23 -7.2284 4.0111 3.3510 C.2 1 noname -0.0109 31 C24 -5.4175 5.3672 2.2721 C.2 1 noname -0.0109 32 C25 -6.3292 5.1374 3.3586 C.2 1 noname -0.0097 33 C26 -6.3412 6.1085 4.4097 C.2 1 noname 0.0949 34 O5 -5.3445 6.9916 4.6657 O.3 1 noname -0.3309 35 C27 -7.3605 6.3983 5.3270 C.2 1 noname 0.0591 36 C28 -5.7264 7.7880 5.6916 C.2 1 noname 0.0860 37 N3 -6.9537 7.4246 6.0892 N.2 1 noname -0.1934 38 H1 -1.0610 4.3321 -6.2206 H 1 noname 0.0644 39 H2 -4.1797 6.8382 -7.8755 H 1 noname 0.0638 40 H3 -5.8307 5.9287 -6.2233 H 1 noname 0.0631 41 H4 -0.7455 3.2677 -2.4936 H 1 noname 0.0629 42 H5 -1.6883 1.4949 -6.3856 H 1 noname 0.0629 43 H6 -6.9647 2.9244 -2.9924 H 1 noname 0.0485 44 H7 -5.8993 1.4562 -2.4694 H 1 noname 0.0485 45 H8 1.5561 2.2334 -2.5741 H 1 noname 0.0622 46 H9 0.6451 0.5324 -6.5501 H 1 noname 0.0622 47 H10 -5.2166 3.7878 -1.1359 H 1 noname 0.1317 48 H11 -1.7774 -0.4074 -0.4562 H 1 noname 0.0536 49 H12 -2.4355 -1.2326 -1.8895 H 1 noname 0.0536 50 H13 -0.7516 -0.6559 -1.8895 H 1 noname 0.0536 51 H14 2.2410 0.9080 -4.6036 H 1 noname 0.0622 52 H15 -7.9648 2.3232 2.1863 H 1 noname 0.0630 53 H16 -4.7933 4.7057 0.2935 H 1 noname 0.0630 54 H17 -7.8588 3.7899 4.2123 H 1 noname 0.0630 55 H18 -4.6804 6.1687 2.3210 H 1 noname 0.0630 56 H19 -8.3245 5.9006 5.4319 H 1 noname 0.0868 57 H20 -5.1383 8.5949 6.1287 H 1 noname 0.1124 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 33 35 2 39 34 36 1 40 35 37 1 41 36 37 2 42 3 38 1 43 4 39 1 44 6 40 1 45 14 41 1 46 15 42 1 47 17 43 1 48 17 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 35 56 1 61 36 57 1 @SUBSTRUCTURE 1 noname 1