@MOLECULE 125502 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.7744 -0.7770 6.8523 Cl 1 noname -0.0430 2 C1 -7.6390 0.0419 5.8972 C.2 1 noname 0.0267 3 N1 -7.0376 -0.7408 4.9396 N.2 1 noname -0.2252 4 C2 -7.3629 1.4193 6.0971 C.2 1 noname 0.0380 5 C3 -6.1102 -0.2162 4.0972 C.2 1 noname -0.0089 6 N2 -8.0887 2.0173 7.1144 N.3 1 noname 0.0969 7 C4 -6.3905 1.9512 5.2159 C.2 1 noname -0.0145 8 C5 -5.7703 1.1448 4.2199 C.2 1 noname 0.0054 9 S1 -8.1615 3.5279 7.8345 S 1 noname -0.0402 10 N3 -4.8436 1.4942 3.2880 N.3 1 noname 0.0159 11 O1 -8.8425 3.4005 9.2656 O.2 1 noname -0.1907 12 O2 -9.0206 4.5082 6.9240 O.2 1 noname -0.1907 13 C6 -6.4961 4.1855 8.0189 C.3 1 noname 0.0605 14 C7 -4.0139 2.4407 2.7514 C.2 1 noname 0.0634 15 N4 -3.4591 1.7182 1.7168 N.2 1 noname -0.2453 16 C8 -3.6511 3.8300 3.0010 C.2 1 noname 0.0134 17 C9 -2.5180 2.1961 0.8566 C.2 1 noname 0.0182 18 C10 -4.1548 4.8856 3.9117 C.2 1 noname 0.0827 19 C11 -2.5974 4.2463 2.1156 C.2 1 noname 0.0039 20 C12 -2.0265 3.5085 1.0589 C.2 1 noname -0.0281 21 N5 -3.6369 6.1537 3.7708 N.2 1 noname -0.2172 22 N6 -5.1144 4.7964 4.8976 N.2 1 noname -0.2385 23 C13 -0.9985 4.2012 0.1859 C.3 1 noname 0.0338 24 C14 -3.9882 7.2402 4.5062 C.2 1 noname 0.0964 25 C15 -5.4885 5.8823 5.6546 C.2 1 noname 0.0686 26 N7 -1.5204 4.8256 -1.1073 N.3 1 noname -0.2919 27 C16 0.2993 3.3318 0.0418 C.3 1 noname -0.0453 28 N8 -4.9278 7.0925 5.4612 N.2 1 noname -0.2274 29 N9 -3.4578 8.4696 4.3487 N.3 1 noname -0.0771 30 C17 -6.4687 5.9239 6.7057 C.3 1 noname 0.0696 31 C18 -2.8545 5.5366 -0.9582 C.3 1 noname 0.0225 32 C19 -0.4943 5.5299 -1.9732 C.3 1 noname 0.0225 33 C20 -3.0065 6.9475 -1.6076 C.3 1 noname 0.0595 34 C21 -0.4649 7.0675 -1.7464 C.3 1 noname 0.0595 35 O3 -1.7741 7.7110 -1.7888 O.3 1 noname -0.3786 36 H1 -5.6547 -0.8647 3.3488 H 1 noname 0.0857 37 H2 -8.6568 1.2232 7.3729 H 1 noname 0.1503 38 H3 -6.1141 3.0017 5.3061 H 1 noname 0.0658 39 H4 -4.7080 0.6597 2.7355 H 1 noname 0.1358 40 H5 -6.2579 4.2796 9.0784 H 1 noname 0.0440 41 H6 -5.7841 3.5098 7.5450 H 1 noname 0.0440 42 H7 -6.4379 5.1654 7.5450 H 1 noname 0.0440 43 H8 -2.1739 1.5573 0.0432 H 1 noname 0.0843 44 H9 -2.1807 5.2425 2.2636 H 1 noname 0.0635 45 H10 -0.7538 5.1114 0.7335 H 1 noname 0.0515 46 H11 0.6783 3.0779 1.0317 H 1 noname 0.0250 47 H12 0.0653 2.4173 -0.5032 H 1 noname 0.0250 48 H13 1.0560 3.8961 -0.5032 H 1 noname 0.0250 49 H14 -2.4560 8.5836 4.2897 H 1 noname 0.1273 50 H15 -4.0622 9.2767 4.2897 H 1 noname 0.1273 51 H16 -6.7366 4.9071 6.9931 H 1 noname 0.0312 52 H17 -6.0553 6.4480 7.5674 H 1 noname 0.0312 53 H18 -7.3571 6.4480 6.3535 H 1 noname 0.0312 54 H19 -3.5628 4.8960 -1.4837 H 1 noname 0.0454 55 H20 -2.9572 5.6971 0.1150 H 1 noname 0.0454 56 H21 0.4739 5.1502 -1.6471 H 1 noname 0.0454 57 H22 -0.8226 5.3746 -3.0009 H 1 noname 0.0454 58 H23 -3.3676 6.7861 -2.6233 H 1 noname 0.0579 59 H24 -3.5894 7.5503 -0.9112 H 1 noname 0.0579 60 H25 -0.1144 7.2309 -0.7273 H 1 noname 0.0579 61 H26 0.0786 7.5013 -2.5858 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 23 20 1 25 21 24 1 26 22 25 2 27 23 26 1 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 26 32 1 35 31 33 1 36 32 34 1 37 33 35 1 38 34 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 10 39 1 43 13 40 1 44 13 41 1 45 13 42 1 46 17 43 1 47 19 44 1 48 23 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1