@MOLECULE 56851583 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.0100 1.1474 -6.7817 Cl 1 noname -0.0677 2 O1 -6.7200 0.7222 -4.1933 O.3 1 noname -0.1959 3 O2 -3.1165 -2.3766 -8.2361 O.2 1 noname -0.2978 4 N1 -3.2688 -1.6441 0.4245 N.3 1 noname -0.2919 5 N2 0.0576 0.6009 2.7572 N.2 1 noname -0.2516 6 N3 -4.6509 -1.5924 -9.6727 N.3 1 noname -0.0883 7 C1 -2.5348 -1.9250 1.6680 C.3 1 noname 0.0368 8 C2 -2.4384 -3.4721 1.5982 C.3 1 noname -0.0320 9 C3 -3.7994 -3.8984 1.0802 C.3 1 noname -0.0385 10 C4 -4.2857 -2.7017 0.2449 C.3 1 noname -0.0008 11 C5 -3.9307 -0.3449 0.5320 C.3 1 noname 0.0240 12 C6 -1.2219 -1.2006 1.7970 C.2 1 noname -0.0124 13 C7 -4.6592 -0.0662 -0.7021 C.2 1 noname -0.0545 14 C8 0.0158 -1.7044 1.2694 C.2 1 noname -0.0319 15 C9 -1.1692 0.0103 2.5538 C.2 1 noname 0.0065 16 C10 -4.3427 1.0569 -1.4575 C.2 1 noname -0.0416 17 C11 -5.6693 -0.9239 -1.1217 C.2 1 noname -0.0416 18 C12 1.2793 -1.1017 1.4939 C.2 1 noname -0.0241 19 C13 -5.0363 1.3222 -2.6325 C.2 1 noname -0.0209 20 C14 -6.3629 -0.6586 -2.2967 C.2 1 noname -0.0209 21 C15 1.2394 0.0827 2.2661 C.2 1 noname -0.0024 22 C16 -6.0464 0.4645 -3.0521 C.2 1 noname 0.0045 23 C17 -6.0933 0.1267 -5.2301 C.2 1 noname 0.0480 24 C18 -6.6053 0.2516 -6.5163 C.2 1 noname 0.0355 25 C19 -4.9359 -0.6114 -5.0114 C.2 1 noname -0.0002 26 C20 -5.9600 -0.3616 -7.5838 C.2 1 noname 0.0237 27 C21 -4.2906 -1.2246 -6.0790 C.2 1 noname -0.0057 28 C22 -4.8026 -1.0997 -7.3652 C.2 1 noname -0.0100 29 C23 -4.1573 -1.7128 -8.4327 C.2 1 noname 0.0067 30 H1 -3.1803 -1.6492 2.5144 H 1 noname 0.0518 31 H2 -2.2896 -3.8725 2.6011 H 1 noname 0.0286 32 H3 -1.6705 -3.7562 0.8787 H 1 noname 0.0286 33 H4 -4.4758 -4.0536 1.9208 H 1 noname 0.0280 34 H5 -3.7636 -4.8264 0.5097 H 1 noname 0.0280 35 H6 -5.2437 -2.3541 0.6315 H 1 noname 0.0430 36 H7 -4.3872 -2.9117 -0.8199 H 1 noname 0.0430 37 H8 -4.6278 -0.3606 1.3698 H 1 noname 0.0481 38 H9 -3.1831 0.4312 0.6958 H 1 noname 0.0481 39 H10 -0.0165 -2.5484 0.6975 H 1 noname 0.0627 40 H11 -2.0192 0.4266 2.9339 H 1 noname 0.0842 41 H12 -3.6014 1.6863 -1.1496 H 1 noname 0.0626 42 H13 -5.9016 -1.7481 -0.5674 H 1 noname 0.0626 43 H14 2.1479 -1.4912 1.1276 H 1 noname 0.0638 44 H15 -4.8040 2.1464 -3.1868 H 1 noname 0.0650 45 H16 -7.1042 -1.2880 -2.6046 H 1 noname 0.0650 46 H17 2.1127 0.5701 2.4669 H 1 noname 0.0839 47 H18 -4.5602 -0.7031 -4.0676 H 1 noname 0.0651 48 H19 -6.3357 -0.2699 -8.5277 H 1 noname 0.0647 49 H20 -3.4413 -1.7662 -5.9185 H 1 noname 0.0631 50 H21 -5.4586 -1.0774 -9.8253 H 1 noname 0.1274 51 H22 -4.2006 -2.0203 -10.4176 H 1 noname 0.1274 @BOND 1 1 24 1 2 2 22 1 3 2 23 1 4 3 29 2 5 4 7 1 6 4 10 1 7 4 11 1 8 5 15 1 9 5 21 2 10 6 29 1 11 6 50 1 12 6 51 1 13 7 8 1 14 7 12 1 15 7 30 1 16 8 9 1 17 8 31 1 18 8 32 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 35 1 23 10 36 1 24 11 13 1 25 11 37 1 26 11 38 1 27 12 14 1 28 12 15 2 29 13 16 2 30 13 17 1 31 14 18 2 32 14 39 1 33 15 40 1 34 16 19 1 35 16 41 1 36 17 20 2 37 17 42 1 38 18 21 1 39 18 43 1 40 19 22 2 41 19 44 1 42 20 22 1 43 20 45 1 44 21 46 1 45 23 24 2 46 23 25 1 47 24 26 1 48 25 27 2 49 25 47 1 50 26 28 2 51 26 48 1 52 27 28 1 53 27 49 1 54 28 29 1 @SUBSTRUCTURE 1 noname 1