@MOLECULE 76971806 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6845 -1.2976 -3.9098 Cl 1 noname -0.0845 2 O1 0.7310 -7.5821 0.7221 O.3 1 noname -0.3786 3 O2 -0.8722 -1.6552 1.1085 O.3 1 noname -0.3673 4 N1 -1.0847 -5.2598 0.6472 N.3 1 noname -0.2964 5 C1 -1.4300 -6.4096 1.5311 C.3 1 noname 0.0220 6 C2 0.0901 -5.3612 -0.2948 C.3 1 noname 0.0220 7 C3 -1.0580 -4.0670 1.4756 C.3 1 noname 0.0220 8 C4 -0.6352 -7.7164 1.2215 C.3 1 noname 0.0595 9 C5 1.2081 -6.2953 0.2488 C.3 1 noname 0.0595 10 C6 -1.4711 -2.8618 0.6352 C.3 1 noname 0.0607 11 C7 -0.8040 -0.6177 0.0820 C.3 1 noname 0.1077 12 C8 0.2794 -0.8974 -0.9457 C.2 1 noname -0.0363 13 C9 -0.6284 0.6990 0.7978 C.2 1 noname -0.0404 14 C10 1.5249 -1.5042 -0.5444 C.2 1 noname -0.0372 15 C11 0.1233 -0.4313 -2.3020 C.2 1 noname -0.0372 16 C12 -1.5984 1.0765 1.7887 C.2 1 noname -0.0477 17 C13 0.4779 1.5894 0.5149 C.2 1 noname -0.0477 18 C14 2.5962 -1.6345 -1.4788 C.2 1 noname -0.0233 19 C15 1.1924 -0.5646 -3.2399 C.2 1 noname -0.0233 20 C16 -1.4708 2.3182 2.4971 C.2 1 noname -0.0580 21 C17 0.6089 2.8311 1.2150 C.2 1 noname -0.0580 22 C18 2.4133 -1.1567 -2.8097 C.2 1 noname -0.0119 23 C19 -0.3737 3.1613 2.1923 C.2 1 noname -0.0610 24 H1 -0.2511 -5.7281 -1.2629 H 1 noname 0.0454 25 H2 0.5180 -4.3738 -0.4680 H 1 noname 0.0454 26 H3 -2.4993 -6.6104 1.4649 H 1 noname 0.0454 27 H4 -1.1769 -6.0987 2.5447 H 1 noname 0.0454 28 H5 -1.7533 -4.1861 2.3065 H 1 noname 0.0454 29 H6 -0.0657 -3.8978 1.8938 H 1 noname 0.0454 30 H7 -1.2122 -8.3394 0.5382 H 1 noname 0.0579 31 H8 -0.6054 -8.3174 2.1304 H 1 noname 0.0579 32 H9 1.7458 -5.7898 1.0509 H 1 noname 0.0579 33 H10 1.9630 -6.4476 -0.5226 H 1 noname 0.0579 34 H11 -2.5563 -2.7605 0.6541 H 1 noname 0.0580 35 H12 -1.1498 -2.9926 -0.3981 H 1 noname 0.0580 36 H13 -1.7919 -0.5648 -0.4242 H 1 noname 0.0706 37 H14 1.6407 -1.8417 0.4111 H 1 noname 0.0627 38 H15 -0.7559 -0.0039 -2.5931 H 1 noname 0.0627 39 H16 -2.3835 0.4574 1.9901 H 1 noname 0.0626 40 H17 1.1693 1.3298 -0.1887 H 1 noname 0.0626 41 H18 3.4786 -2.0626 -1.1988 H 1 noname 0.0638 42 H19 1.0829 -0.2411 -4.2010 H 1 noname 0.0638 43 H20 -2.1546 2.5876 3.2044 H 1 noname 0.0622 44 H21 1.3854 3.4629 1.0192 H 1 noname 0.0622 45 H22 -0.2834 4.0442 2.6950 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 8 1 3 2 9 1 4 3 10 1 5 11 3 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 26 1 11 5 27 1 12 6 9 1 13 6 24 1 14 6 25 1 15 7 10 1 16 7 28 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 32 1 21 9 33 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 13 1 26 11 36 1 27 12 14 2 28 12 15 1 29 13 16 2 30 13 17 1 31 14 18 1 32 14 37 1 33 15 19 2 34 15 38 1 35 16 20 1 36 16 39 1 37 17 21 2 38 17 40 1 39 18 22 2 40 18 41 1 41 19 22 1 42 19 42 1 43 20 23 2 44 20 43 1 45 21 23 1 46 21 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1