@MOLECULE 50267255 43 46 1 SMALL USER_CHARGES @ATOM 1 I1 -4.7975 0.0529 -1.6443 I 1 noname -0.0442 2 C1 -2.7711 0.2324 -1.3912 C.2 1 noname -0.0018 3 C2 -2.1156 -0.5676 -0.4267 C.2 1 noname 0.0001 4 C3 -2.0431 1.1617 -2.1898 C.2 1 noname -0.0140 5 C4 -0.7020 -0.4105 -0.2729 C.2 1 noname 0.0153 6 C5 -0.6383 1.3364 -2.0397 C.2 1 noname -0.0021 7 C6 0.0242 0.5518 -1.0605 C.2 1 noname 0.0126 8 C7 -0.0146 -1.1313 0.6983 C.2 1 noname 0.0307 9 C8 1.4551 0.7920 -0.7766 C.2 1 noname 0.0542 10 C9 0.9686 -0.3998 1.4754 C.2 1 noname 0.0644 11 C10 -0.1370 -2.4375 0.9497 C.2 1 noname -0.0888 12 O1 2.2619 1.2182 -1.6309 O.2 1 noname -0.2885 13 N1 1.8432 0.4749 0.6334 N.3 1 noname 0.0764 14 O2 1.0739 -0.4908 2.7176 O.2 1 noname -0.2867 15 N2 -0.9477 -3.2415 0.3066 N.3 1 noname -0.1596 16 C11 -1.0215 -4.6113 0.6378 C.3 1 noname 0.0247 17 C12 -1.9572 -5.3350 -0.1943 C.2 1 noname -0.0367 18 C13 -3.0323 -5.9842 0.4819 C.2 1 noname -0.0198 19 C14 -1.6843 -5.3815 -1.5901 C.2 1 noname -0.0605 20 C15 -3.9072 -6.7499 -0.3267 C.2 1 noname 0.0157 21 C16 -2.5797 -6.1328 -2.3641 C.2 1 noname -0.0341 22 O3 -4.9279 -7.4310 0.2360 O.3 1 noname -0.2822 23 C17 -3.7033 -6.7993 -1.7547 C.2 1 noname -0.0117 24 C18 -4.6922 -7.3368 -2.6485 C.2 1 noname 0.0191 25 C19 -4.5351 -7.6348 -4.0225 C.2 1 noname 0.0481 26 C20 -6.0676 -7.4211 -2.3800 C.2 1 noname 0.0123 27 O4 -5.7598 -7.6407 -4.5855 O.3 1 noname -0.3692 28 C21 -6.6965 -7.5165 -3.6184 C.2 1 noname 0.0405 29 H1 -2.6795 -1.2793 0.1763 H 1 noname 0.0640 30 H2 -2.5745 1.7542 -2.9346 H 1 noname 0.0633 31 H3 -0.0876 2.0481 -2.6548 H 1 noname 0.0631 32 H4 0.4702 -2.8805 1.7390 H 1 noname 0.0757 33 H5 2.6975 0.8523 1.0178 H 1 noname 0.1407 34 H6 -1.5005 -2.8171 -0.4244 H 1 noname 0.1279 35 H7 -0.0340 -5.0194 0.4223 H 1 noname 0.0482 36 H8 -1.4164 -4.6473 1.6531 H 1 noname 0.0482 37 H9 -3.1776 -5.8997 1.5588 H 1 noname 0.0653 38 H10 -0.8351 -4.8691 -2.0422 H 1 noname 0.0626 39 H11 -2.4027 -6.1988 -3.4376 H 1 noname 0.0630 40 H12 -4.8561 -7.3831 1.1921 H 1 noname 0.2182 41 H13 -3.6103 -7.8302 -4.5653 H 1 noname 0.0907 42 H14 -6.5516 -7.4140 -1.4033 H 1 noname 0.0651 43 H15 -7.7703 -7.4966 -3.8044 H 1 noname 0.0900 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 13 1 16 11 15 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 11 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 26 42 1 46 28 43 1 @SUBSTRUCTURE 1 noname 1