@MOLECULE 91618133 42 42 1 SMALL USER_CHARGES @ATOM 1 Br1 4.1431 1.3412 -0.5216 Br 1 noname -0.0501 2 O1 -0.9655 -3.0774 -0.5881 O.2 1 noname -0.2709 3 O2 -0.0340 2.3750 -3.7183 O.3 1 noname -0.2148 4 O3 3.9671 -1.7209 -2.2489 O.3 1 noname -0.2148 5 O4 1.9930 1.4736 -3.3293 O.2 1 noname -0.2507 6 O5 3.1853 -3.1522 -3.8021 O.2 1 noname -0.2507 7 N1 1.1934 -0.8288 -2.4550 N.3 1 noname -0.2757 8 N2 -0.5700 -0.9830 0.0732 N.3 1 noname -0.1386 9 C1 0.1629 0.1765 0.2362 C.2 1 noname -0.0394 10 C2 1.5935 0.1819 0.2802 C.2 1 noname -0.0136 11 C3 -0.5305 1.4100 0.2735 C.2 1 noname -0.0361 12 C4 0.5879 -2.0695 -1.9873 C.3 1 noname 0.0737 13 C5 1.5849 2.6010 0.0014 C.2 1 noname -0.0383 14 C6 -0.3290 -2.0174 -0.8043 C.2 1 noname 0.1363 15 C7 2.3083 1.3793 -0.0242 C.2 1 noname -0.0414 16 C8 0.1882 2.6141 0.1917 C.2 1 noname -0.0686 17 C9 2.0449 -1.1073 -3.6103 C.3 1 noname 0.0857 18 C10 0.1423 0.1118 -2.8397 C.3 1 noname 0.0857 19 C11 2.3399 -1.0301 0.6767 C.3 1 noname 0.0125 20 C12 -2.0227 1.5087 0.3782 C.3 1 noname 0.0055 21 C13 2.2930 3.8962 -0.1023 C.3 1 noname 0.0042 22 C14 0.7488 1.3545 -3.3081 C.2 1 noname 0.1422 23 C15 3.0946 -2.0465 -3.2262 C.2 1 noname 0.1422 24 H1 0.0821 -2.5624 -2.8176 H 1 noname 0.0527 25 H2 1.3755 -2.7816 -1.7412 H 1 noname 0.0527 26 H3 -1.3831 -1.0543 0.5903 H 1 noname 0.1371 27 H4 -0.3025 3.5068 0.2619 H 1 noname 0.0629 28 H5 1.4433 -1.5415 -4.4088 H 1 noname 0.0539 29 H6 2.4977 -0.1795 -3.9600 H 1 noname 0.0539 30 H7 -0.4925 0.3194 -1.9783 H 1 noname 0.0539 31 H8 -0.4593 -0.3224 -3.6382 H 1 noname 0.0539 32 H9 2.0531 -1.3189 1.6879 H 1 noname 0.0280 33 H10 2.1073 -1.8418 -0.0127 H 1 noname 0.0280 34 H11 3.4098 -0.8238 0.6474 H 1 noname 0.0280 35 H12 -2.4806 1.0114 -0.4769 H 1 noname 0.0280 36 H13 -2.3550 1.0283 1.2985 H 1 noname 0.0280 37 H14 -2.3176 2.5580 0.3891 H 1 noname 0.0280 38 H15 1.9394 4.4342 -0.9818 H 1 noname 0.0280 39 H16 2.0967 4.4902 0.7903 H 1 noname 0.0280 40 H17 3.3647 3.7182 -0.1918 H 1 noname 0.0280 41 H18 0.2726 3.3000 -3.6148 H 1 noname 0.2213 42 H19 4.3604 -2.4228 -1.6893 H 1 noname 0.2213 @BOND 1 1 15 1 2 2 14 2 3 3 22 1 4 3 41 1 5 4 23 1 6 4 42 1 7 5 22 2 8 6 23 2 9 7 12 1 10 7 17 1 11 7 18 1 12 8 9 1 13 8 14 1 14 8 26 1 15 9 10 2 16 9 11 1 17 10 15 1 18 10 19 1 19 11 16 2 20 11 20 1 21 12 14 1 22 12 24 1 23 12 25 1 24 13 15 2 25 13 16 1 26 13 21 1 27 16 27 1 28 17 23 1 29 17 28 1 30 17 29 1 31 18 22 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1