@MOLECULE DB04138 41 41 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.1139 0.2132 1.1627 Br 1 noname -0.0913 2 C1 -1.8437 -1.2233 0.9718 C.3 1 noname 0.0163 3 C2 -0.6058 -0.7143 0.2306 C.3 1 noname 0.0129 4 N1 0.3237 -1.7653 0.0910 N.3 1 noname -0.1084 5 C3 1.4079 -1.3195 -0.5582 C.2 1 noname 0.0925 6 C4 -0.2632 -2.8175 -0.6416 C.3 1 noname 0.0129 7 C5 2.4733 -0.7829 0.1552 C.2 1 noname 0.0523 8 C6 1.4671 -1.3937 -1.9449 C.2 1 noname 0.0165 9 C7 0.7454 -3.9580 -0.7931 C.3 1 noname 0.0163 10 N2 2.4178 -0.7132 1.4571 N.2 1 noname -0.0094 11 C8 3.5980 -0.3204 -0.5182 C.2 1 noname 0.1150 12 C9 2.5917 -0.9313 -2.6183 C.2 1 noname 0.0929 13 Br2 -0.0567 -5.3959 -1.7942 Br 1 noname -0.0913 14 O1 2.9794 0.1387 2.0194 O.2 1 noname -0.1431 15 O2 1.7541 -1.5707 2.1087 O.3 1 noname -0.1431 16 C10 3.6572 -0.3947 -1.9050 C.2 1 noname 0.0521 17 C11 2.6496 -1.0039 -3.9752 C.2 1 noname 0.0296 18 N3 4.7130 0.0395 -2.5372 N.2 1 noname -0.0106 19 O3 1.5410 -0.9308 -4.6879 O.3 1 noname -0.2581 20 N4 3.7747 -1.1426 -4.5587 N.2 1 noname -0.2170 21 O4 5.3411 0.9132 -2.0906 O.2 1 noname -0.1436 22 O5 5.0545 -0.4883 -3.6349 O.3 1 noname -0.1436 23 C12 3.8332 -1.2160 -5.9305 C.3 1 noname 0.1079 24 C13 4.4226 -2.4922 -6.3249 C.2 1 noname 0.1853 25 O6 3.7693 -3.2909 -7.0303 O.2 1 noname -0.2683 26 C14 5.6824 -2.8120 -5.9247 C.2 1 noname 0.1808 27 O7 6.1749 -3.8784 -6.2542 O.2 1 noname -0.2777 28 H1 -1.4404 -1.5081 1.9436 H 1 noname 0.0399 29 H2 -2.2295 -1.9871 0.2967 H 1 noname 0.0399 30 H3 -0.9014 -0.4537 -0.7857 H 1 noname 0.0443 31 H4 -0.1123 0.0253 0.8612 H 1 noname 0.0443 32 H5 -1.0884 -3.1733 -0.0247 H 1 noname 0.0443 33 H6 -0.4608 -2.4050 -1.6310 H 1 noname 0.0443 34 H7 0.6315 -1.8145 -2.5044 H 1 noname 0.0648 35 H8 1.5471 -3.4936 -1.3673 H 1 noname 0.0399 36 H9 0.9196 -4.2620 0.2390 H 1 noname 0.0399 37 H10 4.4335 0.1004 0.0412 H 1 noname 0.0672 38 H11 0.7846 -0.8810 -4.0989 H 1 noname 0.2199 39 H12 2.7979 -1.2076 -6.2713 H 1 noname 0.0602 40 H13 4.5153 -0.4241 -6.2400 H 1 noname 0.0602 41 H14 6.3280 -2.1838 -5.3108 H 1 noname 0.1131 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 10 15 1 15 11 16 2 16 12 17 1 17 12 16 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 18 22 1 23 20 23 1 24 23 24 1 25 24 25 2 26 24 26 1 27 26 27 2 28 2 28 1 29 2 29 1 30 3 30 1 31 3 31 1 32 6 32 1 33 6 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 11 37 1 38 19 38 1 39 23 39 1 40 23 40 1 41 26 41 1 @SUBSTRUCTURE 1 noname 1