@MOLECULE DB03889 54 54 1 SMALL USER_CHARGES @ATOM 1 Br1 1.7932 -2.1079 0.8002 Br 1 noname -0.0508 2 C1 1.7192 -0.2620 0.6113 C.2 1 noname -0.0419 3 C2 2.3237 0.5582 1.5567 C.2 1 noname -0.0327 4 C3 1.0592 0.2994 -0.4756 C.2 1 noname -0.0327 5 C4 2.2683 1.9398 1.4153 C.2 1 noname -0.0381 6 C5 1.0037 1.6811 -0.6170 C.2 1 noname -0.0381 7 C6 1.6083 2.5013 0.3284 C.2 1 noname -0.0149 8 N1 1.5548 3.8333 0.1921 N.3 1 noname -0.0194 9 O1 1.5742 4.3902 1.3666 O.3 1 noname -0.3190 10 C7 2.6661 4.2742 -0.5555 C.3 1 noname 0.1823 11 S1 2.5943 6.0634 -0.7386 S.3 1 noname -0.1095 12 O2 2.6450 3.6658 -1.8384 O.3 1 noname -0.3669 13 C8 4.0129 6.6263 -1.6930 C.3 1 noname 0.0276 14 C9 3.9519 8.1471 -1.8486 C.3 1 noname 0.1253 15 N2 5.0355 8.5770 -2.5777 N.2 1 noname -0.2228 16 C10 3.9731 8.7597 -0.5567 C.2 1 noname 0.0337 17 C11 4.8585 9.1946 -3.6790 C.2 1 noname 0.0210 18 O3 3.9285 10.0746 -0.4489 O.3 1 noname -0.2581 19 N3 4.0351 8.0359 0.4911 N.2 1 noname -0.2149 20 O4 3.6349 9.4213 -4.1193 O.3 1 noname -0.2650 21 C12 5.9855 9.6418 -4.4371 C.3 1 noname 0.0135 22 C13 4.0555 8.6250 1.7334 C.3 1 noname 0.1273 23 C14 6.3653 11.0578 -3.9993 C.3 1 noname -0.0208 24 C15 4.1282 7.5907 2.7613 C.2 1 noname 0.1461 25 C16 7.5711 11.5362 -4.8105 C.3 1 noname 0.0917 26 O5 3.2220 7.4952 3.6169 O.2 1 noname -0.2479 27 O6 5.1742 6.7376 2.7876 O.3 1 noname -0.2127 28 N4 7.9340 12.8892 -4.3922 N.3 1 noname -0.3194 29 C17 7.2316 11.5404 -6.2305 C.2 1 noname 0.1437 30 O7 7.8842 10.8364 -7.0312 O.2 1 noname -0.2496 31 O8 6.2131 12.3047 -6.6788 O.3 1 noname -0.2140 32 H1 2.8413 0.1179 2.4090 H 1 noname 0.0635 33 H2 0.5851 -0.3438 -1.2170 H 1 noname 0.0635 34 H3 2.7424 2.5830 2.1567 H 1 noname 0.0640 35 H4 0.4862 2.1214 -1.4693 H 1 noname 0.0640 36 H5 1.5853 3.7095 2.0434 H 1 noname 0.2383 37 H6 3.4939 3.7655 -0.0615 H 1 noname 0.0928 38 H7 2.6466 2.7109 -1.7398 H 1 noname 0.2132 39 H8 4.9254 6.4579 -1.1211 H 1 noname 0.0408 40 H9 3.9338 6.2550 -2.7147 H 1 noname 0.0408 41 H10 3.0758 8.5064 -2.3886 H 1 noname 0.0650 42 H11 3.9202 10.3195 0.4793 H 1 noname 0.2196 43 H12 3.0414 9.5312 -3.3727 H 1 noname 0.2195 44 H13 6.8043 8.9756 -4.1656 H 1 noname 0.0354 45 H14 5.6426 9.6908 -5.4706 H 1 noname 0.0354 46 H15 4.9809 9.1996 1.7728 H 1 noname 0.0624 47 H16 3.0953 9.1305 1.8366 H 1 noname 0.0624 48 H17 5.5296 11.7046 -4.2666 H 1 noname 0.0292 49 H18 6.6914 10.9894 -2.9615 H 1 noname 0.0292 50 H19 8.4387 10.8913 -4.6708 H 1 noname 0.0571 51 H20 5.4084 6.5466 3.6988 H 1 noname 0.2213 52 H21 8.9042 13.1300 -4.2477 H 1 noname 0.1191 53 H22 7.2146 13.5832 -4.2477 H 1 noname 0.1191 54 H23 5.7312 12.6662 -5.9313 H 1 noname 0.2213 @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 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 1 12 10 12 1 13 11 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 21 1 22 19 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 24 26 2 27 24 27 1 28 25 28 1 29 25 29 1 30 29 30 2 31 29 31 1 32 3 32 1 33 4 33 1 34 5 34 1 35 6 35 1 36 9 36 1 37 10 37 1 38 12 38 1 39 13 39 1 40 13 40 1 41 14 41 1 42 18 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 25 50 1 51 27 51 1 52 28 52 1 53 28 53 1 54 31 54 1 @SUBSTRUCTURE 1 noname 1