@MOLECULE DB02544 55 57 1 SMALL USER_CHARGES @ATOM 1 Br1 3.6974 -5.6973 -0.7487 Br 1 noname -0.0508 2 C1 2.8955 -4.0317 -0.5722 C.2 1 noname -0.0107 3 C2 3.5041 -3.0450 0.1947 C.2 1 noname -0.0259 4 C3 1.6865 -3.7717 -1.2069 C.2 1 noname -0.0259 5 C4 2.9039 -1.7983 0.3268 C.2 1 noname -0.0217 6 C5 1.0862 -2.5249 -1.0748 C.2 1 noname -0.0217 7 C6 1.6949 -1.5383 -0.3080 C.2 1 noname -0.0255 8 C7 1.0946 -0.2915 -0.1759 C.2 1 noname 0.0611 9 N1 1.8098 0.8442 0.0081 N.2 1 noname -0.1768 10 C8 -0.2979 -0.1165 -0.2232 C.2 1 noname 0.0249 11 S1 0.7508 2.1835 0.0696 S.3 1 noname -0.1670 12 C9 -0.7042 1.2193 0.0448 C.2 1 noname 0.0573 13 C10 -1.2629 -1.1430 -0.4549 C.2 1 noname -0.0140 14 C11 -2.0710 1.5868 0.2269 C.2 1 noname 0.0237 15 C12 -2.6364 -0.7878 -0.3029 C.2 1 noname -0.0153 16 C13 -3.0247 0.5392 0.0475 C.2 1 noname 0.0155 17 O1 -4.3359 0.8136 0.2149 O.3 1 noname -0.2736 18 C14 -4.6955 0.5964 1.5713 C.3 1 noname 0.0534 19 C15 -6.1815 0.9074 1.7610 C.3 1 noname -0.0291 20 C16 -6.5690 0.6734 3.2225 C.3 1 noname -0.0510 21 C17 -8.0550 0.9844 3.4123 C.3 1 noname -0.0520 22 C18 -8.4425 0.7504 4.8738 C.3 1 noname -0.0404 23 C19 -9.9285 1.0613 5.0635 C.3 1 noname -0.0018 24 N2 -10.2987 0.8377 6.4600 N.3 1 noname -0.3026 25 C20 -11.7187 1.1349 6.6413 C.3 1 noname 0.0158 26 C21 -10.0437 -0.5575 6.8144 C.3 1 noname -0.0130 27 C22 -12.0808 0.9162 8.0073 C.2 1 noname -0.0860 28 C23 -13.3327 1.1251 8.4050 C.2 1 noname -0.0934 29 H1 4.4522 -3.2489 0.6924 H 1 noname 0.0634 30 H2 1.2092 -4.5454 -1.8083 H 1 noname 0.0634 31 H3 3.3812 -1.0246 0.9282 H 1 noname 0.0630 32 H4 0.1382 -2.3210 -1.5726 H 1 noname 0.0630 33 H5 -0.9641 -2.1530 -0.7355 H 1 noname 0.0631 34 H6 -2.3676 2.6030 0.4865 H 1 noname 0.0665 35 H7 -3.4046 -1.5454 -0.4575 H 1 noname 0.0650 36 H8 -4.5489 -0.4698 1.7439 H 1 noname 0.0571 37 H9 -4.1222 1.3251 2.1444 H 1 noname 0.0571 38 H10 -6.3070 1.9730 1.5690 H 1 noname 0.0290 39 H11 -6.7337 0.1780 1.1684 H 1 noname 0.0290 40 H12 -6.4435 -0.3922 3.4146 H 1 noname 0.0267 41 H13 -6.0167 1.4027 3.8151 H 1 noname 0.0267 42 H14 -8.1805 2.0499 3.2202 H 1 noname 0.0267 43 H15 -8.6072 0.2550 2.8197 H 1 noname 0.0267 44 H16 -8.3170 -0.3152 5.0658 H 1 noname 0.0279 45 H17 -7.8902 1.4797 5.4663 H 1 noname 0.0279 46 H18 -10.0669 2.1274 4.8832 H 1 noname 0.0430 47 H19 -10.4937 0.3324 4.4827 H 1 noname 0.0430 48 H20 -11.8505 2.2007 6.4549 H 1 noname 0.0474 49 H21 -12.2773 0.4058 6.0544 H 1 noname 0.0474 50 H22 -10.0251 -0.6593 7.8995 H 1 noname 0.0394 51 H23 -10.8334 -1.1868 6.4040 H 1 noname 0.0394 52 H24 -9.0825 -0.8668 6.4040 H 1 noname 0.0394 53 H25 -11.3795 0.5791 8.7706 H 1 noname 0.0583 54 H26 -13.6903 2.1418 8.5680 H 1 noname 0.0535 55 H27 -14.0010 0.2796 8.5680 H 1 noname 0.0535 @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 2 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 12 1 15 12 14 1 16 13 15 2 17 14 16 2 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 27 28 2 31 3 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 28 55 1 @SUBSTRUCTURE 1 noname 1