@MOLECULE DB07504 53 55 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.1451 -2.3147 0.0017 Br 1 noname -0.0456 2 C1 0.3213 -0.6639 -0.7095 C.2 1 noname 0.0074 3 C2 1.4060 0.1122 -0.2047 C.2 1 noname 0.0648 4 C3 -0.3771 -0.0727 -1.8033 C.2 1 noname 0.0339 5 N1 1.7328 1.3311 -0.7469 N.2 1 noname -0.2240 6 N2 2.1240 -0.3593 0.8237 N.3 1 noname 0.0099 7 N3 -0.0140 1.1500 -2.3130 N.2 1 noname -0.2490 8 C4 1.0410 1.8834 -1.8069 C.2 1 noname 0.0871 9 C5 2.0450 0.4955 1.8527 C.2 1 noname -0.0315 10 N4 1.3776 3.0746 -2.3201 N.3 1 noname 0.0284 11 C6 2.7132 0.2180 3.0395 C.2 1 noname -0.0579 12 C7 1.2948 1.6595 1.7332 C.2 1 noname -0.0579 13 C8 0.7051 4.0421 -1.6819 C.2 1 noname -0.0400 14 C9 2.6313 1.1047 4.1069 C.2 1 noname -0.0630 15 C10 1.2129 2.5462 2.8006 C.2 1 noname -0.0630 16 C11 0.8906 5.3716 -2.0425 C.2 1 noname -0.0436 17 C12 -0.1780 3.7161 -0.6591 C.2 1 noname -0.0436 18 C13 1.8811 2.2688 3.9874 C.2 1 noname -0.0828 19 C14 0.1930 6.3751 -1.3805 C.2 1 noname -0.0299 20 C15 -0.8756 4.7197 0.0029 C.2 1 noname -0.0299 21 C16 -0.6902 6.0492 -0.3578 C.2 1 noname -0.0201 22 O1 -1.3677 7.0238 0.2852 O.3 1 noname -0.2767 23 C17 -0.6114 7.4686 1.4017 C.3 1 noname 0.0806 24 C18 -1.3793 8.5732 2.1305 C.3 1 noname 0.0906 25 O2 -0.6230 9.0180 3.2470 O.3 1 noname -0.3892 26 C19 -1.6162 9.7449 1.1755 C.3 1 noname 0.0260 27 N5 -2.3499 10.8005 1.8719 N.3 1 noname -0.3066 28 C20 -2.5763 11.9201 0.9594 C.3 1 noname -0.0135 29 C21 -3.6360 10.2784 2.3312 C.3 1 noname -0.0135 30 H1 -1.2239 -0.5765 -2.2694 H 1 noname 0.0853 31 H2 2.6442 -1.2250 0.8234 H 1 noname 0.1357 32 H3 2.0363 3.2207 -3.0717 H 1 noname 0.1373 33 H4 3.3015 -0.6948 3.1332 H 1 noname 0.0639 34 H5 0.7708 1.8771 0.8025 H 1 noname 0.0639 35 H6 3.1553 0.8871 5.0376 H 1 noname 0.0623 36 H7 0.6246 3.4590 2.7069 H 1 noname 0.0623 37 H8 1.5831 5.6272 -2.8445 H 1 noname 0.0640 38 H9 -0.3235 2.6735 -0.3763 H 1 noname 0.0640 39 H10 1.8169 2.9641 4.8244 H 1 noname 0.0622 40 H11 0.3384 7.4177 -1.6633 H 1 noname 0.0650 41 H12 -1.5682 4.4640 0.8049 H 1 noname 0.0650 42 H13 -0.5433 6.6087 2.0681 H 1 noname 0.0599 43 H14 0.2946 7.9069 0.9832 H 1 noname 0.0599 44 H15 -2.3166 8.2005 2.5435 H 1 noname 0.0638 45 H16 -0.2935 8.2587 3.7333 H 1 noname 0.2106 46 H17 -0.6431 10.1690 0.9277 H 1 noname 0.0458 47 H18 -2.2759 9.3941 0.3819 H 1 noname 0.0458 48 H19 -2.7597 12.8270 1.5356 H 1 noname 0.0394 49 H20 -1.6967 12.0604 0.3312 H 1 noname 0.0394 50 H21 -3.4413 11.7076 0.3312 H 1 noname 0.0394 51 H22 -3.6564 10.2701 3.4210 H 1 noname 0.0394 52 H23 -4.4399 10.9126 1.9576 H 1 noname 0.0394 53 H24 -3.7704 9.2633 1.9576 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 17 20 2 22 19 21 2 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 26 27 1 30 27 28 1 31 27 29 1 32 4 30 1 33 6 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 28 48 1 51 28 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1