@MOLECULE 174663 59 63 1 SMALL USER_CHARGES @ATOM 1 Br1 5.0268 -0.4028 3.3620 Br 1 noname -0.0273 2 C1 4.3495 -0.0995 1.6597 C.2 1 noname 0.0460 3 N1 4.5651 -0.8418 0.5670 N.2 1 noname -0.2217 4 C2 3.5202 0.9412 1.2687 C.2 1 noname -0.0397 5 C3 3.9056 -0.3025 -0.4729 C.2 1 noname -0.0213 6 N2 3.2376 0.7826 -0.0447 N.3 1 noname -0.0112 7 C4 3.9135 -0.8114 -1.8413 C.3 1 noname 0.0468 8 C5 2.3206 1.5053 -0.7747 C.2 1 noname 0.1057 9 N3 2.2626 1.5662 -2.1467 N.2 1 noname -0.2208 10 N4 1.3339 2.1283 -0.0846 N.2 1 noname -0.2274 11 C6 1.2202 2.1522 -2.7967 C.2 1 noname 0.0531 12 C7 0.2661 2.7731 -0.6172 C.2 1 noname 0.0587 13 N5 1.1409 2.1625 -4.1766 N.2 1 noname -0.2037 14 C8 0.1436 2.7406 -2.0350 C.2 1 noname -0.0088 15 N6 -0.5369 3.4139 0.2946 N.3 1 noname -0.0850 16 C9 0.0629 2.6710 -4.8603 C.2 1 noname 0.0302 17 C10 -0.9773 3.2671 -2.7378 C.2 1 noname -0.0133 18 C11 -1.7216 2.7693 0.8335 C.3 1 noname 0.0365 19 C12 -0.0597 4.6907 0.7895 C.3 1 noname 0.0284 20 C13 0.0464 2.6386 -6.2498 C.2 1 noname -0.0382 21 C14 -1.0337 3.2292 -4.1532 C.2 1 noname -0.0099 22 C15 -1.8826 2.9946 2.3669 C.3 1 noname 0.0625 23 C16 -1.6629 1.2685 0.5419 C.3 1 noname -0.0469 24 C17 0.0796 4.6327 2.3469 C.3 1 noname 0.0599 25 C18 0.7093 1.6233 -6.9293 C.2 1 noname -0.0113 26 C19 -0.6331 3.6216 -6.9599 C.2 1 noname -0.0221 27 O1 -0.7286 3.6094 3.0274 O.3 1 noname -0.3783 28 C20 0.6928 1.5909 -8.3188 C.2 1 noname -0.0052 29 C21 -0.6497 3.5892 -8.3494 C.2 1 noname -0.0188 30 C22 0.0133 2.5739 -9.0289 C.2 1 noname 0.0214 31 C23 1.3891 0.5245 -9.0325 C.3 1 noname 0.0708 32 O2 -0.0028 2.5424 -10.3784 O.3 1 noname -0.2736 33 O3 0.4590 -0.2031 -9.8211 O.3 1 noname -0.3914 34 C24 1.1028 3.2775 -10.8822 C.3 1 noname 0.0423 35 H1 3.1497 1.7538 1.8936 H 1 noname 0.0826 36 H2 3.9134 -1.9012 -1.8237 H 1 noname 0.0309 37 H3 3.0265 -0.4564 -2.3661 H 1 noname 0.0309 38 H4 4.8064 -0.4564 -2.3558 H 1 noname 0.0309 39 H5 -1.8063 3.7065 -2.1829 H 1 noname 0.0632 40 H6 -2.5429 3.2480 0.3002 H 1 noname 0.0492 41 H7 0.9373 4.8111 0.3657 H 1 noname 0.0459 42 H8 -0.8450 5.4068 0.5473 H 1 noname 0.0459 43 H9 -1.9006 3.6204 -4.6857 H 1 noname 0.0645 44 H10 -2.6858 3.7201 2.4957 H 1 noname 0.0582 45 H11 -1.9610 2.0078 2.8233 H 1 noname 0.0582 46 H12 -1.6413 0.7164 1.4814 H 1 noname 0.0247 47 H13 -2.5421 0.9752 -0.0318 H 1 noname 0.0247 48 H14 -0.7635 1.0447 -0.0318 H 1 noname 0.0247 49 H15 1.1088 4.3417 2.5570 H 1 noname 0.0580 50 H16 -0.3090 5.5763 2.7299 H 1 noname 0.0580 51 H17 1.2422 0.8525 -6.3725 H 1 noname 0.0634 52 H18 -1.1530 4.4178 -6.4271 H 1 noname 0.0630 53 H19 -1.1825 4.3600 -8.9062 H 1 noname 0.0650 54 H20 2.0776 0.9992 -9.7317 H 1 noname 0.0615 55 H21 1.7667 -0.1724 -8.2842 H 1 noname 0.0615 56 H22 -0.1465 -0.6768 -9.2462 H 1 noname 0.2105 57 H23 1.6893 3.6674 -10.0503 H 1 noname 0.0535 58 H24 1.7266 2.6235 -11.4915 H 1 noname 0.0535 59 H25 0.7412 4.1057 -11.4915 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 4 35 1 40 7 36 1 41 7 37 1 42 7 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 29 53 1 58 31 54 1 59 31 55 1 60 33 56 1 61 34 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1