@MOLECULE 50092768 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.9601 1.8922 -8.0095 O.2 1 noname -0.2693 2 C1 1.8011 1.9375 -7.0858 C.2 1 noname 0.1441 3 N1 1.4964 1.6144 -5.7219 N.3 1 noname -0.1026 4 C2 3.2812 2.3486 -7.2961 C.3 1 noname 0.0792 5 C3 2.3809 1.5206 -4.7079 C.2 1 noname 0.0502 6 N2 3.9946 2.6199 -6.0537 N.3 1 noname -0.0731 7 N3 1.9473 1.0604 -3.5036 N.2 1 noname -0.2161 8 C4 3.7189 1.9254 -4.8947 C.2 1 noname 0.0810 9 C5 4.8430 3.7509 -5.8765 C.3 1 noname 0.0167 10 C6 2.7882 0.8895 -2.4641 C.2 1 noname 0.0092 11 N4 4.5526 1.7225 -3.8383 N.2 1 noname -0.2322 12 C7 5.8573 4.0369 -7.0342 C.3 1 noname -0.0346 13 C8 3.8694 4.9185 -5.4753 C.3 1 noname -0.0346 14 C9 4.1737 1.1991 -2.6248 C.2 1 noname 0.0401 15 C10 6.5369 5.4118 -6.8360 C.3 1 noname -0.0252 16 C11 4.5933 6.2561 -5.3120 C.3 1 noname -0.0252 17 C12 5.1631 0.9950 -1.6038 C.2 1 noname 0.0068 18 C13 5.4803 6.5260 -6.5578 C.3 1 noname 0.0573 19 C14 6.5327 1.3435 -1.8155 C.2 1 noname 0.0276 20 C15 4.8381 0.4126 -0.3237 C.2 1 noname -0.0095 21 O2 6.1705 7.7299 -6.3304 O.3 1 noname -0.3813 22 N5 7.4406 1.1155 -0.8139 N.2 1 noname -0.2320 23 C16 5.7739 0.1766 0.7116 C.2 1 noname -0.0038 24 C17 6.9402 8.0582 -7.4776 C.3 1 noname 0.0359 25 C18 7.0981 0.5580 0.4070 C.2 1 noname 0.0259 26 C19 8.1398 0.3585 1.4103 C.3 1 noname 0.1010 27 O3 8.7241 1.6098 1.7412 O.3 1 noname -0.3840 28 C20 9.2154 -0.5744 0.8502 C.3 1 noname -0.0306 29 C21 7.5264 -0.2657 2.6652 C.3 1 noname -0.0306 30 H1 0.5436 1.4306 -5.4416 H 1 noname 0.1388 31 H2 3.7934 1.4884 -7.7270 H 1 noname 0.0531 32 H3 3.2758 3.3013 -7.8257 H 1 noname 0.0531 33 H4 5.5330 3.4752 -5.0790 H 1 noname 0.0471 34 H5 2.3650 0.5162 -1.5316 H 1 noname 0.0863 35 H6 6.6471 3.2903 -6.9515 H 1 noname 0.0283 36 H7 5.2735 4.1134 -7.9515 H 1 noname 0.0283 37 H8 3.1852 5.0557 -6.3126 H 1 noname 0.0283 38 H9 3.4794 4.6737 -4.4873 H 1 noname 0.0283 39 H10 7.1431 5.3256 -5.9342 H 1 noname 0.0293 40 H11 7.0075 5.6597 -7.7874 H 1 noname 0.0293 41 H12 3.8213 7.0256 -5.2977 H 1 noname 0.0293 42 H13 5.2650 6.1422 -4.4612 H 1 noname 0.0293 43 H14 4.8485 6.6585 -7.4361 H 1 noname 0.0602 44 H15 6.8869 1.7859 -2.7465 H 1 noname 0.0846 45 H16 3.8050 0.1287 -0.1231 H 1 noname 0.0630 46 H17 5.4964 -0.2645 1.6689 H 1 noname 0.0643 47 H18 7.2695 7.1424 -7.9685 H 1 noname 0.0529 48 H19 6.3319 8.6422 -8.1684 H 1 noname 0.0529 49 H20 7.8100 8.6422 -7.1767 H 1 noname 0.0529 50 H21 8.7665 1.7006 2.6959 H 1 noname 0.2113 51 H22 9.7550 -1.0424 1.6735 H 1 noname 0.0263 52 H23 8.7456 -1.3450 0.2390 H 1 noname 0.0263 53 H24 9.9119 -0.0004 0.2390 H 1 noname 0.0263 54 H25 7.5649 -1.3522 2.5866 H 1 noname 0.0263 55 H26 8.0883 0.0552 3.5424 H 1 noname 0.0263 56 H27 6.4891 0.0552 2.7608 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 9 6 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 18 15 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1