@MOLECULE 127408 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.6870 -0.1255 1.6232 O.2 1 noname -0.2509 2 C1 5.4772 0.1867 1.6614 C.2 1 noname 0.1315 3 N1 4.8703 1.0511 0.7981 N.3 1 noname -0.0966 4 N2 4.5902 -0.2845 2.5624 N.3 1 noname -0.1028 5 C2 3.5743 1.1354 1.1685 C.2 1 noname 0.0661 6 C3 5.4415 1.7241 -0.3441 C.3 1 noname 0.0260 7 C4 3.4279 0.3224 2.2955 C.2 1 noname 0.0538 8 C5 4.8383 -1.2274 3.5809 C.3 1 noname 0.0008 9 C6 2.4659 1.8302 0.6269 C.2 1 noname 0.0543 10 C7 5.7834 3.2347 -0.0756 C.3 1 noname -0.0237 11 C8 6.4848 0.8998 -1.1748 C.3 1 noname -0.0237 12 C9 2.2147 0.2439 3.0037 C.2 1 noname 0.0381 13 N3 2.4712 2.5190 -0.5460 N.2 1 noname -0.2164 14 C10 1.2445 1.7462 1.3685 C.2 1 noname 0.0280 15 C11 7.1324 3.7302 -0.6760 C.3 1 noname 0.0002 16 C12 7.9326 1.2535 -0.7353 C.3 1 noname 0.0002 17 N4 1.1777 0.9883 2.5108 N.2 1 noname -0.2297 18 C13 1.3462 3.1325 -1.0346 C.2 1 noname 0.0261 19 C14 0.0911 2.4002 0.9024 C.2 1 noname 0.0050 20 N5 8.2389 2.7204 -0.7073 N.3 1 noname -0.2948 21 C15 1.4215 3.8000 -2.2737 C.2 1 noname -0.0085 22 C16 0.1367 3.1030 -0.3054 C.2 1 noname -0.0015 23 C17 9.1650 3.0457 -1.7908 C.3 1 noname 0.0722 24 C18 2.6641 4.3963 -2.6860 C.2 1 noname 0.0185 25 C19 0.2690 3.8917 -3.1397 C.2 1 noname -0.0196 26 C20 9.7258 4.3753 -1.5689 C.2 1 noname 0.0396 27 N6 2.6810 5.0387 -3.9030 N.2 1 noname -0.2564 28 C21 0.3144 4.5689 -4.3869 C.2 1 noname -0.0272 29 O2 10.9608 4.5192 -1.4398 O.2 1 noname -0.2935 30 N7 8.9166 5.4414 -1.5038 N.3 1 noname -0.0863 31 C22 1.5710 5.1338 -4.7297 C.2 1 noname 0.0048 32 C23 1.6999 5.8416 -6.0002 C.3 1 noname 0.0320 33 H1 4.5538 1.7094 -0.9765 H 1 noname 0.0477 34 H2 4.7396 -2.2344 3.1756 H 1 noname 0.0404 35 H3 5.8482 -1.0884 3.9666 H 1 noname 0.0404 36 H4 4.1188 -1.0884 4.3878 H 1 noname 0.0404 37 H5 5.0116 3.8075 -0.5897 H 1 noname 0.0296 38 H6 5.8992 3.3231 1.0046 H 1 noname 0.0296 39 H7 6.3326 -0.1484 -0.9176 H 1 noname 0.0296 40 H8 6.3893 1.2263 -2.2104 H 1 noname 0.0296 41 H9 2.0836 -0.3676 3.8964 H 1 noname 0.0857 42 H10 6.9345 3.9551 -1.7241 H 1 noname 0.0431 43 H11 7.4927 4.5136 -0.0092 H 1 noname 0.0431 44 H12 8.0271 0.9270 0.3003 H 1 noname 0.0431 45 H13 8.5937 0.8431 -1.4986 H 1 noname 0.0431 46 H14 -0.8352 2.3625 1.4756 H 1 noname 0.0646 47 H15 -0.7522 3.6171 -0.6708 H 1 noname 0.0646 48 H16 9.9926 2.3398 -1.7204 H 1 noname 0.0527 49 H17 8.5735 3.1025 -2.7045 H 1 noname 0.0527 50 H18 3.5749 4.3620 -2.0880 H 1 noname 0.0846 51 H19 -0.6726 3.4316 -2.8402 H 1 noname 0.0630 52 H20 -0.5566 4.6496 -5.0373 H 1 noname 0.0641 53 H21 9.3084 6.3720 -1.4792 H 1 noname 0.1271 54 H22 7.9149 5.3143 -1.4792 H 1 noname 0.1271 55 H23 1.7823 5.1189 -6.8120 H 1 noname 0.0295 56 H24 0.8215 6.4671 -6.1584 H 1 noname 0.0295 57 H25 2.5923 6.4671 -5.9787 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 2 33 26 30 1 34 27 31 2 35 28 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 28 52 1 57 30 53 1 58 30 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1