@MOLECULE DB02241 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.5749 -1.1714 0.8124 O.2 1 noname -0.2647 2 C1 1.7519 -0.4662 0.1896 C.2 1 noname 0.1251 3 N1 0.3909 -0.2118 0.4589 N.3 1 noname 0.1080 4 C2 1.9365 0.3724 -1.0910 C.3 1 noname 0.2714 5 C3 -0.0627 0.7747 -0.3199 C.2 1 noname 0.0355 6 C4 -0.4228 -0.8680 1.3057 C.2 1 noname -0.0052 7 O2 3.1259 1.1401 -0.9848 O.3 1 noname -0.2136 8 N2 0.7997 1.1666 -1.1734 N.2 1 noname -0.2079 9 C5 2.0121 -0.5507 -2.3316 C.3 1 noname 0.0343 10 C6 -1.3519 1.1988 -0.1854 C.2 1 noname 0.0614 11 C7 -1.7065 -0.4722 1.3635 C.2 1 noname 0.0089 12 O3 3.0401 1.9370 0.0513 O.3 1 noname -0.2334 13 C8 2.1867 0.2611 -3.5324 C.2 1 noname -0.0646 14 N3 -2.1219 0.5530 0.6330 N.2 1 noname -0.2142 15 C9 -1.8392 2.3216 -0.9248 C.3 1 noname 0.0181 16 C10 -2.5814 -1.1257 2.1741 C.2 1 noname -0.0418 17 C11 1.2406 0.2101 -4.5494 C.2 1 noname -0.0466 18 C12 3.2990 1.0851 -3.6587 C.2 1 noname -0.0466 19 C13 -2.3877 1.8647 -2.1984 C.2 1 noname -0.0523 20 C14 -3.9090 -0.7183 2.2356 C.2 1 noname -0.0239 21 C15 -2.1482 -2.2010 2.9410 C.2 1 noname -0.0239 22 C16 1.4068 0.9831 -5.6927 C.2 1 noname -0.0310 23 C17 3.4653 1.8580 -4.8019 C.2 1 noname -0.0310 24 C18 -1.8501 2.3290 -3.3932 C.2 1 noname -0.0555 25 C19 -3.4475 0.9655 -2.2161 C.2 1 noname -0.0555 26 C20 -4.8033 -1.3863 3.0640 C.2 1 noname -0.0237 27 C21 -3.0425 -2.8689 3.7694 C.2 1 noname -0.0237 28 C22 2.5191 1.8070 -5.8190 C.2 1 noname -0.0018 29 C23 -2.3723 1.8940 -4.6057 C.2 1 noname -0.0601 30 C24 -3.9696 0.5305 -3.4287 C.2 1 noname -0.0601 31 C25 -4.3700 -2.4615 3.8309 C.2 1 noname 0.0077 32 O4 2.6806 2.5577 -6.9293 O.3 1 noname -0.2861 33 C26 -3.4320 0.9947 -4.6235 C.2 1 noname -0.0615 34 O5 -5.2385 -3.1102 4.6354 O.3 1 noname -0.2850 35 H1 -0.0559 -1.6892 1.9214 H 1 noname 0.0784 36 H2 2.9182 -1.1504 -2.2454 H 1 noname 0.0372 37 H3 1.0439 -1.0390 -2.4426 H 1 noname 0.0372 38 H4 2.9738 1.4134 0.8532 H 1 noname 0.2548 39 H5 -2.6670 2.7344 -0.3482 H 1 noname 0.0383 40 H6 -0.9714 2.9407 -1.1525 H 1 noname 0.0383 41 H7 0.3683 -0.4360 -4.4504 H 1 noname 0.0626 42 H8 4.0410 1.1251 -2.8612 H 1 noname 0.0626 43 H9 -4.2487 0.1249 1.6342 H 1 noname 0.0630 44 H10 -1.1072 -2.5204 2.8927 H 1 noname 0.0630 45 H11 0.6649 0.9431 -6.4902 H 1 noname 0.0650 46 H12 4.3375 2.5041 -4.9009 H 1 noname 0.0650 47 H13 -1.0191 3.0342 -3.3793 H 1 noname 0.0625 48 H14 -3.8690 0.6014 -1.2792 H 1 noname 0.0625 49 H15 -5.8443 -1.0668 3.1122 H 1 noname 0.0650 50 H16 -2.7027 -3.7121 4.3707 H 1 noname 0.0650 51 H17 -1.9507 2.2581 -5.5427 H 1 noname 0.0622 52 H18 -4.8007 -0.1747 -3.4425 H 1 noname 0.0622 53 H19 2.7912 1.9833 -7.6906 H 1 noname 0.2181 54 H20 -3.8415 0.6536 -5.5743 H 1 noname 0.0622 55 H21 -5.0122 -2.9412 5.5529 H 1 noname 0.2181 @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 4 9 1 9 5 10 1 10 5 8 2 11 6 11 2 12 7 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 1 17 11 14 1 18 13 17 2 19 13 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 18 23 2 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 2 29 22 28 2 30 23 28 1 31 24 29 1 32 25 30 2 33 26 31 2 34 27 31 1 35 28 32 1 36 29 33 2 37 30 33 1 38 31 34 1 39 6 35 1 40 9 36 1 41 9 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 30 52 1 57 32 53 1 58 33 54 1 59 34 55 1 @SUBSTRUCTURE 1 noname 1