@MOLECULE 50312606 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 5.5970 6.0809 -1.7426 S 1 noname -0.0613 2 O1 5.6205 6.1196 -0.1532 O.2 1 noname -0.1932 3 O2 4.6825 7.2617 -2.2879 O.2 1 noname -0.1932 4 N1 4.9563 4.5620 -2.2737 N.3 1 noname 0.0110 5 C1 7.2716 6.2790 -2.3724 C.3 1 noname 0.0604 6 C2 5.9145 3.4622 -1.9169 C.3 1 noname 0.0290 7 C3 3.5318 4.4510 -1.8560 C.3 1 noname 0.0290 8 C4 5.4903 2.5828 -0.6985 C.3 1 noname 0.0128 9 C5 3.0896 2.9887 -1.6486 C.3 1 noname 0.0128 10 N2 4.0310 2.2392 -0.7377 N.3 1 noname -0.2955 11 C6 3.4923 2.1275 0.6233 C.3 1 noname 0.0330 12 C7 2.1677 1.4881 0.6179 C.2 1 noname 0.0515 13 S2 1.8425 -0.1264 0.0118 S.3 1 noname -0.1964 14 C8 0.9508 2.1408 0.8475 C.2 1 noname 0.0404 15 C9 0.1101 0.0122 0.1324 C.2 1 noname 0.0030 16 C10 -0.1568 1.3191 0.5910 C.2 1 noname 0.0863 17 C11 -0.9514 -0.8959 -0.0572 C.2 1 noname 0.0744 18 N3 -1.4297 1.6954 0.8106 N.2 1 noname -0.2379 19 N4 -2.1962 -0.4237 0.1905 N.2 1 noname -0.2283 20 N5 -0.8269 -2.2079 -0.3772 N.3 1 noname -0.0828 21 C12 -2.4777 0.8403 0.6217 C.2 1 noname 0.0811 22 C13 -0.7147 -2.6191 -1.7610 C.3 1 noname 0.0282 23 C14 -1.0053 -3.1527 0.6997 C.3 1 noname 0.0282 24 C15 -3.8123 1.2394 0.8851 C.2 1 noname 0.0076 25 C16 -1.5701 -3.8916 -2.0717 C.3 1 noname 0.0599 26 C17 -2.2449 -4.0420 0.3796 C.3 1 noname 0.0599 27 C18 -4.9273 0.3697 0.6907 C.2 1 noname 0.0471 28 C19 -4.1299 2.5431 1.3632 C.2 1 noname 0.0471 29 O3 -2.5478 -4.2364 -1.0403 O.3 1 noname -0.3786 30 N6 -6.2057 0.7851 0.9469 N.2 1 noname -0.2252 31 N7 -5.4220 2.9195 1.6075 N.2 1 noname -0.2252 32 C20 -6.4595 2.0511 1.4017 C.2 1 noname 0.0970 33 N8 -7.7191 2.4387 1.6444 N.3 1 noname -0.0784 34 H1 7.9667 6.3612 -1.5368 H 1 noname 0.0440 35 H2 7.5355 5.4140 -2.9809 H 1 noname 0.0440 36 H3 7.3265 7.1817 -2.9809 H 1 noname 0.0440 37 H4 5.9166 2.8027 -2.7847 H 1 noname 0.0458 38 H5 6.8292 3.9756 -1.6203 H 1 noname 0.0458 39 H6 3.4755 4.9376 -0.8822 H 1 noname 0.0458 40 H7 2.9520 4.8390 -2.6935 H 1 noname 0.0458 41 H8 6.0162 1.6327 -0.7931 H 1 noname 0.0444 42 H9 5.6225 3.1922 0.1955 H 1 noname 0.0444 43 H10 2.1336 3.0227 -1.1262 H 1 noname 0.0444 44 H11 3.1628 2.4997 -2.6200 H 1 noname 0.0444 45 H12 4.1581 1.4543 1.1633 H 1 noname 0.0489 46 H13 3.3419 3.1467 0.9792 H 1 noname 0.0489 47 H14 0.8742 3.1734 1.1879 H 1 noname 0.0657 48 H15 -1.1364 -1.7914 -2.3313 H 1 noname 0.0459 49 H16 0.3340 -2.8886 -1.8860 H 1 noname 0.0459 50 H17 -0.1182 -3.7859 0.6853 H 1 noname 0.0459 51 H18 -1.2333 -2.5539 1.5815 H 1 noname 0.0459 52 H19 -2.1739 -3.6621 -2.9497 H 1 noname 0.0580 53 H20 -0.8849 -4.7391 -2.0879 H 1 noname 0.0580 54 H21 -2.0110 -5.0435 0.7404 H 1 noname 0.0580 55 H22 -3.1158 -3.5129 0.7665 H 1 noname 0.0580 56 H23 -4.7974 -0.6515 0.3324 H 1 noname 0.0848 57 H24 -3.3519 3.2834 1.5497 H 1 noname 0.0848 58 H25 -7.9366 3.4207 1.7359 H 1 noname 0.1273 59 H26 -8.4510 1.7487 1.7359 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 11 46 1 51 14 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1