@MOLECULE 125400 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 7.4645 0.2723 0.3930 S 1 noname -0.0613 2 O1 8.4893 1.4741 0.5761 O.2 1 noname -0.1932 3 O2 8.0414 -1.0288 1.1019 O.2 1 noname -0.1932 4 N1 5.9453 0.6947 1.1096 N.3 1 noname 0.0110 5 C1 7.2302 -0.0544 -1.3615 C.3 1 noname 0.0604 6 C2 5.1773 1.5828 0.1696 C.3 1 noname 0.0290 7 C3 6.1560 1.0632 2.5450 C.3 1 noname 0.0290 8 C4 4.9991 3.0438 0.6797 C.3 1 noname 0.0128 9 C5 5.0179 1.9678 3.0629 C.3 1 noname 0.0128 10 N2 4.7729 3.1545 2.1585 N.3 1 noname -0.2963 11 C6 5.3943 4.4040 2.6542 C.3 1 noname 0.0251 12 C7 4.9203 4.7420 3.9962 C.2 1 noname -0.0289 13 C8 5.7949 4.6516 5.1034 C.2 1 noname 0.0174 14 C9 3.5526 5.0430 4.1663 C.2 1 noname 0.0032 15 N3 5.2796 4.8912 6.3360 N.2 1 noname -0.2451 16 C10 3.0062 5.2658 5.4513 C.2 1 noname 0.0135 17 C11 3.9402 5.1680 6.5179 C.2 1 noname 0.0634 18 C12 1.5961 5.4794 5.6183 C.2 1 noname 0.0827 19 N4 3.4551 5.1759 7.7745 N.3 1 noname 0.0223 20 N5 1.0618 5.7050 6.8682 N.2 1 noname -0.2172 21 N6 0.7578 5.5170 4.5323 N.2 1 noname -0.2385 22 C13 3.4807 4.0792 8.5577 C.2 1 noname 0.0188 23 C14 -0.2537 5.9998 7.0406 C.2 1 noname 0.0964 24 C15 -0.5648 5.8141 4.6780 C.2 1 noname 0.0686 25 C16 2.9402 4.0647 9.8365 C.2 1 noname 0.0409 26 C17 3.9958 2.8099 8.2764 C.2 1 noname -0.1110 27 N7 -1.0406 6.0556 5.9324 N.2 1 noname -0.2274 28 N8 -0.7584 6.2276 8.2608 N.3 1 noname -0.0771 29 C18 -1.4502 5.8722 3.5185 C.3 1 noname 0.0696 30 N9 3.2855 2.8391 10.3004 N.2 1 noname -0.2978 31 N10 3.8984 2.1169 9.4110 N.3 1 noname -0.0552 32 H1 7.2075 -1.1309 -1.5308 H 1 noname 0.0440 33 H2 6.2884 0.3850 -1.6903 H 1 noname 0.0440 34 H3 8.0527 0.3850 -1.9259 H 1 noname 0.0440 35 H4 5.7903 1.6423 -0.7297 H 1 noname 0.0458 36 H5 4.1787 1.1487 0.1207 H 1 noname 0.0458 37 H6 6.0985 0.1290 3.1037 H 1 noname 0.0458 38 H7 7.0697 1.6571 2.5688 H 1 noname 0.0458 39 H8 5.9464 3.5520 0.4998 H 1 noname 0.0444 40 H9 4.0833 3.4208 0.2245 H 1 noname 0.0444 41 H10 4.1058 1.3722 3.0246 H 1 noname 0.0444 42 H11 5.3582 2.3830 4.0115 H 1 noname 0.0444 43 H12 6.4612 4.2032 2.7516 H 1 noname 0.0481 44 H13 5.0478 5.2042 2.0003 H 1 noname 0.0481 45 H14 6.8513 4.4007 5.0081 H 1 noname 0.0843 46 H15 2.9072 5.1044 3.2901 H 1 noname 0.0635 47 H16 3.0600 6.0303 8.1406 H 1 noname 0.1358 48 H17 2.3747 4.8379 10.3567 H 1 noname 0.0873 49 H18 4.4013 2.4285 7.3392 H 1 noname 0.0823 50 H19 -0.1403 6.3135 9.0550 H 1 noname 0.1273 51 H20 -1.7569 6.3135 8.3864 H 1 noname 0.1273 52 H21 -1.6953 4.8599 3.1975 H 1 noname 0.0312 53 H22 -2.3654 6.4001 3.7864 H 1 noname 0.0312 54 H23 -0.9507 6.4001 2.7062 H 1 noname 0.0312 55 H24 4.2396 1.1802 9.5733 H 1 noname 0.1747 @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 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 22 26 2 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 2 33 26 31 1 34 30 31 1 35 5 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 11 43 1 47 11 44 1 48 13 45 1 49 14 46 1 50 19 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1