@MOLECULE 125292 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 4.4545 -9.8760 1.7547 S 1 noname -0.0336 2 O1 4.5506 -10.2254 3.3028 O.2 1 noname -0.1969 3 O2 5.8678 -10.1188 1.0678 O.2 1 noname -0.1969 4 C1 3.9983 -8.2181 1.5649 C.2 1 noname 0.0072 5 C2 3.2204 -10.9307 0.9771 C.3 1 noname 0.0505 6 C3 4.4646 -7.2627 2.5248 C.2 1 noname 0.0116 7 C4 3.1708 -7.8567 0.4558 C.2 1 noname 0.0116 8 C5 4.0859 -5.8908 2.3656 C.2 1 noname -0.0368 9 C6 2.8010 -6.4884 0.3105 C.2 1 noname -0.0368 10 C7 3.2555 -5.4988 1.2628 C.2 1 noname -0.0197 11 C8 2.9010 -4.0484 1.1747 C.3 1 noname 0.0449 12 C9 2.0428 -3.6656 0.0375 C.2 1 noname -0.0386 13 C10 2.6667 -3.4208 -1.2013 C.2 1 noname 0.0050 14 C11 0.6288 -3.7435 0.1275 C.2 1 noname -0.0133 15 N1 1.8790 -3.3269 -2.2969 N.2 1 noname -0.2512 16 C12 -0.1975 -3.6052 -1.0205 C.2 1 noname 0.0018 17 C13 0.5080 -3.4067 -2.2563 C.2 1 noname 0.0490 18 C14 -1.6280 -3.6640 -0.8848 C.2 1 noname 0.0642 19 N2 -0.1227 -3.1640 -3.4412 N.3 1 noname 0.0112 20 N3 -2.2108 -4.5587 -0.0099 N.2 1 noname -0.2502 21 C15 -2.5404 -2.8819 -1.6401 C.2 1 noname 0.0371 22 C16 0.1177 -2.0936 -4.2538 C.2 1 noname 0.0023 23 C17 -3.5542 -4.8070 0.1055 C.2 1 noname 0.0550 24 N4 -2.4160 -1.8431 -2.4723 N.2 1 noname -0.2203 25 C18 -3.8962 -3.1985 -1.5747 C.2 1 noname 0.1148 26 C19 -0.5873 -1.9132 -5.4727 C.2 1 noname 0.0043 27 C20 1.0698 -1.0854 -3.8960 C.2 1 noname -0.0397 28 N5 -4.3962 -4.1294 -0.7220 N.2 1 noname -0.2293 29 C21 -4.0640 -5.7651 1.0821 C.3 1 noname 0.0663 30 C22 -3.6446 -1.5992 -2.9722 C.2 1 noname -0.0476 31 N6 -4.5596 -2.4338 -2.4437 N.3 1 noname 0.0020 32 C23 -0.3499 -0.8034 -6.3022 C.2 1 noname -0.0590 33 C24 -1.5628 -2.6705 -6.1048 C.2 1 noname 0.0271 34 C25 1.3248 0.0351 -4.7226 C.2 1 noname -0.0466 35 N7 -1.1526 -0.9193 -7.3636 N.3 1 noname -0.0266 36 C26 0.6065 0.1798 -5.9386 C.2 1 noname -0.0486 37 N8 -1.8488 -2.0056 -7.2342 N.2 1 noname -0.3151 38 H1 2.6338 -11.4320 1.7469 H 1 noname 0.0430 39 H2 2.5618 -10.3228 0.3567 H 1 noname 0.0430 40 H3 3.7182 -11.6759 0.3567 H 1 noname 0.0430 41 H4 5.0943 -7.5730 3.3587 H 1 noname 0.0638 42 H5 2.8307 -8.6049 -0.2602 H 1 noname 0.0638 43 H6 4.4295 -5.1457 3.0832 H 1 noname 0.0626 44 H7 2.1701 -6.1985 -0.5298 H 1 noname 0.0626 45 H8 2.3073 -3.8356 2.0637 H 1 noname 0.0366 46 H9 3.8425 -3.5244 1.0098 H 1 noname 0.0366 47 H10 3.7451 -3.3055 -1.3108 H 1 noname 0.0842 48 H11 0.1670 -3.9133 1.1001 H 1 noname 0.0634 49 H12 -0.8220 -3.8286 -3.7400 H 1 noname 0.1357 50 H13 1.6209 -1.1742 -2.9597 H 1 noname 0.0639 51 H14 -3.8680 -5.3966 2.0890 H 1 noname 0.0312 52 H15 -5.1381 -5.8888 0.9432 H 1 noname 0.0312 53 H16 -3.5667 -6.7250 0.9432 H 1 noname 0.0312 54 H17 -3.8691 -0.8274 -3.7084 H 1 noname 0.1013 55 H18 -5.5459 -2.4774 -2.6564 H 1 noname 0.1552 56 H19 -2.0165 -3.6060 -5.7776 H 1 noname 0.0863 57 H20 2.0655 0.7778 -4.4263 H 1 noname 0.0623 58 H21 -1.2224 -0.2828 -8.1447 H 1 noname 0.1754 59 H22 0.7876 1.0374 -6.5866 H 1 noname 0.0643 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 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 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 2 32 25 31 1 33 25 28 1 34 26 32 1 35 26 33 1 36 27 34 2 37 30 31 1 38 32 35 1 39 32 36 2 40 33 37 2 41 34 36 1 42 35 37 1 43 5 38 1 44 5 39 1 45 5 40 1 46 6 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 11 45 1 51 11 46 1 52 13 47 1 53 14 48 1 54 19 49 1 55 27 50 1 56 29 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 31 55 1 61 33 56 1 62 34 57 1 63 35 58 1 64 36 59 1 @SUBSTRUCTURE 1 noname 1