@MOLECULE 50089320 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 5.5319 -2.3146 -0.7138 S 1 noname -0.0820 2 O1 4.9486 -2.0558 -2.1701 O.2 1 noname -0.1923 3 O2 6.7251 -3.3620 -0.7993 O.2 1 noname -0.1923 4 N1 6.1003 -0.8692 -0.0732 N.3 1 noname 0.0976 5 C1 4.2831 -2.9449 0.3041 C.2 1 noname 0.0614 6 C2 7.1019 -0.4068 -0.8339 C.2 1 noname 0.0413 7 C3 4.4738 -3.0091 1.6795 C.2 1 noname 0.1045 8 C4 3.0891 -3.3871 -0.2535 C.2 1 noname 0.0438 9 C5 8.4636 -0.7463 -0.6032 C.2 1 noname 0.0689 10 C6 6.8904 0.4654 -1.9402 C.2 1 noname -0.0025 11 F1 5.5913 -2.5952 2.2013 F 1 noname -0.1491 12 C7 3.4704 -3.5155 2.4973 C.2 1 noname 0.0636 13 C8 2.0857 -3.8935 0.5644 C.2 1 noname 0.0109 14 O3 8.7725 -1.5670 0.4232 O.3 1 noname -0.2398 15 N2 9.4746 -0.2588 -1.4007 N.2 1 noname -0.2225 16 C9 7.9306 1.0033 -2.8050 C.2 1 noname -0.0180 17 C10 2.2764 -3.9577 1.9397 C.2 1 noname 0.0640 18 C11 9.0080 -0.7955 1.5919 C.3 1 noname 0.0441 19 C12 9.2600 0.5811 -2.4649 C.2 1 noname 0.0042 20 C13 7.7125 1.8989 -3.9536 C.2 1 noname 0.0040 21 F2 1.3372 -4.4317 2.7052 F 1 noname -0.1601 22 C14 8.7026 2.4625 -4.8217 C.2 1 noname 0.0249 23 C15 6.3867 2.2592 -4.2853 C.2 1 noname -0.0014 24 N3 8.3542 3.2659 -5.8804 N.2 1 noname -0.2074 25 C16 5.9487 3.0701 -5.3496 C.2 1 noname 0.0228 26 C17 7.0406 3.5629 -6.1554 C.2 1 noname 0.0494 27 C18 4.5584 3.3869 -5.6530 C.2 1 noname 0.0020 28 N4 6.7315 4.3421 -7.2381 N.2 1 noname -0.2134 29 C19 3.3685 2.9267 -4.8634 C.2 1 noname -0.0198 30 C20 4.3836 4.2044 -6.8194 C.2 1 noname -0.0057 31 C21 5.4581 4.6791 -7.6071 C.2 1 noname 0.0153 32 C22 1.9988 3.2542 -5.2352 C.2 1 noname -0.0105 33 C23 3.5312 2.1163 -3.6695 C.2 1 noname -0.0105 34 C24 0.8876 2.7915 -4.4585 C.2 1 noname 0.0018 35 C25 2.4248 1.6538 -2.8980 C.2 1 noname 0.0018 36 N5 1.1732 2.0218 -3.3426 N.2 1 noname -0.2511 37 H1 5.8525 -0.3070 0.7284 H 1 noname 0.1507 38 H2 2.9396 -3.3368 -1.3320 H 1 noname 0.0641 39 H3 5.8551 0.7419 -2.1400 H 1 noname 0.0648 40 H4 3.6199 -3.5659 3.5758 H 1 noname 0.0684 41 H5 1.1494 -4.2403 0.1272 H 1 noname 0.0653 42 H6 9.1785 -1.4608 2.4383 H 1 noname 0.0535 43 H7 9.8855 -0.1667 1.4414 H 1 noname 0.0535 44 H8 8.1406 -0.1667 1.7930 H 1 noname 0.0535 45 H9 10.1321 0.9078 -3.0313 H 1 noname 0.0846 46 H10 9.7651 2.2722 -4.6704 H 1 noname 0.0846 47 H11 5.6039 1.8618 -3.6392 H 1 noname 0.0637 48 H12 3.3748 4.4812 -7.1254 H 1 noname 0.0645 49 H13 5.3060 5.2992 -8.4905 H 1 noname 0.0840 50 H14 1.8001 3.8617 -6.1181 H 1 noname 0.0645 51 H15 4.5321 1.8419 -3.3364 H 1 noname 0.0645 52 H16 -0.1483 3.0191 -4.7100 H 1 noname 0.0839 53 H17 2.5319 1.0420 -2.0023 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 1 24 20 23 2 25 22 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 2 35 29 33 1 36 30 31 2 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 18 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 @SUBSTRUCTURE 1 noname 1