@MOLECULE 125322 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 3.9034 -4.3620 3.4691 S 1 noname -0.0336 2 O1 5.4460 -4.5873 3.7819 O.2 1 noname -0.1969 3 O2 3.3743 -5.5372 2.5379 O.2 1 noname -0.1969 4 C1 3.6942 -2.8470 2.6606 C.2 1 noname 0.0072 5 C2 2.9738 -4.3530 5.0104 C.3 1 noname 0.0505 6 C3 4.8382 -2.0043 2.4752 C.2 1 noname 0.0116 7 C4 2.3854 -2.4880 2.2050 C.2 1 noname 0.0116 8 C5 4.6614 -0.7511 1.8088 C.2 1 noname -0.0368 9 C6 2.2257 -1.2348 1.5418 C.2 1 noname -0.0368 10 C7 3.3599 -0.3608 1.3426 C.2 1 noname -0.0197 11 C8 3.2700 0.9716 0.6671 C.3 1 noname 0.0451 12 C9 1.9477 1.3725 0.1183 C.2 1 noname -0.0354 13 C10 1.0085 2.0483 0.9162 C.2 1 noname 0.0094 14 C11 1.5292 0.9535 -1.1581 C.2 1 noname -0.0043 15 N1 -0.2602 2.2096 0.4488 N.2 1 noname -0.2484 16 C12 0.2013 1.1007 -1.6649 C.2 1 noname 0.0100 17 C13 -0.7387 1.7707 -0.7683 C.2 1 noname 0.0573 18 C14 0.0542 0.5095 -2.9898 C.2 1 noname 0.0827 19 N2 -2.0973 2.1721 -0.7131 N.3 1 noname 0.0143 20 N3 -1.1444 0.5889 -3.6141 N.2 1 noname -0.2173 21 N4 1.0732 -0.1376 -3.6886 N.2 1 noname -0.2387 22 C15 -3.3252 2.2830 -1.3638 C.2 1 noname 0.0044 23 C16 -1.3805 0.0939 -4.8713 C.2 1 noname 0.0964 24 C17 0.8929 -0.6484 -4.9387 C.2 1 noname 0.0686 25 C18 -4.4847 2.9094 -0.7652 C.2 1 noname 0.0025 26 C19 -3.5082 1.7913 -2.6840 C.2 1 noname 0.0228 27 N5 -0.3504 -0.5108 -5.5073 N.2 1 noname -0.2275 28 N6 -2.5851 0.2048 -5.4477 N.3 1 noname -0.0771 29 C20 1.9801 -1.3170 -5.6476 C.3 1 noname 0.0696 30 N7 -5.6561 2.9789 -1.4993 N.2 1 noname -0.2146 31 C21 -4.7012 1.8512 -3.4479 C.2 1 noname 0.0783 32 C22 -5.7844 2.4803 -2.7776 C.2 1 noname 0.0787 33 F1 -4.7955 1.3730 -4.6542 F 1 noname -0.1465 34 O3 -6.9718 2.5926 -3.4101 O.3 1 noname -0.2346 35 C23 -7.7661 1.4488 -3.1323 C.3 1 noname 0.0441 36 H1 2.7835 -5.3788 5.3260 H 1 noname 0.0430 37 H2 3.5496 -3.8374 5.7790 H 1 noname 0.0430 38 H3 2.0254 -3.8374 4.8597 H 1 noname 0.0430 39 H4 5.8213 -2.3099 2.8331 H 1 noname 0.0638 40 H5 1.5338 -3.1507 2.3589 H 1 noname 0.0638 41 H6 5.5177 -0.0941 1.6565 H 1 noname 0.0626 42 H7 1.2365 -0.9450 1.1873 H 1 noname 0.0626 43 H8 3.4834 1.7023 1.4472 H 1 noname 0.0366 44 H9 3.9233 0.8958 -0.2022 H 1 noname 0.0366 45 H10 1.2641 2.4475 1.8977 H 1 noname 0.0842 46 H11 2.2807 0.4856 -1.7940 H 1 noname 0.0635 47 H12 -2.2678 2.5509 0.2075 H 1 noname 0.1358 48 H13 -4.4757 3.3296 0.2405 H 1 noname 0.0857 49 H14 -2.6469 1.3209 -3.1584 H 1 noname 0.0672 50 H15 -2.9588 1.1176 -5.6649 H 1 noname 0.1273 51 H16 -3.1192 -0.6244 -5.6649 H 1 noname 0.1273 52 H17 2.6757 -1.7448 -4.9257 H 1 noname 0.0312 53 H18 1.5719 -2.1108 -6.2732 H 1 noname 0.0312 54 H19 2.5044 -0.5946 -6.2732 H 1 noname 0.0312 55 H20 -7.8547 1.3213 -2.0534 H 1 noname 0.0535 56 H21 -8.7577 1.5813 -3.5651 H 1 noname 0.0535 57 H22 -7.2957 0.5660 -3.5651 H 1 noname 0.0535 @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 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 33 1 36 31 32 1 37 32 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 8 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 35 55 1 59 35 56 1 60 35 57 1 @SUBSTRUCTURE 1 noname 1