@MOLECULE 125329 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 5.7701 3.6271 1.6139 S 1 noname -0.0613 2 O1 6.7966 4.5796 2.3670 O.2 1 noname -0.1932 3 O2 6.5564 2.7176 0.5734 O.2 1 noname -0.1932 4 N1 4.9644 2.6186 2.7687 N.3 1 noname 0.0110 5 C1 4.5552 4.6265 0.7391 C.3 1 noname 0.0604 6 C2 3.5862 2.2635 2.2537 C.3 1 noname 0.0295 7 C3 5.8974 1.5161 3.2122 C.3 1 noname 0.0295 8 C4 2.9286 1.0924 3.0354 C.3 1 noname 0.0203 9 C5 5.1471 0.3851 3.9767 C.3 1 noname 0.0203 10 N2 3.9955 0.0741 3.0720 N.3 1 noname -0.0650 11 C6 3.6125 -1.2704 2.5742 C.2 1 noname 0.0195 12 O3 2.4085 -1.5905 2.4719 O.2 1 noname -0.2935 13 C7 4.6707 -2.2187 2.2037 C.2 1 noname 0.0057 14 C8 4.3323 -3.5813 2.3309 C.2 1 noname 0.0506 15 C9 6.0246 -1.8573 1.9875 C.2 1 noname 0.0371 16 N3 5.3229 -4.5079 2.2506 N.2 1 noname -0.2340 17 C10 7.0738 -2.8082 1.9424 C.2 1 noname 0.0260 18 C11 6.6345 -4.1588 2.0777 C.2 1 noname 0.0770 19 C12 8.4406 -2.3741 1.8259 C.2 1 noname 0.0828 20 N4 7.4320 -5.2069 1.7554 N.3 1 noname 0.0179 21 N5 9.4593 -3.2841 1.6782 N.2 1 noname -0.2166 22 N6 8.7633 -1.0379 1.8968 N.2 1 noname -0.2380 23 C13 7.5343 -5.6410 0.4654 C.2 1 noname 0.0044 24 C14 10.7630 -2.8877 1.6548 C.2 1 noname 0.0965 25 C15 10.0591 -0.6195 1.8797 C.2 1 noname 0.0687 26 C16 8.3738 -6.7685 0.2079 C.2 1 noname 0.0026 27 C17 6.8548 -5.0231 -0.6505 C.2 1 noname 0.0229 28 N7 11.0436 -1.5574 1.7807 N.2 1 noname -0.2269 29 N8 11.7484 -3.7844 1.5113 N.3 1 noname -0.0771 30 C18 10.3866 0.8007 1.9654 C.3 1 noname 0.0696 31 N9 8.4974 -7.2054 -1.0965 N.2 1 noname -0.2146 32 C19 6.9990 -5.4907 -1.9812 C.2 1 noname 0.0784 33 C20 7.8588 -6.6205 -2.1723 C.2 1 noname 0.0788 34 F1 6.3827 -4.9234 -2.9766 F 1 noname -0.1465 35 O4 8.0461 -7.1173 -3.4135 O.3 1 noname -0.2346 36 C21 9.1542 -6.4691 -4.0205 C.3 1 noname 0.0441 37 H1 3.9242 5.1455 1.4606 H 1 noname 0.0440 38 H2 5.0682 5.3569 0.1134 H 1 noname 0.0440 39 H3 3.9374 3.9822 0.1134 H 1 noname 0.0440 40 H4 2.9702 3.1436 2.4382 H 1 noname 0.0458 41 H5 3.7383 1.9087 1.2343 H 1 noname 0.0458 42 H6 6.2851 1.0723 2.2952 H 1 noname 0.0458 43 H7 6.5804 1.9780 3.9252 H 1 noname 0.0458 44 H8 2.7483 1.4110 4.0621 H 1 noname 0.0449 45 H9 2.1115 0.6855 2.4396 H 1 noname 0.0449 46 H10 5.7859 -0.4974 4.0107 H 1 noname 0.0449 47 H11 4.7383 0.7979 4.8989 H 1 noname 0.0449 48 H12 3.3078 -3.9173 2.4908 H 1 noname 0.0848 49 H13 6.2693 -0.8041 1.8501 H 1 noname 0.0640 50 H14 7.9559 -5.6696 2.4845 H 1 noname 0.1358 51 H15 8.9141 -7.2897 0.9981 H 1 noname 0.0857 52 H16 6.2040 -4.1654 -0.4808 H 1 noname 0.0672 53 H17 11.5311 -4.7692 1.4572 H 1 noname 0.1273 54 H18 12.7084 -3.4753 1.4572 H 1 noname 0.1273 55 H19 10.4545 1.0954 3.0126 H 1 noname 0.0312 56 H20 11.3421 0.9836 1.4738 H 1 noname 0.0312 57 H21 9.6076 1.3835 1.4738 H 1 noname 0.0312 58 H22 9.8169 -6.0815 -3.2467 H 1 noname 0.0535 59 H23 9.6975 -7.1824 -4.6403 H 1 noname 0.0535 60 H24 8.7988 -5.6460 -4.6403 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 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 2 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 14 48 1 52 15 49 1 53 20 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 36 58 1 62 36 59 1 63 36 60 1 @SUBSTRUCTURE 1 noname 1