@MOLECULE 125451 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 7.0394 -2.4768 1.0198 S 1 noname -0.0612 2 O1 6.4311 -1.9908 2.4061 O.2 1 noname -0.1932 3 O2 7.2162 -4.0568 1.0434 O.2 1 noname -0.1932 4 N1 5.9681 -2.0349 -0.2674 N.3 1 noname 0.0112 5 C1 8.6413 -1.6976 0.7614 C.3 1 noname 0.0604 6 C2 6.6614 -2.2161 -1.5758 C.3 1 noname 0.0316 7 C3 4.6910 -2.7890 -0.1313 C.3 1 noname 0.0290 8 C4 5.7332 -1.8628 -2.7757 C.3 1 noname 0.0216 9 C5 3.6860 -2.3633 -1.2399 C.3 1 noname 0.0133 10 N2 4.3587 -2.4833 -2.5781 N.3 1 noname -0.2912 11 C6 5.7561 -0.3255 -2.9624 C.3 1 noname -0.0482 12 C7 3.5598 -2.9126 -3.7862 C.3 1 noname 0.0340 13 C8 2.4526 -3.9352 -3.5916 C.2 1 noname -0.0325 14 C9 3.2036 -1.7397 -4.7623 C.3 1 noname -0.0452 15 C10 2.6893 -5.3232 -3.5388 C.2 1 noname 0.0095 16 C11 1.0988 -3.5584 -3.4786 C.2 1 noname -0.0103 17 N3 1.6388 -6.1994 -3.3826 N.2 1 noname -0.2489 18 C12 -0.0570 -4.3904 -3.3658 C.2 1 noname 0.0033 19 C13 0.3109 -5.8134 -3.2857 C.2 1 noname 0.0506 20 C14 -1.3664 -3.6829 -3.3678 C.2 1 noname 0.0271 21 N4 -0.3464 -7.0264 -3.1126 N.3 1 noname 0.0132 22 N5 -2.5580 -4.3703 -3.2172 N.2 1 noname -0.2618 23 C15 -1.4622 -2.2421 -3.5358 C.2 1 noname -0.0088 24 C16 -1.5273 -7.6968 -2.9405 C.2 1 noname 0.0043 25 C17 -3.8135 -3.7990 -3.2082 C.2 1 noname 0.0544 26 C18 -2.7499 -1.6423 -3.5279 C.2 1 noname 0.0386 27 C19 -1.3639 -9.1037 -2.7850 C.2 1 noname 0.0024 28 C20 -2.8655 -7.1921 -2.9071 C.2 1 noname 0.0227 29 N6 -3.8611 -2.4358 -3.3657 N.2 1 noname -0.2517 30 C21 -5.0235 -4.5987 -3.0406 C.3 1 noname 0.0669 31 N7 -2.8804 -0.3170 -3.6771 N.3 1 noname -0.1161 32 N8 -2.4773 -9.9056 -2.6162 N.2 1 noname -0.2146 33 C22 -4.0201 -8.0165 -2.7332 C.2 1 noname 0.0783 34 C23 -3.7616 -9.4128 -2.5888 C.2 1 noname 0.0786 35 F1 -5.2253 -7.5272 -2.7081 F 1 noname -0.1465 36 O3 -4.7954 -10.2649 -2.4224 O.3 1 noname -0.2346 37 C24 -5.2450 -10.7170 -3.6912 C.3 1 noname 0.0441 38 H1 9.0973 -1.4758 1.7262 H 1 noname 0.0440 39 H2 9.2876 -2.3729 0.2007 H 1 noname 0.0440 40 H3 8.5090 -0.7723 0.2007 H 1 noname 0.0440 41 H4 7.4753 -1.4911 -1.5768 H 1 noname 0.0461 42 H5 6.8806 -3.2817 -1.6439 H 1 noname 0.0461 43 H6 4.9440 -3.8346 -0.3068 H 1 noname 0.0458 44 H7 4.2671 -2.4839 0.8254 H 1 noname 0.0458 45 H8 6.0625 -2.3012 -3.7177 H 1 noname 0.0478 46 H9 2.8722 -3.0885 -1.2403 H 1 noname 0.0444 47 H10 3.4719 -1.3039 -1.0988 H 1 noname 0.0444 48 H11 5.7633 0.1590 -1.9861 H 1 noname 0.0247 49 H12 6.6505 -0.0401 -3.5163 H 1 noname 0.0247 50 H13 4.8707 -0.0135 -3.5163 H 1 noname 0.0247 51 H14 4.2991 -3.5577 -4.2609 H 1 noname 0.0515 52 H15 2.9351 -0.8552 -4.1847 H 1 noname 0.0250 53 H16 4.0656 -1.5155 -5.3906 H 1 noname 0.0250 54 H17 2.3625 -2.0326 -5.3906 H 1 noname 0.0250 55 H18 3.6993 -5.7248 -3.6200 H 1 noname 0.0843 56 H19 0.9225 -2.4828 -3.4785 H 1 noname 0.0634 57 H20 0.3549 -7.7532 -3.1111 H 1 noname 0.1358 58 H21 -0.5780 -1.6182 -3.6662 H 1 noname 0.0679 59 H22 -0.3789 -9.5703 -2.7951 H 1 noname 0.0857 60 H23 -3.0139 -6.1182 -3.0206 H 1 noname 0.0672 61 H24 -5.2262 -4.7327 -1.9780 H 1 noname 0.0312 62 H25 -5.8645 -4.0878 -3.5093 H 1 noname 0.0312 63 H26 -4.8831 -5.5727 -3.5093 H 1 noname 0.0312 64 H27 -2.0590 0.2681 -3.7333 H 1 noname 0.1257 65 H28 -3.8000 0.0967 -3.7333 H 1 noname 0.1257 66 H29 -5.2508 -11.8069 -3.7075 H 1 noname 0.0535 67 H30 -6.2536 -10.3456 -3.8728 H 1 noname 0.0535 68 H31 -4.5759 -10.3456 -4.4674 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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 35 1 38 33 34 1 39 34 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 21 57 1 61 23 58 1 62 27 59 1 63 28 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 31 65 1 69 37 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1