@MOLECULE 125433 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 2.5059 -3.5467 -3.4654 S 1 noname -0.0613 2 O1 0.9797 -3.1905 -3.7335 O.2 1 noname -0.1932 3 O2 3.2402 -2.2878 -2.8295 O.2 1 noname -0.1932 4 N1 2.6028 -4.8854 -2.3707 N.3 1 noname 0.0110 5 C1 3.3019 -3.9837 -5.0196 C.3 1 noname 0.0604 6 C2 1.6746 -4.6557 -1.2180 C.3 1 noname 0.0290 7 C3 4.0328 -5.2082 -2.1064 C.3 1 noname 0.0290 8 C4 2.3887 -4.3015 0.1316 C.3 1 noname 0.0130 9 C5 4.2252 -5.8844 -0.7201 C.3 1 noname 0.0130 10 N2 3.7196 -5.0074 0.3905 N.3 1 noname -0.2938 11 C6 4.8147 -4.2273 1.0720 C.3 1 noname 0.0337 12 C7 4.3447 -3.3280 2.1592 C.2 1 noname -0.0285 13 C8 6.1198 -5.0063 1.5002 C.3 1 noname -0.0453 14 C9 4.1966 -3.7612 3.4994 C.2 1 noname 0.0181 15 C10 3.9285 -2.0023 1.8372 C.2 1 noname 0.0038 16 N3 3.7123 -2.9236 4.4415 N.2 1 noname -0.2456 17 C11 3.3415 -1.1498 2.8154 C.2 1 noname 0.0130 18 C12 3.3019 -1.6663 4.1519 C.2 1 noname 0.0633 19 C13 2.7782 0.0597 2.3285 C.2 1 noname 0.0827 20 N4 2.8756 -1.0874 5.3209 N.3 1 noname 0.0115 21 N5 3.5410 0.9343 1.5936 N.2 1 noname -0.2172 22 N6 1.4481 0.3157 2.5419 N.2 1 noname -0.2386 23 C14 2.4844 0.1682 5.5127 C.2 1 noname -0.0013 24 C15 2.9822 2.0641 1.0762 C.2 1 noname 0.0964 25 C16 0.8778 1.4441 2.0225 C.2 1 noname 0.0686 26 C17 1.0994 0.3608 5.7895 C.2 1 noname 0.0061 27 C18 3.4051 1.2250 5.2838 C.2 1 noname -0.0034 28 N7 1.6570 2.3004 1.3010 N.2 1 noname -0.2274 29 N8 3.7186 2.9255 0.3612 N.3 1 noname -0.0771 30 C19 -0.5385 1.7275 2.2358 C.3 1 noname 0.0696 31 C20 0.5313 1.6533 5.6555 C.2 1 noname 0.0368 32 C21 2.8357 2.5064 5.1118 C.2 1 noname 0.0530 33 F1 -0.7257 1.8774 5.9051 F 1 noname -0.1612 34 C22 1.4049 2.6893 5.2352 C.2 1 noname 0.0029 35 N9 3.6341 3.5343 4.7027 N.2 1 noname -0.2629 36 C23 0.8747 3.9481 4.8416 C.2 1 noname -0.0149 37 C24 3.1247 4.7500 4.3250 C.2 1 noname -0.0004 38 C25 1.7255 4.9796 4.3681 C.2 1 noname -0.0447 39 H1 3.3489 -5.0688 -5.1112 H 1 noname 0.0440 40 H2 2.7273 -3.5735 -5.8500 H 1 noname 0.0440 41 H3 4.3116 -3.5735 -5.0386 H 1 noname 0.0440 42 H4 1.0915 -3.7792 -1.5005 H 1 noname 0.0458 43 H5 1.1785 -5.6142 -1.0649 H 1 noname 0.0458 44 H6 4.3098 -5.9436 -2.8618 H 1 noname 0.0458 45 H7 4.5459 -4.2473 -2.0673 H 1 noname 0.0458 46 H8 2.6417 -3.2433 0.0661 H 1 noname 0.0444 47 H9 1.7261 -4.6556 0.9213 H 1 noname 0.0444 48 H10 3.5925 -6.7719 -0.7081 H 1 noname 0.0444 49 H11 5.2990 -5.9783 -0.5578 H 1 noname 0.0444 50 H12 5.0738 -3.5704 0.2416 H 1 noname 0.0515 51 H13 6.1808 -5.0427 2.5879 H 1 noname 0.0250 52 H14 6.0836 -6.0212 1.1042 H 1 noname 0.0250 53 H15 6.9959 -4.4928 1.1042 H 1 noname 0.0250 54 H16 4.4636 -4.7697 3.8154 H 1 noname 0.0843 55 H17 4.0622 -1.6323 0.8206 H 1 noname 0.0635 56 H18 2.8458 -1.6622 6.1508 H 1 noname 0.1357 57 H19 0.4770 -0.4774 6.1026 H 1 noname 0.0670 58 H20 4.4822 1.0627 5.2427 H 1 noname 0.0662 59 H21 4.6610 2.6818 0.0918 H 1 noname 0.1273 60 H22 3.3313 3.8185 0.0918 H 1 noname 0.1273 61 H23 -0.7437 1.7686 3.3056 H 1 noname 0.0312 62 H24 -0.7899 2.6855 1.7806 H 1 noname 0.0312 63 H25 -1.1392 0.9401 1.7806 H 1 noname 0.0312 64 H26 -0.1991 4.1247 4.9038 H 1 noname 0.0631 65 H27 3.8208 5.5215 3.9959 H 1 noname 0.0839 66 H28 1.3108 5.9336 4.0425 H 1 noname 0.0639 @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 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 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 1 28 23 27 2 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 2 34 27 32 1 35 31 33 1 36 31 34 1 37 32 35 2 38 32 34 1 39 34 36 2 40 35 37 1 41 36 38 1 42 37 38 2 43 5 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 11 50 1 55 13 51 1 56 13 52 1 57 13 53 1 58 14 54 1 59 15 55 1 60 20 56 1 61 26 57 1 62 27 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 30 63 1 68 36 64 1 69 37 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1