@MOLECULE 125402 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3112 -4.3188 -6.3789 S 1 noname -0.0613 2 O1 -1.4099 -4.1382 -7.9556 O.2 1 noname -0.1932 3 O2 -1.8798 -5.7470 -5.9725 O.2 1 noname -0.1932 4 N1 -2.2402 -3.0837 -5.5970 N.3 1 noname 0.0110 5 C1 0.4096 -4.1902 -5.8668 C.3 1 noname 0.0604 6 C2 -3.7070 -3.2725 -5.9234 C.3 1 noname 0.0290 7 C3 -1.8203 -2.9745 -4.1681 C.3 1 noname 0.0290 8 C4 -4.6095 -3.7261 -4.7179 C.3 1 noname 0.0128 9 C5 -2.9540 -2.3463 -3.3179 C.3 1 noname 0.0128 10 N2 -4.2259 -3.1402 -3.4042 N.3 1 noname -0.2963 11 C6 -4.4206 -4.1002 -2.3094 C.3 1 noname 0.0251 12 C7 -4.3832 -3.4769 -0.9754 C.2 1 noname -0.0294 13 C8 -5.5631 -2.9447 -0.4267 C.2 1 noname 0.0173 14 C9 -3.1384 -3.2386 -0.3391 C.2 1 noname 0.0031 15 N3 -5.4682 -2.1690 0.6919 N.2 1 noname -0.2456 16 C10 -3.0353 -2.3644 0.7743 C.2 1 noname 0.0130 17 C11 -4.2784 -1.8584 1.2945 C.2 1 noname 0.0633 18 C12 -1.7046 -2.0193 1.1421 C.2 1 noname 0.0827 19 N4 -4.4793 -1.0496 2.3723 N.3 1 noname 0.0163 20 N5 -0.7522 -2.9953 1.3289 N.2 1 noname -0.2172 21 N6 -1.3467 -0.6990 1.2235 N.2 1 noname -0.2386 22 C13 -3.5775 -0.6411 3.2884 C.2 1 noname 0.0190 23 C14 0.5354 -2.6595 1.6059 C.2 1 noname 0.0964 24 C15 -0.0610 -0.3493 1.5015 C.2 1 noname 0.0686 25 C16 -2.8787 -1.5318 4.1465 C.2 1 noname 0.0032 26 C17 -3.2229 0.7419 3.3118 C.2 1 noname 0.0135 27 N7 0.8646 -1.3362 1.6921 N.2 1 noname -0.2274 28 N8 1.4639 -3.6078 1.7908 N.3 1 noname -0.0771 29 C18 0.3226 1.0564 1.5944 C.3 1 noname 0.0696 30 C19 -1.7525 -1.1043 4.8592 C.2 1 noname -0.0447 31 C20 -3.0555 -2.8760 4.4585 C.2 1 noname 0.0260 32 C21 -2.1032 1.1821 4.0758 C.2 1 noname 0.0378 33 N9 -1.2527 -2.1627 5.5045 N.3 1 noname -0.0284 34 C22 -1.3334 0.2537 4.8319 C.2 1 noname 0.0041 35 N10 -2.0292 -3.1841 5.2754 N.2 1 noname -0.3155 36 F1 -1.7821 2.4428 4.0822 F 1 noname -0.1631 37 H1 0.4654 -4.1860 -4.7782 H 1 noname 0.0440 38 H2 0.9691 -5.0408 -6.2560 H 1 noname 0.0440 39 H3 0.8364 -3.2658 -6.2560 H 1 noname 0.0440 40 H4 -4.0575 -2.2813 -6.2112 H 1 noname 0.0458 41 H5 -3.7284 -4.0890 -6.6451 H 1 noname 0.0458 42 H6 -1.6831 -3.9975 -3.8179 H 1 noname 0.0458 43 H7 -0.9827 -2.2771 -4.1552 H 1 noname 0.0458 44 H8 -5.6095 -3.3377 -4.9107 H 1 noname 0.0444 45 H9 -4.4553 -4.7983 -4.5963 H 1 noname 0.0444 46 H10 -2.6385 -2.4081 -2.2764 H 1 noname 0.0444 47 H11 -3.1812 -1.3771 -3.7619 H 1 noname 0.0444 48 H12 -5.4310 -4.4908 -2.4306 H 1 noname 0.0481 49 H13 -3.5665 -4.7763 -2.3493 H 1 noname 0.0481 50 H14 -6.5434 -3.1319 -0.8649 H 1 noname 0.0843 51 H15 -2.2439 -3.7368 -0.7130 H 1 noname 0.0635 52 H16 -5.4197 -0.7080 2.5102 H 1 noname 0.1357 53 H17 -3.8092 1.4645 2.7442 H 1 noname 0.0670 54 H18 1.1888 -4.5771 1.8605 H 1 noname 0.1273 55 H19 2.4388 -3.3532 1.8605 H 1 noname 0.1273 56 H20 0.4008 1.3431 2.6431 H 1 noname 0.0312 57 H21 1.2852 1.2034 1.1047 H 1 noname 0.0312 58 H22 -0.4320 1.6720 1.1047 H 1 noname 0.0312 59 H23 -3.8427 -3.5538 4.1281 H 1 noname 0.0863 60 H24 -0.4197 -2.1869 6.0751 H 1 noname 0.1754 61 H25 -0.4452 0.5746 5.3762 H 1 noname 0.0673 @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 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 25 31 1 34 26 32 2 35 30 33 1 36 30 34 2 37 31 35 2 38 32 36 1 39 32 34 1 40 33 35 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 13 50 1 55 14 51 1 56 19 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1