@MOLECULE 71494949 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 7.5339 3.4651 -3.2494 S 1 noname -0.1305 2 F1 12.6385 -4.1871 -2.8048 F 1 noname -0.1659 3 F2 12.0062 -5.8136 -1.4023 F 1 noname -0.1659 4 F3 11.1305 -5.7067 -3.4600 F 1 noname -0.1659 5 O1 8.1264 3.2624 -4.7109 O.2 1 noname -0.2405 6 O2 8.9548 -4.9227 -3.5317 O.3 1 noname -0.2277 7 O3 9.7683 -6.3102 -5.8424 O.3 1 noname -0.3906 8 N1 6.0068 4.0674 -3.3555 N.2 1 noname -0.1727 9 N2 7.4126 -1.6777 -0.4640 N.3 1 noname 0.0345 10 N3 8.2022 -3.3045 -1.9944 N.2 1 noname -0.1895 11 N4 9.6523 -2.4454 -0.3445 N.2 1 noname -0.2318 12 C1 8.5715 4.6179 -2.3359 C.3 1 noname 0.0548 13 C2 8.6041 5.9626 -3.0650 C.3 1 noname -0.0338 14 C3 9.7847 4.9972 -3.1876 C.3 1 noname -0.0338 15 C4 7.4981 1.9442 -2.4257 C.2 1 noname -0.0193 16 C5 6.5343 1.7029 -1.4536 C.2 1 noname -0.0019 17 C6 8.4330 0.9636 -2.7360 C.2 1 noname -0.0019 18 C7 6.5055 0.4809 -0.7917 C.2 1 noname -0.0353 19 C8 8.4042 -0.2584 -2.0741 C.2 1 noname -0.0353 20 C9 7.4404 -0.4997 -1.1020 C.2 1 noname -0.0048 21 C10 9.2438 -4.2334 -4.7390 C.3 1 noname 0.0888 22 C11 8.9559 -5.1489 -5.9306 C.3 1 noname 0.0778 23 C12 8.3997 -2.4584 -0.9242 C.2 1 noname 0.0978 24 C13 8.3684 -2.9822 -4.8340 C.3 1 noname -0.0355 25 C14 9.2088 -4.1149 -2.4804 C.2 1 noname 0.1055 26 C15 9.2673 -4.4062 -7.2314 C.3 1 noname -0.0364 27 C16 10.5132 -4.1188 -1.8969 C.2 1 noname 0.0506 28 C17 10.6941 -3.2361 -0.7917 C.2 1 noname 0.0547 29 C18 11.5885 -4.9695 -2.3986 C.3 1 noname 0.4216 30 H1 8.4371 4.8257 -1.2744 H 1 noname 0.0487 31 H2 9.7325 4.4792 -4.1452 H 1 noname 0.0282 32 H3 10.6576 5.5508 -2.8418 H 1 noname 0.0282 33 H4 7.9912 5.9032 -3.9645 H 1 noname 0.0282 34 H5 8.7533 6.8539 -2.4555 H 1 noname 0.0282 35 H6 5.4957 4.1846 -2.5814 H 1 noname 0.2029 36 H7 5.8482 2.4225 -1.2259 H 1 noname 0.0638 37 H8 9.1402 1.1406 -3.4494 H 1 noname 0.0638 38 H9 5.7983 0.3039 -0.0784 H 1 noname 0.0639 39 H10 9.0902 -0.9780 -2.3018 H 1 noname 0.0639 40 H11 6.5586 -2.1102 -0.6206 H 1 noname 0.1373 41 H12 10.2945 -3.9433 -4.7492 H 1 noname 0.0633 42 H13 7.9052 -5.4390 -5.9203 H 1 noname 0.0624 43 H14 8.5903 -2.4530 -5.7608 H 1 noname 0.0258 44 H15 7.3177 -3.2722 -4.8238 H 1 noname 0.0258 45 H16 8.5735 -2.3299 -3.9852 H 1 noname 0.0258 46 H17 8.6436 -3.5148 -7.2991 H 1 noname 0.0257 47 H18 9.0622 -5.0585 -8.0803 H 1 noname 0.0257 48 H19 10.3179 -4.1162 -7.2416 H 1 noname 0.0257 49 H20 11.6008 -3.1877 -0.3269 H 1 noname 0.0848 50 H21 9.5839 -6.8966 -6.6056 H 1 noname 0.2105 @BOND 1 1 5 2 2 1 8 2 3 1 12 1 4 1 15 1 5 2 29 1 6 3 29 1 7 4 29 1 8 21 6 1 9 6 25 1 10 22 7 1 11 7 50 1 12 8 35 1 13 9 20 1 14 9 23 1 15 9 40 1 16 10 23 1 17 10 25 2 18 11 23 2 19 11 28 1 20 12 13 1 21 12 14 1 22 12 30 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 31 1 27 14 32 1 28 15 16 2 29 15 17 1 30 16 18 1 31 16 36 1 32 17 19 2 33 17 37 1 34 18 20 2 35 18 38 1 36 19 20 1 37 19 39 1 38 21 22 1 39 21 24 1 40 21 41 1 41 22 26 1 42 22 42 1 43 24 43 1 44 24 44 1 45 24 45 1 46 25 27 1 47 26 46 1 48 26 47 1 49 26 48 1 50 27 28 2 51 27 29 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1