@MOLECULE 125494 68 71 1 SMALL USER_CHARGES @ATOM 1 F1 -7.3905 -3.7984 1.6557 F 1 noname -0.1465 2 C1 -6.8777 -2.6770 2.0707 C.2 1 noname 0.0783 3 C2 -7.2957 -2.0509 3.2784 C.2 1 noname 0.0787 4 C3 -5.8554 -1.9894 1.3442 C.2 1 noname 0.0228 5 O1 -8.2579 -2.6328 4.0255 O.3 1 noname -0.2346 6 N1 -6.7398 -0.8650 3.7010 N.2 1 noname -0.2146 7 C4 -5.2771 -0.7542 1.7820 C.2 1 noname 0.0044 8 C5 -9.5305 -2.1577 3.6118 C.3 1 noname 0.0441 9 C6 -5.7576 -0.2095 2.9989 C.2 1 noname 0.0025 10 N2 -4.3248 -0.2119 0.9780 N.3 1 noname 0.0154 11 C7 -3.4275 0.8063 0.7949 C.2 1 noname 0.0633 12 N3 -2.8505 0.4443 -0.4018 N.2 1 noname -0.2455 13 C8 -2.9746 2.0052 1.5023 C.2 1 noname 0.0131 14 C9 -1.8356 1.1128 -1.0056 C.2 1 noname 0.0174 15 C10 -3.4382 2.6820 2.7116 C.2 1 noname 0.0827 16 C11 -1.8690 2.6264 0.8916 C.2 1 noname 0.0031 17 C12 -1.3210 2.2362 -0.3562 C.2 1 noname -0.0293 18 N4 -2.8968 3.8881 3.1444 N.2 1 noname -0.2172 19 N5 -4.4073 2.1515 3.4968 N.2 1 noname -0.2386 20 C13 -0.3516 3.1026 -1.0450 C.3 1 noname 0.0251 21 C14 -3.2914 4.4984 4.3030 C.2 1 noname 0.0964 22 C15 -4.8347 2.7240 4.6613 C.2 1 noname 0.0686 23 N6 -1.0204 4.1619 -1.8504 N.3 1 noname -0.2964 24 N7 -4.2592 3.8948 5.0470 N.2 1 noname -0.2274 25 N8 -2.7419 5.6561 4.6946 N.3 1 noname -0.0771 26 C16 -5.8782 2.0978 5.4680 C.3 1 noname 0.0696 27 C17 -0.0383 4.7936 -2.7968 C.3 1 noname 0.0120 28 C18 -1.9664 5.0335 -1.0630 C.3 1 noname 0.0120 29 C19 -0.3103 6.3139 -3.0314 C.3 1 noname 0.0199 30 C20 -1.3189 6.3754 -0.6476 C.3 1 noname 0.0199 31 N9 -0.7462 7.1050 -1.8240 N.3 1 noname -0.0598 32 C21 -0.6232 8.4392 -1.8036 C.2 1 noname -0.0301 33 O2 -0.9877 9.0852 -0.7975 O.2 1 noname -0.2903 34 N10 -0.1095 9.0809 -2.8619 N.3 1 noname -0.0576 35 C22 0.0199 10.4848 -2.8404 C.3 1 noname 0.1028 36 C23 0.3018 8.3523 -3.9968 C.3 1 noname -0.0041 37 C24 1.3885 10.8622 -2.2700 C.3 1 noname 0.4015 38 F2 1.5143 12.2273 -2.2492 F 1 noname -0.1696 39 F3 1.5026 10.3732 -0.9943 F 1 noname -0.1696 40 F4 2.3751 10.3243 -3.0555 F 1 noname -0.1696 41 H1 -5.4999 -2.4278 0.4118 H 1 noname 0.0672 42 H2 -10.1366 -1.9314 4.4890 H 1 noname 0.0535 43 H3 -9.4046 -1.2547 3.0144 H 1 noname 0.0535 44 H4 -10.0271 -2.9222 3.0144 H 1 noname 0.0535 45 H5 -5.3666 0.7256 3.4000 H 1 noname 0.0857 46 H6 -4.2540 -0.8247 0.1782 H 1 noname 0.1358 47 H7 -1.4527 0.7646 -1.9649 H 1 noname 0.0843 48 H8 -1.4082 3.4622 1.4181 H 1 noname 0.0635 49 H9 0.2031 3.6162 -0.2598 H 1 noname 0.0481 50 H10 0.1735 2.4618 -1.7534 H 1 noname 0.0481 51 H11 -1.7446 5.7173 4.8422 H 1 noname 0.1273 52 H12 -3.3250 6.4674 4.8422 H 1 noname 0.1273 53 H13 -5.6510 2.2341 6.5253 H 1 noname 0.0312 54 H14 -6.8392 2.5590 5.2405 H 1 noname 0.0312 55 H15 -5.9233 1.0328 5.2405 H 1 noname 0.0312 56 H16 0.9286 4.7206 -2.2991 H 1 noname 0.0444 57 H17 -0.1983 4.2948 -3.7527 H 1 noname 0.0444 58 H18 -2.7802 5.2778 -1.7459 H 1 noname 0.0444 59 H19 -2.1729 4.4882 -0.1421 H 1 noname 0.0444 60 H20 0.6471 6.7508 -3.3155 H 1 noname 0.0449 61 H21 -1.1576 6.3664 -3.7151 H 1 noname 0.0449 62 H22 -2.1207 7.0096 -0.2693 H 1 noname 0.0449 63 H23 -0.4693 6.1322 -0.0095 H 1 noname 0.0449 64 H24 -0.0094 10.7932 -3.8855 H 1 noname 0.0530 65 H25 -0.7452 10.8345 -2.1473 H 1 noname 0.0530 66 H26 0.2268 7.2848 -3.7900 H 1 noname 0.0399 67 H27 -0.3386 8.6045 -4.8421 H 1 noname 0.0399 68 H28 1.3349 8.6045 -4.2357 H 1 noname 0.0399 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 23 27 1 30 23 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 37 38 1 42 37 39 1 43 37 40 1 44 4 41 1 45 8 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 14 47 1 51 16 48 1 52 20 49 1 53 20 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 35 64 1 68 35 65 1 69 36 66 1 70 36 67 1 71 36 68 1 @SUBSTRUCTURE 1 noname 1