@MOLECULE 92044391 119 128 1 SMALL USER_CHARGES @ATOM 1 F1 13.8210 6.1230 -4.1740 F 1 noname -0.1957 2 F2 13.5857 6.2005 -1.9114 F 1 noname -0.1957 3 O1 20.2164 3.2795 1.7412 O.2 1 noname -0.2883 4 O2 5.8045 -4.5193 -2.8734 O.2 1 noname -0.2881 5 O3 20.7126 6.6751 4.8040 O.3 1 noname -0.2031 6 O4 19.5173 4.7167 4.8754 O.2 1 noname -0.2529 7 O5 8.5174 -1.9541 -0.2512 O.3 1 noname -0.2031 8 O6 7.6214 -3.9829 -0.8041 O.2 1 noname -0.2529 9 N1 21.4743 4.8689 0.7218 N.3 1 noname -0.0566 10 N2 5.1904 -2.3395 -2.9680 N.3 1 noname -0.0546 11 N3 20.1459 5.3577 -1.9541 N.3 1 noname -0.0320 12 N4 20.3905 7.5026 -1.6041 N.2 1 noname -0.2304 13 N5 19.4460 6.1224 3.0394 N.3 1 noname -0.0302 14 N6 7.3695 -0.1836 -3.4237 N.3 1 noname -0.0324 15 N7 5.9016 1.3643 -2.9344 N.2 1 noname -0.2227 16 N8 8.3936 -2.6622 -2.4962 N.3 1 noname -0.0302 17 C1 23.7824 4.5902 0.2166 C.3 1 noname -0.0145 18 C2 24.5743 3.3925 -0.3235 C.3 1 noname -0.0457 19 C3 25.2708 4.4236 0.5667 C.3 1 noname -0.0457 20 C4 23.2019 5.5243 -0.8352 C.3 1 noname -0.0231 21 C5 22.6550 4.1394 1.1032 C.3 1 noname 0.0124 22 C6 21.8302 5.9301 -0.2378 C.3 1 noname 0.0736 23 C7 20.8732 6.2721 -1.3176 C.2 1 noname -0.0367 24 C8 20.2967 4.4955 1.4106 C.2 1 noname 0.0541 25 C9 3.6409 -0.5984 -2.9284 C.3 1 noname -0.0167 26 C10 4.0062 -2.5878 -2.1695 C.3 1 noname 0.0183 27 C11 3.7315 -1.2269 -1.5482 C.3 1 noname -0.0322 28 C12 5.0445 -0.9865 -3.5119 C.3 1 noname 0.0762 29 C13 2.4678 -1.4017 -3.5475 C.3 1 noname -0.0469 30 C14 2.7428 -2.8266 -3.0308 C.3 1 noname -0.0367 31 C15 19.1021 5.2641 1.9416 C.3 1 noname 0.0925 32 C16 18.3597 6.0394 0.8165 C.3 1 noname -0.0226 33 C17 6.0721 0.0513 -3.2532 C.2 1 noname -0.0296 34 C18 6.1538 -3.3496 -3.1775 C.2 1 noname 0.0549 35 C19 19.0030 5.9180 -2.3616 C.2 1 noname -0.0514 36 C20 19.2140 7.2896 -2.2204 C.2 1 noname 0.0219 37 C21 7.5999 -3.2004 -3.5877 C.3 1 noname 0.0925 38 C22 18.2863 7.5752 0.7544 C.3 1 noname -0.0608 39 C23 16.9581 5.4539 0.6330 C.3 1 noname -0.0608 40 C24 17.8130 5.1645 -2.5950 C.2 1 noname -0.0238 41 C25 8.3418 -4.4341 -4.1487 C.3 1 noname -0.0226 42 C26 8.0367 0.9045 -3.1401 C.2 1 noname -0.0520 43 C27 7.1312 1.9121 -2.8865 C.2 1 noname 0.0115 44 C28 19.8568 5.7606 4.2762 C.2 1 noname 0.0492 45 C29 16.5333 5.7842 -2.6678 C.2 1 noname -0.0107 46 C30 17.8872 3.7443 -2.6222 C.2 1 noname -0.0346 47 C31 7.5361 -5.0322 -5.3037 C.3 1 noname -0.0608 48 C32 9.7227 -4.0122 -4.6548 C.3 1 noname -0.0608 49 C33 9.4120 1.0622 -3.1230 C.2 1 noname -0.0198 50 C34 7.6120 3.2107 -2.6629 C.2 1 noname -0.0062 51 C35 15.3925 4.9860 -2.8400 C.2 1 noname -0.0016 52 C36 9.9509 2.3524 -2.9247 C.2 1 noname -0.0263 53 C37 15.4989 3.5920 -2.8971 C.2 1 noname -0.0113 54 C38 16.7412 2.9482 -2.8060 C.2 1 noname -0.0331 55 C39 8.1837 -2.9181 -1.1631 C.2 1 noname 0.0492 56 C40 9.0135 3.4167 -2.6908 C.2 1 noname -0.0299 57 C41 14.0144 5.4584 -2.9854 C.3 1 noname 0.2993 58 C42 14.2276 3.0681 -3.0216 C.2 1 noname -0.0128 59 C43 13.3642 4.1561 -3.0184 C.2 1 noname -0.0038 60 C44 11.3759 2.5334 -2.9939 C.2 1 noname -0.0317 61 C45 11.9651 3.8606 -3.0057 C.2 1 noname -0.0166 62 C46 21.7333 6.4429 5.7722 C.3 1 noname 0.0467 63 C47 13.7545 1.7427 -3.0988 C.2 1 noname -0.0353 64 C48 12.3608 1.4939 -3.0777 C.2 1 noname -0.0406 65 C49 7.9731 -1.8337 1.0722 C.3 1 noname 0.0467 66 H1 25.3640 4.0269 1.5777 H 1 noname 0.0273 67 H2 26.1090 4.8023 -0.0182 H 1 noname 0.0273 68 H3 24.3377 2.5056 0.2644 H 1 noname 0.0273 69 H4 24.8262 3.4024 -1.3839 H 1 noname 0.0273 70 H5 23.0457 4.9743 -1.7632 H 1 noname 0.0293 71 H6 23.8761 6.3346 -1.1126 H 1 noname 0.0293 72 H7 22.4848 3.0723 0.9603 H 1 noname 0.0441 73 H8 22.8940 4.1585 2.1665 H 1 noname 0.0441 74 H9 22.0141 6.8402 0.3220 H 1 noname 0.0553 75 H10 3.4156 0.4702 -2.8771 H 1 noname 0.0324 76 H11 4.1261 -3.3390 -1.3922 H 1 noname 0.0472 77 H12 2.7446 -1.2313 -1.0854 H 1 noname 0.0286 78 H13 4.5228 -0.8382 -0.9071 H 1 noname 0.0286 79 H14 4.9697 -1.0727 -4.5956 H 1 noname 0.0556 80 H15 1.5244 -1.0420 -3.1367 H 1 noname 0.0270 81 H16 2.4985 -1.3156 -4.6337 H 1 noname 0.0270 82 H17 1.9209 -3.1455 -2.3897 H 1 noname 0.0283 83 H18 2.9610 -3.5504 -3.8160 H 1 noname 0.0283 84 H19 18.4066 4.5310 2.4111 H 1 noname 0.0570 85 H20 20.3536 4.4195 -1.9890 H 1 noname 0.1540 86 H21 18.8712 5.7364 -0.0971 H 1 noname 0.0318 87 H22 18.5382 8.0074 -2.4237 H 1 noname 0.0860 88 H23 19.4186 7.0792 2.8674 H 1 noname 0.1343 89 H24 7.6176 -2.5483 -4.4589 H 1 noname 0.0570 90 H25 7.7864 -0.9854 -3.7210 H 1 noname 0.1540 91 H26 16.4378 5.9974 -0.1556 H 1 noname 0.0234 92 H27 16.4013 5.5453 1.5656 H 1 noname 0.0234 93 H28 17.0368 4.4020 0.3584 H 1 noname 0.0234 94 H29 17.7140 7.8763 -0.1230 H 1 noname 0.0234 95 H30 17.7986 7.9522 1.6533 H 1 noname 0.0234 96 H31 19.2943 7.9848 0.6889 H 1 noname 0.0234 97 H32 8.4555 -5.1789 -3.3610 H 1 noname 0.0318 98 H33 9.0689 -1.9955 -2.7193 H 1 noname 0.1343 99 H34 16.4086 6.7919 -2.5525 H 1 noname 0.0635 100 H35 18.7788 3.2663 -2.4683 H 1 noname 0.0629 101 H36 10.2461 -4.8826 -5.0506 H 1 noname 0.0234 102 H37 9.6090 -3.2674 -5.4425 H 1 noname 0.0234 103 H38 10.2967 -3.5861 -3.8320 H 1 noname 0.0234 104 H39 8.0596 -5.9025 -5.6994 H 1 noname 0.0234 105 H40 6.5524 -5.3328 -4.9431 H 1 noname 0.0234 106 H41 7.4224 -4.2874 -6.0913 H 1 noname 0.0234 107 H42 9.9706 0.2244 -3.2700 H 1 noname 0.0649 108 H43 6.9696 3.9886 -2.4939 H 1 noname 0.0646 109 H44 16.8229 1.9366 -2.8681 H 1 noname 0.0629 110 H45 9.3192 4.3734 -2.5319 H 1 noname 0.0629 111 H46 11.3731 4.6831 -2.9979 H 1 noname 0.0634 112 H47 22.2472 7.3791 5.9900 H 1 noname 0.0536 113 H48 21.2852 6.0532 6.6862 H 1 noname 0.0536 114 H49 22.4477 5.7189 5.3804 H 1 noname 0.0536 115 H50 14.4103 0.9615 -3.1542 H 1 noname 0.0629 116 H51 12.0967 0.5085 -3.1176 H 1 noname 0.0629 117 H52 7.4795 -0.8674 1.1755 H 1 noname 0.0536 118 H53 7.2495 -2.6312 1.2414 H 1 noname 0.0536 119 H54 8.7770 -1.9112 1.8042 H 1 noname 0.0536 @BOND 1 1 57 1 2 2 57 1 3 3 24 2 4 4 34 2 5 5 44 1 6 5 62 1 7 6 44 2 8 7 55 1 9 7 65 1 10 8 55 2 11 9 21 1 12 9 22 1 13 9 24 1 14 10 26 1 15 10 28 1 16 10 34 1 17 11 23 1 18 11 35 1 19 11 85 1 20 12 23 2 21 12 36 1 22 31 13 1 23 13 44 1 24 13 88 1 25 14 33 1 26 14 42 1 27 14 90 1 28 15 33 2 29 15 43 1 30 37 16 1 31 16 55 1 32 16 98 1 33 17 18 1 34 17 19 1 35 17 20 1 36 17 21 1 37 18 19 1 38 18 68 1 39 18 69 1 40 19 66 1 41 19 67 1 42 20 22 1 43 20 70 1 44 20 71 1 45 21 72 1 46 21 73 1 47 22 23 1 48 22 74 1 49 24 31 1 50 25 27 1 51 25 28 1 52 25 29 1 53 25 75 1 54 26 27 1 55 26 30 1 56 26 76 1 57 27 77 1 58 27 78 1 59 28 33 1 60 28 79 1 61 29 30 1 62 29 80 1 63 29 81 1 64 30 82 1 65 30 83 1 66 31 32 1 67 31 84 1 68 32 38 1 69 32 39 1 70 32 86 1 71 34 37 1 72 35 36 2 73 35 40 1 74 36 87 1 75 37 41 1 76 37 89 1 77 38 94 1 78 38 95 1 79 38 96 1 80 39 91 1 81 39 92 1 82 39 93 1 83 40 45 2 84 40 46 1 85 41 47 1 86 41 48 1 87 41 97 1 88 42 43 2 89 42 49 1 90 43 50 1 91 45 51 1 92 45 99 1 93 46 54 2 94 46 100 1 95 47 104 1 96 47 105 1 97 47 106 1 98 48 101 1 99 48 102 1 100 48 103 1 101 49 52 2 102 49 107 1 103 50 56 2 104 50 108 1 105 51 53 2 106 51 57 1 107 52 56 1 108 52 60 1 109 53 54 1 110 53 58 1 111 54 109 1 112 56 110 1 113 57 59 1 114 58 59 2 115 58 63 1 116 59 61 1 117 60 61 2 118 60 64 1 119 61 111 1 120 62 112 1 121 62 113 1 122 62 114 1 123 63 64 2 124 63 115 1 125 64 116 1 126 65 117 1 127 65 118 1 128 65 119 1 @SUBSTRUCTURE 1 noname 1