@MOLECULE 72941449 82 88 1 SMALL USER_CHARGES @ATOM 1 S1 -0.7678 -2.1291 0.9664 S.3 1 noname -0.0976 2 S2 0.3199 -6.2950 -12.3248 S.3 1 noname -0.0976 3 F1 4.5710 -2.3161 -2.9969 F 1 noname -0.1661 4 F2 5.5362 -2.2275 -0.9787 F 1 noname -0.1661 5 F3 4.8340 -4.1889 -1.7986 F 1 noname -0.1661 6 F4 0.4587 -0.0797 -14.5280 F 1 noname -0.1661 7 F5 -1.5919 -0.6097 -15.2536 F 1 noname -0.1661 8 F6 0.2042 -1.1677 -16.4681 F 1 noname -0.1661 9 N1 -0.5628 0.2110 -4.9105 N.3 1 noname -0.3006 10 N2 0.5680 -0.9762 -7.3553 N.3 1 noname -0.3006 11 N3 0.8133 0.1667 -0.3709 N.3 1 noname -0.0074 12 N4 -0.8510 -3.6956 -11.0292 N.3 1 noname -0.0074 13 C1 -0.4009 1.0701 -6.1254 C.3 1 noname 0.0111 14 C2 -0.3187 -1.2775 -4.9866 C.3 1 noname 0.0111 15 C3 -0.2448 -1.8416 -6.4269 C.3 1 noname 0.0111 16 C4 0.6275 0.5067 -7.1505 C.3 1 noname 0.0111 17 C5 0.3457 0.8048 -3.9246 C.3 1 noname -0.0004 18 C6 -0.0345 -1.0353 -8.6820 C.3 1 noname -0.0004 19 C7 0.3923 -2.1937 -9.5596 C.3 1 noname -0.0267 20 C8 -0.1835 0.6904 -2.5066 C.3 1 noname -0.0267 21 C9 -0.9122 -2.4032 -10.3298 C.3 1 noname 0.0094 22 C10 0.9992 0.9670 -1.5737 C.3 1 noname 0.0094 23 C11 1.4625 -1.0921 -0.3567 C.2 1 noname 0.0041 24 C12 -0.5421 -3.6332 -12.3993 C.2 1 noname 0.0041 25 C13 -0.9356 -4.8968 -10.2510 C.2 1 noname -0.0055 26 C14 -0.2162 0.5704 0.5155 C.2 1 noname -0.0055 27 C15 0.0146 -4.7583 -13.1144 C.2 1 noname -0.0231 28 C16 0.7614 -2.2532 0.1300 C.2 1 noname -0.0231 29 C17 -0.5521 -6.1995 -10.7971 C.2 1 noname -0.0261 30 C18 -1.0921 -0.4165 1.0917 C.2 1 noname -0.0261 31 C19 2.7712 -1.3131 -0.9384 C.2 1 noname -0.0175 32 C20 -0.6481 -2.3958 -13.1621 C.2 1 noname -0.0175 33 C21 -0.5473 1.9623 0.7430 C.2 1 noname -0.0515 34 C22 -1.2926 -4.8636 -8.8372 C.2 1 noname -0.0515 35 C23 3.2643 -2.6344 -1.1162 C.2 1 noname -0.0073 36 C24 -0.2042 -2.2944 -14.4908 C.2 1 noname -0.0073 37 C25 1.2368 -3.5840 -0.0537 C.2 1 noname -0.0273 38 C26 0.4350 -4.6878 -14.4797 C.2 1 noname -0.0273 39 C27 -2.3067 -0.0804 1.7560 C.2 1 noname -0.0369 40 C28 -0.6427 -7.4149 -10.0266 C.2 1 noname -0.0369 41 C29 2.4915 -3.7522 -0.6975 C.2 1 noname -0.0426 42 C30 0.3213 -3.4353 -15.1426 C.2 1 noname -0.0426 43 C31 -1.7544 2.3110 1.4054 C.2 1 noname -0.0585 44 C32 -1.2718 -6.0176 -8.0204 C.2 1 noname -0.0585 45 C33 -2.6280 1.2973 1.8860 C.2 1 noname -0.0769 46 C34 -0.9554 -7.2700 -8.6363 C.2 1 noname -0.0769 47 C35 4.5713 -2.8449 -1.7320 C.3 1 noname 0.4161 48 C36 -0.2845 -1.0184 -15.1959 C.3 1 noname 0.4161 49 H1 -1.0957 -1.8020 -4.4304 H 1 noname 0.0443 50 H2 0.6484 -1.4487 -4.5139 H 1 noname 0.0443 51 H3 -1.3678 1.1962 -6.6127 H 1 noname 0.0443 52 H4 -0.0746 2.0673 -5.8300 H 1 noname 0.0443 53 H5 -1.2531 -1.9545 -6.8252 H 1 noname 0.0443 54 H6 0.1321 -2.8643 -6.4398 H 1 noname 0.0443 55 H7 0.4995 1.0112 -8.1083 H 1 noname 0.0443 56 H8 1.5965 0.7059 -6.6928 H 1 noname 0.0443 57 H9 0.5097 1.8546 -4.1676 H 1 noname 0.0431 58 H10 1.3196 0.3174 -3.9709 H 1 noname 0.0431 59 H11 -1.1205 -1.0312 -8.5885 H 1 noname 0.0431 60 H12 0.2125 -0.1186 -9.2176 H 1 noname 0.0431 61 H13 -0.9567 1.4417 -2.3457 H 1 noname 0.0293 62 H14 -0.5693 -0.3057 -2.2897 H 1 noname 0.0293 63 H15 0.5913 -3.0665 -8.9377 H 1 noname 0.0293 64 H16 1.2581 -1.9868 -10.1886 H 1 noname 0.0293 65 H17 1.0131 2.0241 -1.3082 H 1 noname 0.0439 66 H18 1.8901 0.6108 -2.0909 H 1 noname 0.0439 67 H19 -1.7495 -2.4069 -9.6320 H 1 noname 0.0439 68 H20 -0.9825 -1.5723 -11.0318 H 1 noname 0.0439 69 H21 3.3415 -0.5164 -1.2217 H 1 noname 0.0646 70 H22 -1.0586 -1.5756 -12.7158 H 1 noname 0.0646 71 H23 0.0885 2.6943 0.4264 H 1 noname 0.0639 72 H24 -1.5678 -3.9737 -8.4217 H 1 noname 0.0639 73 H25 0.6953 -4.3871 0.2657 H 1 noname 0.0635 74 H26 0.8036 -5.5080 -14.9611 H 1 noname 0.0635 75 H27 -2.9239 -0.8035 2.1254 H 1 noname 0.0635 76 H28 -0.4919 -8.3306 -10.4497 H 1 noname 0.0635 77 H29 2.8456 -4.6943 -0.8630 H 1 noname 0.0629 78 H30 0.6263 -3.3570 -16.1128 H 1 noname 0.0629 79 H31 -1.9956 3.2932 1.5370 H 1 noname 0.0623 80 H32 -1.4761 -5.9592 -7.0228 H 1 noname 0.0623 81 H33 -3.5045 1.5651 2.3337 H 1 noname 0.0623 82 H34 -0.9524 -8.1065 -8.0526 H 1 noname 0.0623 @BOND 1 1 28 1 2 1 30 1 3 2 27 1 4 2 29 1 5 3 47 1 6 4 47 1 7 5 47 1 8 6 48 1 9 7 48 1 10 8 48 1 11 9 13 1 12 9 14 1 13 9 17 1 14 10 15 1 15 10 16 1 16 10 18 1 17 11 22 1 18 11 23 1 19 11 26 1 20 12 21 1 21 12 24 1 22 12 25 1 23 13 16 1 24 13 51 1 25 13 52 1 26 14 15 1 27 14 49 1 28 14 50 1 29 15 53 1 30 15 54 1 31 16 55 1 32 16 56 1 33 17 20 1 34 17 57 1 35 17 58 1 36 18 19 1 37 18 59 1 38 18 60 1 39 19 21 1 40 19 63 1 41 19 64 1 42 20 22 1 43 20 61 1 44 20 62 1 45 21 67 1 46 21 68 1 47 22 65 1 48 22 66 1 49 23 28 2 50 23 31 1 51 24 27 2 52 24 32 1 53 25 29 1 54 25 34 2 55 26 30 1 56 26 33 2 57 27 38 1 58 28 37 1 59 29 40 2 60 30 39 2 61 31 35 2 62 31 69 1 63 32 36 2 64 32 70 1 65 33 43 1 66 33 71 1 67 34 44 1 68 34 72 1 69 35 41 1 70 35 47 1 71 36 42 1 72 36 48 1 73 37 41 2 74 37 73 1 75 38 42 2 76 38 74 1 77 39 45 1 78 39 75 1 79 40 46 1 80 40 76 1 81 41 77 1 82 42 78 1 83 43 45 2 84 43 79 1 85 44 46 2 86 44 80 1 87 45 81 1 88 46 82 1 @SUBSTRUCTURE 1 noname 1