@MOLECULE 76955972 80 86 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0285 0.7763 -1.2392 S.3 1 noname -0.0964 2 S2 -4.8915 2.9992 4.8078 S.3 1 noname -0.0953 3 F1 6.6089 0.8353 -1.4855 F 1 noname -0.1661 4 F2 6.2272 -1.2594 -0.7934 F 1 noname -0.1661 5 F3 6.1322 -0.7666 -2.9753 F 1 noname -0.1661 6 F4 -1.6131 -2.7434 4.9775 F 1 noname -0.1661 7 F5 -3.5387 -3.4804 4.1050 F 1 noname -0.1661 8 F6 -3.3355 -3.2341 6.3210 F 1 noname -0.1661 9 O1 -0.7725 11.7184 0.9047 O.3 1 noname -0.3949 10 N1 2.1737 6.1317 0.1418 N.3 1 noname -0.3006 11 N2 0.9505 8.5014 1.4231 N.3 1 noname -0.2984 12 N3 2.0361 1.5060 0.8883 N.3 1 noname -0.0108 13 N4 -3.2972 1.5830 2.6236 N.3 1 noname 0.0554 14 C1 3.0512 7.2067 0.6605 C.3 1 noname 0.0111 15 C2 0.6706 6.2607 0.2463 C.3 1 noname 0.0111 16 C3 0.1857 7.7264 0.4345 C.3 1 noname 0.0112 17 C4 2.3668 8.1739 1.6685 C.3 1 noname 0.0112 18 C5 2.7857 5.0354 0.8811 C.3 1 noname -0.0004 19 C6 2.3298 3.7229 0.3618 C.3 1 noname -0.0267 20 C7 0.8242 9.9277 1.1278 C.3 1 noname 0.0216 21 C8 2.8087 2.6555 1.3374 C.3 1 noname 0.0094 22 C9 0.7167 1.3935 1.3673 C.2 1 noname -0.0204 23 C10 2.5503 0.8090 -0.2234 C.2 1 noname 0.0041 24 C11 -0.6498 10.3331 1.1915 C.3 1 noname 0.0559 25 C12 -0.3316 1.0599 0.4523 C.2 1 noname -0.0233 26 C13 1.6942 0.5120 -1.3358 C.2 1 noname -0.0232 27 C14 0.3874 1.7571 2.7244 C.2 1 noname -0.0488 28 C15 -1.9902 1.4907 2.1718 C.2 1 noname -0.0422 29 C16 3.9571 0.4975 -0.3487 C.2 1 noname -0.0176 30 C17 -1.6966 1.0473 0.8473 C.2 1 noname -0.0242 31 C18 -0.9575 1.8288 3.0888 C.2 1 noname -0.0453 32 C19 2.1942 0.0159 -2.5841 C.2 1 noname -0.0273 33 C20 4.4551 -0.0002 -1.5805 C.2 1 noname -0.0072 34 C21 -3.6582 0.7642 3.7107 C.2 1 noname 0.0074 35 C22 -4.0629 2.6719 2.1750 C.2 1 noname -0.0023 36 C23 3.5927 -0.2090 -2.6881 C.2 1 noname -0.0427 37 C24 -4.3710 1.3234 4.8255 C.2 1 noname -0.0150 38 C25 -4.7435 3.4977 3.1336 C.2 1 noname -0.0177 39 C26 5.8775 -0.3023 -1.7107 C.3 1 noname 0.4161 40 C27 -3.2033 -0.6046 3.8079 C.2 1 noname -0.0094 41 C28 -4.0902 3.0752 0.7919 C.2 1 noname -0.0435 42 C29 -3.4554 -1.3465 4.9911 C.2 1 noname -0.0057 43 C30 -4.6432 0.5823 6.0092 C.2 1 noname -0.0257 44 C31 -5.3309 4.7469 2.7817 C.2 1 noname -0.0353 45 C32 -4.1711 -0.7575 6.0731 C.2 1 noname -0.0360 46 C33 -4.6895 4.3086 0.4233 C.2 1 noname -0.0569 47 C34 -5.2820 5.1380 1.4162 C.2 1 noname -0.0704 48 C35 -2.9784 -2.7221 5.1003 C.3 1 noname 0.4161 49 H1 3.4568 7.7789 -0.1739 H 1 noname 0.0443 50 H2 3.9099 6.7593 1.1610 H 1 noname 0.0443 51 H3 0.2067 5.8360 -0.6439 H 1 noname 0.0443 52 H4 0.3739 5.6913 1.1272 H 1 noname 0.0443 53 H5 2.4796 7.7838 2.6800 H 1 noname 0.0443 54 H6 2.9402 9.1009 1.6561 H 1 noname 0.0443 55 H7 -0.8692 7.7278 0.7090 H 1 noname 0.0443 56 H8 0.3158 8.2419 -0.5171 H 1 noname 0.0443 57 H9 2.5255 5.1190 1.9363 H 1 noname 0.0431 58 H10 3.8724 5.0857 0.8131 H 1 noname 0.0431 59 H11 1.2409 3.7093 0.3142 H 1 noname 0.0293 60 H12 2.6875 3.5389 -0.6512 H 1 noname 0.0293 61 H13 2.5046 2.9250 2.3488 H 1 noname 0.0439 62 H14 3.8863 2.5499 1.2120 H 1 noname 0.0439 63 H15 1.2132 10.1278 0.1294 H 1 noname 0.0454 64 H16 1.3910 10.5020 1.8605 H 1 noname 0.0454 65 H17 -1.2166 9.7587 0.4588 H 1 noname 0.0576 66 H18 -1.0388 10.1329 2.1899 H 1 noname 0.0576 67 H19 1.1223 1.9575 3.4029 H 1 noname 0.0640 68 H20 4.5863 0.6346 0.4423 H 1 noname 0.0646 69 H21 -2.4325 0.7356 0.2136 H 1 noname 0.0652 70 H22 -1.2047 2.1297 4.0316 H 1 noname 0.0640 71 H23 1.5690 -0.1689 -3.3685 H 1 noname 0.0635 72 H24 3.9843 -0.5263 -3.5748 H 1 noname 0.0629 73 H25 -1.7165 11.9781 0.9455 H 1 noname 0.2100 74 H26 -2.7036 -1.0351 3.0298 H 1 noname 0.0646 75 H27 -3.6790 2.4745 0.0774 H 1 noname 0.0639 76 H28 -5.1591 0.9977 6.7849 H 1 noname 0.0635 77 H29 -5.7712 5.3400 3.4851 H 1 noname 0.0635 78 H30 -4.3488 -1.3092 6.9124 H 1 noname 0.0629 79 H31 -4.6954 4.6003 -0.5541 H 1 noname 0.0623 80 H32 -5.6814 6.0353 1.1412 H 1 noname 0.0623 @BOND 1 1 25 1 2 1 26 1 3 2 37 1 4 2 38 1 5 3 39 1 6 4 39 1 7 5 39 1 8 6 48 1 9 7 48 1 10 8 48 1 11 9 24 1 12 9 73 1 13 10 14 1 14 10 15 1 15 10 18 1 16 11 16 1 17 11 17 1 18 11 20 1 19 12 21 1 20 12 22 1 21 12 23 1 22 13 28 1 23 13 34 1 24 13 35 1 25 14 17 1 26 14 49 1 27 14 50 1 28 15 16 1 29 15 51 1 30 15 52 1 31 16 55 1 32 16 56 1 33 17 53 1 34 17 54 1 35 18 19 1 36 18 57 1 37 18 58 1 38 19 21 1 39 19 59 1 40 19 60 1 41 20 24 1 42 20 63 1 43 20 64 1 44 21 61 1 45 21 62 1 46 22 25 2 47 22 27 1 48 23 26 2 49 23 29 1 50 24 65 1 51 24 66 1 52 25 30 1 53 26 32 1 54 27 31 2 55 27 67 1 56 28 30 2 57 28 31 1 58 29 33 2 59 29 68 1 60 30 69 1 61 31 70 1 62 32 36 2 63 32 71 1 64 33 36 1 65 33 39 1 66 34 37 2 67 34 40 1 68 35 38 1 69 35 41 2 70 36 72 1 71 37 43 1 72 38 44 2 73 40 42 2 74 40 74 1 75 41 46 1 76 41 75 1 77 42 45 1 78 42 48 1 79 43 45 2 80 43 76 1 81 44 47 1 82 44 77 1 83 45 78 1 84 46 47 2 85 46 79 1 86 47 80 1 @SUBSTRUCTURE 1 noname 1