@MOLECULE 76957289 74 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.2039 -8.2527 4.5758 Cl 1 noname -0.0728 2 Cl2 6.3459 -4.5578 7.5967 Cl 1 noname -0.0728 3 F1 -3.7774 -0.4905 -0.1159 F 1 noname -0.1662 4 F2 -8.4786 -8.5418 -1.4635 F 1 noname -0.1662 5 O1 2.8571 -3.7771 6.2610 O.2 1 noname -0.2920 6 O2 5.5105 -4.6767 4.7751 O.2 1 noname -0.2707 7 N1 0.3865 -6.7442 4.4927 N.3 1 noname -0.2999 8 N2 3.1715 -5.9210 4.2434 N.3 1 noname -0.2814 9 N3 3.6103 -5.2867 7.6582 N.3 1 noname -0.0848 10 N4 6.6433 -6.6760 5.2048 N.3 1 noname -0.1269 11 N5 11.1056 -5.7690 8.4634 N.3 1 noname -0.1538 12 C1 2.6075 -6.0512 5.6428 C.3 1 noname 0.0969 13 C2 1.0643 -6.2381 5.7240 C.3 1 noname 0.0224 14 C3 1.1066 -6.7390 3.1728 C.3 1 noname 0.0111 15 C4 2.2871 -5.7402 3.0474 C.3 1 noname 0.0124 16 C5 -0.8068 -5.8934 4.4031 C.3 1 noname -0.0017 17 C6 -2.0152 -6.7095 3.9300 C.3 1 noname -0.0404 18 C7 -3.1607 -5.7594 3.6250 C.3 1 noname -0.0512 19 C8 4.4797 -6.5675 3.9681 C.3 1 noname 0.0735 20 C9 -3.8747 -6.4032 2.4373 C.3 1 noname -0.0422 21 C10 3.0135 -4.9662 6.5020 C.2 1 noname 0.0419 22 C11 -5.0496 -5.5590 1.8479 C.3 1 noname 0.0393 23 C12 5.5689 -5.9315 4.7205 C.2 1 noname 0.1377 24 C13 -4.6155 -4.2085 1.3486 C.2 1 noname -0.0554 25 C14 -5.9579 -6.3512 0.9276 C.2 1 noname -0.0554 26 C15 -5.4086 -3.1024 1.7936 C.2 1 noname -0.0417 27 C16 -6.5223 -7.5826 1.4196 C.2 1 noname -0.0417 28 C17 -3.5207 -4.0502 0.4243 C.2 1 noname -0.0417 29 C18 -6.3019 -5.8722 -0.3890 C.2 1 noname -0.0417 30 C19 7.7349 -6.3910 6.0073 C.2 1 noname 0.0052 31 C20 -5.1213 -1.8049 1.2883 C.2 1 noname -0.0083 32 C21 -7.3884 -8.3525 0.5979 C.2 1 noname -0.0083 33 C22 -3.2217 -2.7563 -0.0737 C.2 1 noname -0.0083 34 C23 -7.1779 -6.6164 -1.2209 C.2 1 noname -0.0083 35 C24 -4.0389 -1.6719 0.3642 C.2 1 noname 0.0191 36 C25 -7.6889 -7.8425 -0.7012 C.2 1 noname 0.0191 37 C26 8.9474 -7.1217 5.8125 C.2 1 noname 0.0144 38 C27 7.6962 -5.4489 7.1182 C.2 1 noname 0.0144 39 C28 10.0893 -6.9244 6.6418 C.2 1 noname -0.0294 40 C29 8.8349 -5.2491 7.9319 C.2 1 noname -0.0294 41 C30 10.0300 -5.9781 7.6920 C.2 1 noname -0.0193 42 H1 3.0144 -6.9499 6.0868 H 1 noname 0.0578 43 H2 0.6008 -5.3019 6.0351 H 1 noname 0.0452 44 H3 0.8081 -6.8902 6.5589 H 1 noname 0.0452 45 H4 0.3918 -6.5594 2.3697 H 1 noname 0.0443 46 H5 1.5839 -7.7161 3.0981 H 1 noname 0.0443 47 H6 1.9007 -4.7211 3.0320 H 1 noname 0.0444 48 H7 2.8260 -5.9150 2.1163 H 1 noname 0.0444 49 H8 -1.0199 -5.4624 5.3813 H 1 noname 0.0430 50 H9 -0.6416 -5.0660 3.7130 H 1 noname 0.0430 51 H10 -2.3167 -7.4015 4.7163 H 1 noname 0.0279 52 H11 -1.7892 -7.2641 3.0192 H 1 noname 0.0279 53 H12 -3.8377 -5.7208 4.4785 H 1 noname 0.0267 54 H13 -2.8243 -4.7622 3.3417 H 1 noname 0.0267 55 H14 4.4253 -7.6240 4.2307 H 1 noname 0.0527 56 H15 4.6546 -6.4163 2.9029 H 1 noname 0.0527 57 H16 -4.2434 -7.3877 2.7250 H 1 noname 0.0276 58 H17 -3.1471 -6.5074 1.6324 H 1 noname 0.0276 59 H18 -5.7324 -5.4218 2.6863 H 1 noname 0.0402 60 H19 3.7537 -6.2181 7.8881 H 1 noname 0.1271 61 H20 3.8990 -4.5873 8.2652 H 1 noname 0.1271 62 H21 6.6212 -7.6012 4.9145 H 1 noname 0.1372 63 H22 -6.1665 -3.2429 2.4615 H 1 noname 0.0626 64 H23 -6.2989 -7.9028 2.3620 H 1 noname 0.0626 65 H24 -2.9691 -4.8570 0.1327 H 1 noname 0.0626 66 H25 -5.9121 -4.9914 -0.7246 H 1 noname 0.0626 67 H26 -5.6701 -0.9946 1.5760 H 1 noname 0.0653 68 H27 -7.7806 -9.2360 0.9236 H 1 noname 0.0653 69 H28 -2.4491 -2.6063 -0.7226 H 1 noname 0.0653 70 H29 -7.4320 -6.2879 -2.1526 H 1 noname 0.0653 71 H30 10.9418 -7.4605 6.4797 H 1 noname 0.0655 72 H31 8.7980 -4.5759 8.6973 H 1 noname 0.0655 73 H32 10.8993 -5.0952 9.1300 H 1 noname 0.1242 74 H33 11.3522 -6.5964 8.9055 H 1 noname 0.1242 @BOND 1 1 37 1 2 2 38 1 3 3 35 1 4 4 36 1 5 5 21 2 6 6 23 2 7 7 13 1 8 7 14 1 9 7 16 1 10 8 12 1 11 8 15 1 12 8 19 1 13 9 21 1 14 9 60 1 15 9 61 1 16 10 23 1 17 10 30 1 18 10 62 1 19 11 41 1 20 11 73 1 21 11 74 1 22 12 13 1 23 12 21 1 24 12 42 1 25 13 43 1 26 13 44 1 27 14 15 1 28 14 45 1 29 14 46 1 30 15 47 1 31 15 48 1 32 16 17 1 33 16 49 1 34 16 50 1 35 17 18 1 36 17 51 1 37 17 52 1 38 18 20 1 39 18 53 1 40 18 54 1 41 19 23 1 42 19 55 1 43 19 56 1 44 20 22 1 45 20 57 1 46 20 58 1 47 22 24 1 48 22 25 1 49 22 59 1 50 24 26 2 51 24 28 1 52 25 27 2 53 25 29 1 54 26 31 1 55 26 63 1 56 27 32 1 57 27 64 1 58 28 33 2 59 28 65 1 60 29 34 2 61 29 66 1 62 30 37 2 63 30 38 1 64 31 35 2 65 31 67 1 66 32 36 2 67 32 68 1 68 33 35 1 69 33 69 1 70 34 36 1 71 34 70 1 72 37 39 1 73 38 40 2 74 39 41 2 75 39 71 1 76 40 41 1 77 40 72 1 @SUBSTRUCTURE 1 noname 1