@MOLECULE 76972247 88 91 1 SMALL USER_CHARGES @ATOM 1 Br1 0.1023 -4.0344 -6.3990 Br 1 noname -0.0508 2 F1 5.3093 15.3171 4.5601 F 1 noname -0.1636 3 O1 0.8160 3.1517 1.8583 O.3 1 noname -0.1988 4 O2 -0.5210 2.6482 3.5470 O.2 1 noname -0.2533 5 O3 2.4207 11.1839 0.8714 O.2 1 noname -0.2978 6 N1 3.1702 6.1991 0.4906 N.3 1 noname -0.3030 7 C1 1.4974 3.5763 0.6470 C.3 1 noname 0.1053 8 C2 0.9876 4.9224 0.0022 C.3 1 noname -0.0061 9 C3 3.0321 3.6309 1.1349 C.3 1 noname -0.0061 10 C4 1.6726 6.1085 0.6784 C.3 1 noname 0.0013 11 C5 3.8322 4.8434 0.5584 C.3 1 noname 0.0013 12 C6 1.3593 2.5241 -0.4150 C.2 1 noname -0.0391 13 C7 3.7892 7.2300 1.3379 C.3 1 noname -0.0014 14 C8 3.3318 8.6249 0.8750 C.3 1 noname -0.0331 15 C9 0.1971 1.7411 -0.4830 C.2 1 noname -0.0433 16 C10 2.3417 2.2961 -1.4063 C.2 1 noname -0.0433 17 C11 -0.4380 3.1590 2.4062 C.2 1 noname 0.1432 18 C12 3.8450 9.6301 1.9076 C.3 1 noname 0.0120 19 C13 -1.6536 3.6558 1.7468 C.3 1 noname 0.0337 20 C14 0.0076 0.7687 -1.4652 C.2 1 noname -0.0435 21 C15 2.2011 1.2704 -2.3609 C.2 1 noname -0.0435 22 C16 1.0305 0.4827 -2.3956 C.2 1 noname -0.0397 23 C17 -2.0050 5.0299 2.3202 C.3 1 noname -0.0439 24 C18 -3.0611 5.7919 1.5049 C.3 1 noname -0.0528 25 C19 3.3387 10.9962 1.7069 C.2 1 noname 0.0921 26 C20 -3.5896 6.9895 2.2767 C.3 1 noname -0.0533 27 C21 0.8388 -0.5806 -3.3206 C.2 1 noname -0.0382 28 C22 -4.6353 7.6597 1.3854 C.3 1 noname -0.0533 29 C23 -5.1999 8.8527 2.1509 C.3 1 noname -0.0533 30 C24 3.8430 12.0837 2.4560 C.2 1 noname -0.0220 31 C25 -6.2397 9.5479 1.2757 C.3 1 noname -0.0535 32 C26 0.1033 -1.7294 -2.9542 C.2 1 noname -0.0395 33 C27 1.3565 -0.4928 -4.6293 C.2 1 noname -0.0395 34 C28 -6.8116 10.7447 2.0347 C.3 1 noname -0.0561 35 C29 3.3199 13.3779 2.2408 C.2 1 noname -0.0020 36 C30 4.8743 11.9167 3.4137 C.2 1 noname -0.0020 37 C31 -0.1429 -2.7507 -3.8876 C.2 1 noname -0.0313 38 C32 1.1444 -1.5388 -5.5489 C.2 1 noname -0.0313 39 C33 0.3928 -2.6612 -5.1768 C.2 1 noname -0.0224 40 C34 -7.8544 11.4469 1.1633 C.3 1 noname -0.0654 41 C35 3.8186 14.4751 2.9555 C.2 1 noname 0.0043 42 C36 5.3767 13.0158 4.1241 C.2 1 noname 0.0043 43 C37 4.8471 14.2970 3.8965 C.2 1 noname 0.0407 44 H1 3.0894 3.7434 2.2187 H 1 noname 0.0313 45 H2 3.6113 2.7260 0.9211 H 1 noname 0.0313 46 H3 -0.0500 5.2058 0.0649 H 1 noname 0.0313 47 H4 1.2135 5.0117 -1.0575 H 1 noname 0.0313 48 H5 4.1287 4.6445 -0.4782 H 1 noname 0.0431 49 H6 1.1812 6.9874 0.2800 H 1 noname 0.0431 50 H7 4.7699 4.8493 1.1426 H 1 noname 0.0431 51 H8 1.4470 6.0812 1.7422 H 1 noname 0.0431 52 H9 3.5195 7.0332 2.3855 H 1 noname 0.0430 53 H10 4.8884 7.2370 1.2489 H 1 noname 0.0430 54 H11 2.2468 8.7545 0.8416 H 1 noname 0.0284 55 H12 3.7533 8.8440 -0.1183 H 1 noname 0.0284 56 H13 -0.5837 1.8516 0.1395 H 1 noname 0.0626 57 H14 3.1778 2.8842 -1.4710 H 1 noname 0.0626 58 H15 3.5188 9.3203 2.9138 H 1 noname 0.0350 59 H16 4.9384 9.6023 1.8090 H 1 noname 0.0350 60 H17 -2.4791 2.9379 1.8636 H 1 noname 0.0372 61 H18 -1.4883 3.7635 0.6747 H 1 noname 0.0372 62 H19 -0.8982 0.2917 -1.4749 H 1 noname 0.0629 63 H20 2.9688 1.1205 -3.0312 H 1 noname 0.0629 64 H21 -2.3509 4.9172 3.3477 H 1 noname 0.0272 65 H22 -1.1146 5.6585 2.3309 H 1 noname 0.0272 66 H23 -3.8865 5.1222 1.2635 H 1 noname 0.0267 67 H24 -2.6541 6.1030 0.5428 H 1 noname 0.0267 68 H25 -4.0621 6.6484 3.1978 H 1 noname 0.0266 69 H26 -2.7985 7.6933 2.5356 H 1 noname 0.0266 70 H27 -5.4370 6.9529 1.1715 H 1 noname 0.0266 71 H28 -4.2059 8.0021 0.4439 H 1 noname 0.0266 72 H29 -5.6723 8.5045 3.0694 H 1 noname 0.0266 73 H30 -4.4190 9.5694 2.4051 H 1 noname 0.0266 74 H31 -7.0426 8.8491 1.0409 H 1 noname 0.0266 75 H32 -5.8019 9.8956 0.3399 H 1 noname 0.0266 76 H33 -0.2697 -1.8382 -2.0086 H 1 noname 0.0629 77 H34 1.8718 0.3320 -4.9338 H 1 noname 0.0629 78 H35 -7.2809 10.4000 2.9562 H 1 noname 0.0264 79 H36 -6.0087 11.4426 2.2722 H 1 noname 0.0264 80 H37 2.5725 13.5341 1.5586 H 1 noname 0.0631 81 H38 5.2778 10.9984 3.6078 H 1 noname 0.0631 82 H39 -0.7097 -3.5516 -3.6184 H 1 noname 0.0634 83 H40 1.5334 -1.4661 -6.4848 H 1 noname 0.0634 84 H41 -8.2635 12.3009 1.7031 H 1 noname 0.0230 85 H42 -8.6573 10.7495 0.9244 H 1 noname 0.0230 86 H43 -7.3854 11.7906 0.2413 H 1 noname 0.0230 87 H44 3.4296 15.4025 2.7861 H 1 noname 0.0653 88 H45 6.1257 12.8758 4.8034 H 1 noname 0.0653 @BOND 1 1 39 1 2 2 43 1 3 3 7 1 4 3 17 1 5 4 17 2 6 5 25 2 7 6 10 1 8 6 11 1 9 6 13 1 10 7 8 1 11 7 9 1 12 7 12 1 13 8 10 1 14 8 46 1 15 8 47 1 16 9 11 1 17 9 44 1 18 9 45 1 19 10 49 1 20 10 51 1 21 11 48 1 22 11 50 1 23 12 15 2 24 12 16 1 25 13 14 1 26 13 52 1 27 13 53 1 28 14 18 1 29 14 54 1 30 14 55 1 31 15 20 1 32 15 56 1 33 16 21 2 34 16 57 1 35 17 19 1 36 18 25 1 37 18 58 1 38 18 59 1 39 19 23 1 40 19 60 1 41 19 61 1 42 20 22 2 43 20 62 1 44 21 22 1 45 21 63 1 46 22 27 1 47 23 24 1 48 23 64 1 49 23 65 1 50 24 26 1 51 24 66 1 52 24 67 1 53 25 30 1 54 26 28 1 55 26 68 1 56 26 69 1 57 27 32 2 58 27 33 1 59 28 29 1 60 28 70 1 61 28 71 1 62 29 31 1 63 29 72 1 64 29 73 1 65 30 35 2 66 30 36 1 67 31 34 1 68 31 74 1 69 31 75 1 70 32 37 1 71 32 76 1 72 33 38 2 73 33 77 1 74 34 40 1 75 34 78 1 76 34 79 1 77 35 41 1 78 35 80 1 79 36 42 2 80 36 81 1 81 37 39 2 82 37 82 1 83 38 39 1 84 38 83 1 85 40 84 1 86 40 85 1 87 40 86 1 88 41 43 2 89 41 87 1 90 42 43 1 91 42 88 1 @SUBSTRUCTURE 1 noname 1