@MOLECULE 121285264 82 85 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.0984 10.0400 -5.4435 Cl 1 noname -0.0846 2 F1 2.7554 8.7069 2.0531 F 1 noname -0.1566 3 F2 -3.8675 2.2363 -4.5682 F 1 noname -0.1631 4 F3 -7.6357 2.1555 -1.8262 F 1 noname -0.1631 5 F4 10.9186 10.4666 -0.1019 F 1 noname -0.1696 6 F5 10.3563 9.2606 -1.9024 F 1 noname -0.1696 7 F6 8.8956 10.7148 -1.0283 F 1 noname -0.1696 8 O1 2.7541 6.1020 -2.6737 O.3 1 noname -0.3750 9 O2 7.3605 6.0992 -1.3563 O.3 1 noname -0.1997 10 O3 -3.4159 7.7965 -0.1283 O.2 1 noname -0.2692 11 O4 -1.9952 3.2276 1.7511 O.3 1 noname -0.2031 12 O5 9.3872 6.1012 -0.3740 O.2 1 noname -0.2528 13 O6 -1.3225 3.5083 -0.3799 O.2 1 noname -0.2529 14 N1 4.8229 4.7840 -1.4784 N.3 1 noname -0.3071 15 N2 -1.4412 6.8298 0.5919 N.3 1 noname -0.1264 16 N3 -3.2218 4.5217 0.2518 N.3 1 noname -0.0297 17 N4 -0.6146 9.9290 2.4306 N.2 1 noname -0.2446 18 N5 8.2853 8.0522 -0.4858 N.3 1 noname -0.0320 19 C1 2.5185 5.6866 -1.2950 C.3 1 noname 0.0704 20 C2 5.2217 5.8702 -2.4421 C.3 1 noname 0.0548 21 C3 3.7929 5.1955 -0.5165 C.3 1 noname 0.0220 22 C4 1.7100 6.8086 -0.6257 C.3 1 noname -0.0212 23 C5 4.0309 6.6891 -3.0316 C.3 1 noname 0.0647 24 C6 1.4181 6.6564 0.8740 C.3 1 noname 0.0335 25 C7 6.2063 6.8216 -1.7592 C.3 1 noname 0.0753 26 C8 0.6472 7.7891 1.3881 C.2 1 noname 0.0362 27 C9 -4.4960 5.7561 -1.3668 C.3 1 noname 0.0335 28 C10 -3.1272 5.5408 -0.7180 C.3 1 noname 0.1012 29 C11 -0.7820 7.8425 1.2714 C.2 1 noname 0.0199 30 C12 -2.6902 6.7798 -0.0811 C.2 1 noname 0.1396 31 C13 -4.9329 4.5172 -2.0038 C.2 1 noname -0.0180 32 C14 -4.3981 6.8114 -2.3710 C.2 1 noname -0.0466 33 C15 1.4593 8.8008 1.9900 C.2 1 noname 0.0540 34 C16 -1.4267 8.9763 1.8520 C.2 1 noname 0.0131 35 C17 -6.1141 3.9065 -1.5988 C.2 1 noname -0.0045 36 C18 -4.1677 3.9483 -3.0152 C.2 1 noname -0.0045 37 C19 -5.1687 7.9616 -2.2479 C.2 1 noname -0.0440 38 C20 -3.5341 6.6658 -3.4502 C.2 1 noname -0.0440 39 C21 0.7535 9.9123 2.5127 C.2 1 noname 0.0432 40 C22 8.3712 6.7371 -0.7286 C.2 1 noname 0.0496 41 C23 -2.1602 3.7481 0.5164 C.2 1 noname 0.0493 42 C24 -4.5837 2.7687 -3.6216 C.2 1 noname 0.0407 43 C25 -6.5301 2.7270 -2.2052 C.2 1 noname 0.0407 44 C26 -5.0755 8.9662 -3.2040 C.2 1 noname -0.0252 45 C27 -3.4409 7.6704 -4.4062 C.2 1 noname -0.0252 46 C28 -5.7649 2.1581 -3.2166 C.2 1 noname 0.0426 47 C29 -4.2116 8.8207 -4.2832 C.2 1 noname -0.0124 48 C30 9.3409 8.7185 0.1697 C.3 1 noname 0.1011 49 C31 9.8922 9.8187 -0.7393 C.3 1 noname 0.4013 50 C32 -0.6885 2.9782 2.2478 C.3 1 noname 0.0467 51 H1 1.8276 4.8526 -1.3251 H 1 noname 0.0616 52 H2 5.7504 5.3719 -3.2546 H 1 noname 0.0513 53 H3 3.5281 4.3488 0.1167 H 1 noname 0.0454 54 H4 4.1842 6.0414 0.0488 H 1 noname 0.0454 55 H5 0.7740 6.9536 -1.1651 H 1 noname 0.0297 56 H6 2.2757 7.7361 -0.7142 H 1 noname 0.0297 57 H7 4.0761 7.7135 -2.6620 H 1 noname 0.0583 58 H8 4.1233 6.7736 -4.1144 H 1 noname 0.0583 59 H9 4.4953 3.9688 -2.0004 H 1 noname 0.1227 60 H10 0.8647 5.7330 1.0445 H 1 noname 0.0318 61 H11 2.3960 6.6117 1.3533 H 1 noname 0.0318 62 H12 5.7332 7.2677 -0.8845 H 1 noname 0.0590 63 H13 6.4950 7.6079 -2.4568 H 1 noname 0.0590 64 H14 -5.2181 6.0466 -0.6037 H 1 noname 0.0423 65 H15 -2.4051 5.2503 -1.4811 H 1 noname 0.0577 66 H16 -0.9538 5.9914 0.5725 H 1 noname 0.1372 67 H17 -4.0553 4.3806 0.7274 H 1 noname 0.1343 68 H18 -2.4416 9.0770 1.8394 H 1 noname 0.0856 69 H19 -6.6757 4.3240 -0.8566 H 1 noname 0.0656 70 H20 -3.3009 4.3964 -3.3123 H 1 noname 0.0656 71 H21 -5.8027 8.0684 -1.4560 H 1 noname 0.0626 72 H22 -2.9686 5.8217 -3.5405 H 1 noname 0.0626 73 H23 1.2558 10.6885 2.9436 H 1 noname 0.0870 74 H24 -5.6410 9.8103 -3.1137 H 1 noname 0.0638 75 H25 -2.8069 7.5636 -5.1981 H 1 noname 0.0638 76 H26 -6.0702 1.2925 -3.6616 H 1 noname 0.0684 77 H27 7.4968 8.5457 -0.7611 H 1 noname 0.1338 78 H28 8.9718 9.1622 1.0944 H 1 noname 0.0527 79 H29 10.1332 8.0061 0.3995 H 1 noname 0.0527 80 H30 -0.7552 2.5611 3.2526 H 1 noname 0.0536 81 H31 -0.1801 2.2701 1.5935 H 1 noname 0.0536 82 H32 -0.1272 3.9121 2.2785 H 1 noname 0.0536 @BOND 1 1 47 1 2 2 33 1 3 3 42 1 4 4 43 1 5 5 49 1 6 6 49 1 7 7 49 1 8 8 19 1 9 8 23 1 10 9 25 1 11 9 40 1 12 10 30 2 13 11 41 1 14 11 50 1 15 12 40 2 16 13 41 2 17 14 20 1 18 14 21 1 19 14 59 1 20 15 29 1 21 15 30 1 22 15 66 1 23 28 16 1 24 16 41 1 25 16 67 1 26 17 34 1 27 17 39 2 28 18 40 1 29 18 48 1 30 18 77 1 31 19 21 1 32 19 22 1 33 19 51 1 34 20 23 1 35 20 25 1 36 20 52 1 37 21 53 1 38 21 54 1 39 22 24 1 40 22 55 1 41 22 56 1 42 23 57 1 43 23 58 1 44 24 26 1 45 24 60 1 46 24 61 1 47 25 62 1 48 25 63 1 49 26 29 1 50 26 33 2 51 27 28 1 52 27 31 1 53 27 32 1 54 27 64 1 55 28 30 1 56 28 65 1 57 29 34 2 58 31 35 2 59 31 36 1 60 32 37 2 61 32 38 1 62 33 39 1 63 34 68 1 64 35 43 1 65 35 69 1 66 36 42 2 67 36 70 1 68 37 44 1 69 37 71 1 70 38 45 2 71 38 72 1 72 39 73 1 73 42 46 1 74 43 46 2 75 44 47 2 76 44 74 1 77 45 47 1 78 45 75 1 79 46 76 1 80 48 49 1 81 48 78 1 82 48 79 1 83 50 80 1 84 50 81 1 85 50 82 1 @SUBSTRUCTURE 1 noname 1