@MOLECULE 50355504 82 87 1 SMALL USER_CHARGES @ATOM 1 F1 2.1301 -2.4855 -0.7384 F 1 noname -0.1536 2 C1 2.7691 -1.8785 0.2185 C.2 1 noname 0.0615 3 C2 3.2349 -0.5487 0.0504 C.2 1 noname 0.0506 4 C3 3.0163 -2.5312 1.4541 C.2 1 noname 0.0255 5 O1 2.9533 -0.0568 -1.2214 O.3 1 noname -0.1903 6 C4 3.9494 0.1622 1.0968 C.2 1 noname -0.0014 7 C5 3.7187 -1.8075 2.4811 C.2 1 noname -0.0140 8 C6 3.3154 1.2462 -1.4436 C.2 1 noname 0.0164 9 C7 4.2025 -0.4778 2.3264 C.2 1 noname -0.0287 10 N1 3.9611 -2.3153 3.7074 N.3 1 noname -0.1359 11 C8 2.4934 2.3076 -0.9926 C.2 1 noname 0.0038 12 C9 4.6281 1.4591 -1.9569 C.2 1 noname -0.0059 13 C10 3.0072 -3.0938 4.4116 C.2 1 noname 0.1366 14 C11 3.0776 3.6240 -1.0087 C.2 1 noname 0.0407 15 C12 1.1667 2.0762 -0.5001 C.2 1 noname 0.0234 16 C13 5.1450 2.7678 -1.9257 C.2 1 noname -0.0051 17 O2 1.8039 -3.1811 4.0845 O.2 1 noname -0.2708 18 C14 3.6103 -3.8087 5.6063 C.3 1 noname 0.1178 19 N2 4.3678 3.7799 -1.4493 N.2 1 noname -0.2634 20 C15 2.3500 4.7403 -0.5716 C.2 1 noname 0.0346 21 C16 0.4445 3.1932 -0.0448 C.2 1 noname 0.0426 22 C17 3.9660 -3.0011 6.8234 C.2 1 noname 0.0689 23 C18 2.5209 -4.7685 6.0729 C.3 1 noname -0.0293 24 C19 3.8585 -5.3148 5.5825 C.3 1 noname -0.0293 25 C20 1.0351 4.4938 -0.0704 C.2 1 noname 0.0550 26 O3 -0.8135 3.0360 0.4189 O.3 1 noname -0.2657 27 O4 3.1472 -2.7895 7.7439 O.2 1 noname -0.2876 28 N3 5.2939 -2.4932 6.8602 N.3 1 noname 0.0152 29 O5 0.3102 5.5517 0.3644 O.3 1 noname -0.2611 30 C21 -1.7340 3.1743 -0.6535 C.3 1 noname 0.0424 31 C22 5.7478 -1.8209 7.8830 C.2 1 noname -0.0806 32 C23 0.5376 5.7750 1.7610 C.3 1 noname 0.0547 33 C24 7.1027 -1.7169 7.9267 C.2 1 noname -0.0458 34 C25 5.0025 -1.3949 8.9360 C.2 1 noname -0.0530 35 C26 -0.0219 7.1508 2.0285 C.3 1 noname -0.0162 36 C27 7.7134 -1.4752 9.1051 C.2 1 noname -0.0453 37 C28 5.5627 -0.7939 10.1481 C.3 1 noname 0.0020 38 C29 -0.0418 7.3637 3.5462 C.3 1 noname 0.0006 39 C30 6.9764 -1.3979 10.4013 C.3 1 noname 0.1222 40 N4 -1.0040 8.4085 3.9385 N.3 1 noname -0.2986 41 F2 7.6669 -0.5955 11.2724 F 1 noname -0.2424 42 C31 -0.5661 8.9533 5.2656 C.3 1 noname 0.0219 43 C32 -2.4393 7.9815 3.7354 C.3 1 noname 0.0219 44 C33 -1.7265 9.2957 6.2471 C.3 1 noname 0.0595 45 C34 -3.1347 7.5373 5.0460 C.3 1 noname 0.0595 46 O6 -2.9283 8.4623 6.1536 O.3 1 noname -0.3786 47 H1 2.6775 -3.5555 1.6094 H 1 noname 0.0671 48 H2 4.2990 1.1853 0.9580 H 1 noname 0.0651 49 H3 4.7471 0.0321 3.1211 H 1 noname 0.0640 50 H4 4.8675 -2.1102 4.1030 H 1 noname 0.1371 51 H5 5.2224 0.6408 -2.3636 H 1 noname 0.0666 52 H6 0.7210 1.0818 -0.4726 H 1 noname 0.0659 53 H7 6.1524 2.9987 -2.2722 H 1 noname 0.0840 54 H8 2.7809 5.7404 -0.6187 H 1 noname 0.0674 55 H9 2.3597 -4.8117 7.1500 H 1 noname 0.0283 56 H10 1.6804 -4.8958 5.3906 H 1 noname 0.0283 57 H11 3.8457 -5.7799 4.5968 H 1 noname 0.0283 58 H12 4.5250 -5.6958 6.3563 H 1 noname 0.0283 59 H13 5.9588 -2.6183 6.1102 H 1 noname 0.1371 60 H14 -2.0347 2.1869 -1.0039 H 1 noname 0.0535 61 H15 -2.6122 3.7211 -0.3103 H 1 noname 0.0535 62 H16 -1.2616 3.7211 -1.4696 H 1 noname 0.0535 63 H17 -0.0645 5.0446 2.3015 H 1 noname 0.0572 64 H18 1.6174 5.8055 1.9061 H 1 noname 0.0572 65 H19 7.6975 -1.8269 7.0200 H 1 noname 0.0636 66 H20 3.9300 -1.5388 8.8053 H 1 noname 0.0593 67 H21 0.6848 7.8666 1.6087 H 1 noname 0.0303 68 H22 -1.0571 7.1429 1.6874 H 1 noname 0.0303 69 H23 8.7913 -1.3436 9.0108 H 1 noname 0.0606 70 H24 5.6851 0.2661 9.9256 H 1 noname 0.0343 71 H25 4.9120 -1.1079 10.9643 H 1 noname 0.0343 72 H26 -0.4134 6.4413 3.9925 H 1 noname 0.0431 73 H27 0.9386 7.7486 3.8269 H 1 noname 0.0431 74 H28 6.9663 -2.3688 10.8967 H 1 noname 0.0709 75 H29 -0.0017 8.1436 5.7280 H 1 noname 0.0454 76 H30 -0.0732 9.8970 5.0318 H 1 noname 0.0454 77 H31 -2.9637 8.8744 3.3952 H 1 noname 0.0454 78 H32 -2.3934 7.0997 3.0964 H 1 noname 0.0454 79 H33 -1.3494 9.1029 7.2514 H 1 noname 0.0579 80 H34 -2.0754 10.2927 5.9781 H 1 noname 0.0579 81 H35 -4.2088 7.5599 4.8617 H 1 noname 0.0579 82 H36 -2.6557 6.6114 5.3643 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 1 12 8 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 20 2 21 15 21 1 22 16 19 2 23 18 22 1 24 18 23 1 25 18 24 1 26 20 25 1 27 21 26 1 28 21 25 2 29 22 27 2 30 22 28 1 31 23 24 1 32 25 29 1 33 26 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 31 34 2 38 32 35 1 39 33 36 2 40 34 37 1 41 35 38 1 42 39 36 1 43 37 39 1 44 38 40 1 45 39 41 1 46 40 42 1 47 40 43 1 48 42 44 1 49 43 45 1 50 44 46 1 51 45 46 1 52 4 47 1 53 6 48 1 54 9 49 1 55 10 50 1 56 12 51 1 57 15 52 1 58 16 53 1 59 20 54 1 60 23 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 28 59 1 65 30 60 1 66 30 61 1 67 30 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 37 70 1 76 37 71 1 77 38 72 1 78 38 73 1 79 39 74 1 80 42 75 1 81 42 76 1 82 43 77 1 83 43 78 1 84 44 79 1 85 44 80 1 86 45 81 1 87 45 82 1 @SUBSTRUCTURE 1 noname 1