@MOLECULE 50346961 83 90 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0958 -2.9302 3.7333 F 1 noname -0.1661 2 C1 0.1667 -3.2785 3.3278 C.3 1 noname 0.4167 3 F2 1.0493 -2.2912 3.6825 F 1 noname -0.1661 4 F3 0.5315 -4.4553 3.9292 F 1 noname -0.1661 5 C2 0.1828 -3.4476 1.8777 C.2 1 noname 0.0114 6 C3 -0.0946 -4.7260 1.2825 C.2 1 noname -0.0027 7 C4 0.4729 -2.3529 1.0208 C.2 1 noname 0.0087 8 C5 -0.6650 -5.7238 2.1087 C.2 1 noname -0.0236 9 C6 0.0222 -4.9663 -0.1316 C.2 1 noname -0.0301 10 C7 0.4957 -2.5505 -0.4077 C.2 1 noname -0.0082 11 C8 -2.0928 -5.8550 1.9993 C.2 1 noname -0.0301 12 C9 0.1255 -6.5157 3.0146 C.2 1 noname -0.0301 13 C10 0.3185 -3.8647 -0.9793 C.2 1 noname -0.0230 14 N1 0.7114 -1.4375 -1.2274 N.3 1 noname -0.1138 15 C11 -2.7652 -6.7699 2.8275 C.2 1 noname -0.0132 16 C12 -0.5380 -7.4437 3.8624 C.2 1 noname -0.0132 17 C13 -0.2729 -0.5251 -1.6948 C.2 1 noname 0.0144 18 C14 2.0496 -1.2315 -1.5265 C.2 1 noname 0.1014 19 C15 -1.9735 -7.5062 3.7518 C.2 1 noname -0.0082 20 C16 -1.6985 -0.7027 -1.6974 C.2 1 noname 0.0165 21 C17 0.1943 0.7040 -2.3048 C.2 1 noname 0.0113 22 O1 2.8821 -2.0936 -1.1713 O.2 1 noname -0.2762 23 C18 2.5107 -0.0906 -2.2145 C.2 1 noname 0.0510 24 C19 -2.8273 -8.2826 4.6274 C.2 1 noname 0.0120 25 C20 -2.5483 0.3829 -2.1524 C.2 1 noname 0.0401 26 C21 -2.3411 -1.9319 -1.4106 C.2 1 noname -0.0116 27 C22 -0.6665 1.7486 -2.6941 C.2 1 noname 0.0094 28 C23 1.5664 0.8904 -2.5742 C.2 1 noname 0.0024 29 O2 -3.9731 -8.6507 4.2895 O.2 1 noname -0.2962 30 N2 -2.2603 -8.6033 5.9241 N.3 1 noname -0.0757 31 N3 -2.0004 1.5485 -2.5810 N.2 1 noname -0.2436 32 C24 -3.9619 0.2959 -2.2685 C.2 1 noname -0.0082 33 C25 -3.7436 -2.1101 -1.6101 C.2 1 noname -0.0331 34 C26 -3.0885 -9.6097 6.6178 C.3 1 noname 0.0168 35 C27 -4.5280 -0.9729 -1.9997 C.2 1 noname -0.0284 36 C28 -4.3341 -3.4323 -1.5191 C.2 1 noname -0.0129 37 C29 -2.6109 -9.6183 8.0978 C.3 1 noname -0.0244 38 C30 -3.1032 -11.0051 5.9040 C.3 1 noname -0.0244 39 C31 -5.6411 -3.6559 -0.9799 C.2 1 noname 0.0035 40 C32 -3.6415 -4.5771 -2.0336 C.2 1 noname -0.0214 41 C33 -2.4191 -11.0284 8.7649 C.3 1 noname -0.0006 42 C34 -1.9659 -11.9589 6.3758 C.3 1 noname -0.0006 43 N4 -6.2062 -4.9008 -0.9994 N.2 1 noname -0.2447 44 C35 -4.2317 -5.8507 -2.0831 C.2 1 noname 0.0063 45 N5 -1.9357 -12.1235 7.8596 N.3 1 noname -0.3061 46 C36 -5.5642 -5.9749 -1.5474 C.2 1 noname 0.0246 47 C37 -3.5950 -6.9298 -2.7571 C.2 1 noname -0.0398 48 C38 -0.5993 -12.5456 8.2759 C.3 1 noname -0.0133 49 C39 -6.2551 -7.2196 -1.6189 C.2 1 noname -0.0164 50 C40 -4.3159 -8.1499 -2.8644 C.2 1 noname -0.0589 51 C41 -5.6074 -8.3062 -2.2742 C.2 1 noname -0.0523 52 H1 0.6754 -1.3734 1.4540 H 1 noname 0.0646 53 H2 -0.1111 -5.9630 -0.5522 H 1 noname 0.0629 54 H3 -2.6660 -5.2605 1.2879 H 1 noname 0.0629 55 H4 1.2099 -6.4143 3.0580 H 1 noname 0.0629 56 H5 0.4086 -4.0255 -2.0536 H 1 noname 0.0639 57 H6 -3.8449 -6.9016 2.7568 H 1 noname 0.0630 58 H7 0.0213 -8.0708 4.5567 H 1 noname 0.0630 59 H8 3.5656 0.0295 -2.4609 H 1 noname 0.0675 60 H9 -1.7430 -2.7589 -1.0278 H 1 noname 0.0636 61 H10 -0.3042 2.7019 -3.0789 H 1 noname 0.0846 62 H11 1.9012 1.8036 -3.0663 H 1 noname 0.0631 63 H12 -1.4152 -8.1880 6.2894 H 1 noname 0.1316 64 H13 -4.5759 1.1522 -2.5473 H 1 noname 0.0645 65 H14 -4.1287 -9.2894 6.5593 H 1 noname 0.0470 66 H15 -5.6086 -1.0782 -2.0965 H 1 noname 0.0629 67 H16 -1.6181 -9.1690 8.0773 H 1 noname 0.0295 68 H17 -3.4145 -9.1390 8.6570 H 1 noname 0.0295 69 H18 -4.0352 -11.4854 6.2019 H 1 noname 0.0295 70 H19 -2.9050 -10.8061 4.8508 H 1 noname 0.0295 71 H20 -6.2269 -2.8495 -0.5387 H 1 noname 0.0846 72 H21 -2.6213 -4.4748 -2.4034 H 1 noname 0.0636 73 H22 -1.6233 -10.9128 9.5006 H 1 noname 0.0431 74 H23 -3.4101 -11.3545 9.0807 H 1 noname 0.0431 75 H24 -2.1977 -12.9480 5.9808 H 1 noname 0.0431 76 H25 -1.0221 -11.4773 6.1201 H 1 noname 0.0431 77 H26 -2.5938 -6.8258 -3.1751 H 1 noname 0.0629 78 H27 -0.5463 -12.5624 9.3645 H 1 noname 0.0394 79 H28 -0.3957 -13.5433 7.8869 H 1 noname 0.0394 80 H29 0.1404 -11.8460 7.8869 H 1 noname 0.0394 81 H30 -7.2483 -7.3369 -1.1856 H 1 noname 0.0645 82 H31 -3.8698 -8.9816 -3.4098 H 1 noname 0.0622 83 H32 -6.1081 -9.2731 -2.3249 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 2 17 14 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 20 26 2 28 21 27 1 29 21 28 1 30 23 28 2 31 24 29 2 32 24 30 1 33 25 31 1 34 25 32 2 35 26 33 1 36 27 31 2 37 30 34 1 38 32 35 1 39 33 36 1 40 33 35 2 41 34 37 1 42 34 38 1 43 36 39 1 44 36 40 2 45 37 41 1 46 38 42 1 47 39 43 2 48 40 44 1 49 41 45 1 50 42 45 1 51 43 46 1 52 44 47 2 53 44 46 1 54 45 48 1 55 46 49 2 56 47 50 1 57 49 51 1 58 50 51 2 59 7 52 1 60 9 53 1 61 11 54 1 62 12 55 1 63 13 56 1 64 15 57 1 65 16 58 1 66 23 59 1 67 26 60 1 68 27 61 1 69 28 62 1 70 30 63 1 71 32 64 1 72 34 65 1 73 35 66 1 74 37 67 1 75 37 68 1 76 38 69 1 77 38 70 1 78 39 71 1 79 40 72 1 80 41 73 1 81 41 74 1 82 42 75 1 83 42 76 1 84 47 77 1 85 48 78 1 86 48 79 1 87 48 80 1 88 49 81 1 89 50 82 1 90 51 83 1 @SUBSTRUCTURE 1 noname 1