@MOLECULE 50328585 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 6.9892 2.0891 -4.5902 F 1 noname -0.1660 2 C1 5.6473 1.8606 -4.7534 C.3 1 noname 0.4176 3 F2 5.2789 2.1941 -6.0311 F 1 noname -0.1660 4 F3 4.9417 2.6247 -3.8601 F 1 noname -0.1660 5 C2 5.3619 0.4483 -4.5176 C.2 1 noname -0.0209 6 C3 5.0312 -0.0219 -3.1935 C.2 1 noname -0.0239 7 C4 5.4049 -0.4804 -5.5823 C.2 1 noname -0.0282 8 N1 5.0343 0.8525 -2.1000 N.3 1 noname -0.1299 9 C5 4.6966 -1.3973 -2.9404 C.2 1 noname -0.0581 10 C6 5.1293 -1.8412 -5.2976 C.2 1 noname -0.0530 11 C7 5.8460 0.6198 -0.8869 C.3 1 noname 0.0165 12 C8 4.2565 2.0808 -2.1270 C.3 1 noname 0.0165 13 C9 4.7435 -2.3299 -3.9956 C.2 1 noname -0.0585 14 N2 5.3180 -2.6079 -6.4112 N.3 1 noname -0.0254 15 C10 6.5692 1.8798 -0.3039 C.3 1 noname 0.0213 16 C11 5.1866 3.3411 -1.9804 C.3 1 noname 0.0213 17 C12 5.0163 -3.9066 -6.4163 C.2 1 noname -0.0056 18 N3 6.4423 3.0697 -1.1993 N.3 1 noname -0.0280 19 C13 3.6543 -4.3222 -6.3951 C.2 1 noname -0.0174 20 C14 6.1075 -4.7529 -6.1165 C.2 1 noname -0.0331 21 C15 7.4747 3.9169 -1.3088 C.2 1 noname 0.0474 22 C16 3.4073 -5.6562 -5.9340 C.2 1 noname 0.0411 23 C17 2.5515 -3.4790 -6.7256 C.2 1 noname -0.0181 24 C18 5.7955 -6.0384 -5.6423 C.2 1 noname -0.0069 25 O1 7.3861 4.9173 -2.0530 O.2 1 noname -0.2533 26 O2 8.6105 3.6901 -0.6153 O.3 1 noname -0.2116 27 N4 4.4825 -6.4157 -5.5535 N.2 1 noname -0.2744 28 C19 2.0972 -6.1958 -5.8481 C.2 1 noname -0.0096 29 C20 1.1999 -3.9528 -6.6139 C.2 1 noname -0.0359 30 C21 1.0295 -5.3220 -6.1875 C.2 1 noname -0.0286 31 C22 0.0558 -3.0824 -6.9308 C.2 1 noname -0.0129 32 C23 -1.2678 -3.5956 -7.1329 C.2 1 noname 0.0034 33 C24 0.1861 -1.6570 -7.0540 C.2 1 noname -0.0214 34 N5 -2.3376 -2.7809 -7.3734 N.2 1 noname -0.2447 35 C25 -0.9055 -0.7985 -7.3124 C.2 1 noname 0.0063 36 C26 -2.2013 -1.4252 -7.4503 C.2 1 noname 0.0245 37 C27 -0.7454 0.6176 -7.3829 C.2 1 noname -0.0398 38 C28 -3.3641 -0.6245 -7.6583 C.2 1 noname -0.0164 39 C29 -1.9198 1.4006 -7.5747 C.2 1 noname -0.0589 40 C30 -3.2036 0.7912 -7.7128 C.2 1 noname -0.0523 41 H1 5.6441 -0.1562 -6.5951 H 1 noname 0.0646 42 H2 4.4063 -1.7341 -1.9452 H 1 noname 0.0640 43 H3 5.1226 0.3014 -0.1363 H 1 noname 0.0448 44 H4 6.6288 -0.0644 -1.2141 H 1 noname 0.0448 45 H5 3.8089 2.1100 -3.1204 H 1 noname 0.0448 46 H6 3.6198 2.0314 -1.2436 H 1 noname 0.0448 47 H7 4.4943 -3.3754 -3.8142 H 1 noname 0.0639 48 H8 5.6922 -2.2020 -7.2570 H 1 noname 0.1342 49 H9 6.0465 2.1521 0.6130 H 1 noname 0.0450 50 H10 7.6348 1.6520 -0.2767 H 1 noname 0.0450 51 H11 5.5270 3.5992 -2.9832 H 1 noname 0.0450 52 H12 4.6361 4.0711 -1.3870 H 1 noname 0.0450 53 H13 7.1405 -4.4297 -6.2449 H 1 noname 0.0655 54 H14 2.7435 -2.4618 -7.0670 H 1 noname 0.0636 55 H15 6.5718 -6.7428 -5.3433 H 1 noname 0.0839 56 H16 8.4238 3.7273 0.3256 H 1 noname 0.2227 57 H17 1.9206 -7.2258 -5.5381 H 1 noname 0.0645 58 H18 0.0196 -5.7260 -6.1167 H 1 noname 0.0629 59 H19 -1.4724 -4.6658 -7.1020 H 1 noname 0.0846 60 H20 1.1699 -1.2006 -6.9450 H 1 noname 0.0636 61 H21 0.2361 1.0833 -7.2937 H 1 noname 0.0629 62 H22 -4.3471 -1.0813 -7.7723 H 1 noname 0.0645 63 H23 -1.8345 2.4865 -7.6167 H 1 noname 0.0622 64 H24 -4.0807 1.4206 -7.8631 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 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 1 23 19 22 1 24 19 23 2 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 28 2 30 23 29 1 31 24 27 2 32 28 30 1 33 29 31 1 34 29 30 2 35 31 32 1 36 31 33 2 37 32 34 2 38 33 35 1 39 34 36 1 40 35 37 2 41 35 36 1 42 36 38 2 43 37 39 1 44 38 40 1 45 39 40 2 46 7 41 1 47 9 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 12 46 1 52 13 47 1 53 14 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 20 53 1 59 23 54 1 60 24 55 1 61 26 56 1 62 28 57 1 63 30 58 1 64 32 59 1 65 33 60 1 66 37 61 1 67 38 62 1 68 39 63 1 69 40 64 1 @SUBSTRUCTURE 1 noname 1