@MOLECULE 50346965 64 70 1 SMALL USER_CHARGES @ATOM 1 F1 -0.0317 -2.0667 4.1825 F 1 noname -0.1661 2 C1 1.2816 -2.4555 4.2428 C.3 1 noname 0.4167 3 F2 1.9328 -1.7187 5.1982 F 1 noname -0.1661 4 F3 1.3500 -3.7860 4.5664 F 1 noname -0.1661 5 C2 1.9139 -2.2371 2.9451 C.2 1 noname 0.0119 6 C3 1.9005 -3.2873 1.9483 C.2 1 noname -0.0026 7 C4 2.5417 -0.9942 2.6618 C.2 1 noname 0.0087 8 C5 0.9886 -4.4043 2.1110 C.2 1 noname -0.0151 9 C6 2.6145 -3.1278 0.7096 C.2 1 noname -0.0297 10 C7 3.1497 -0.7810 1.3647 C.2 1 noname -0.0077 11 C8 -0.2410 -4.3005 1.3579 C.2 1 noname -0.0269 12 C9 1.2193 -5.5274 2.9936 C.2 1 noname -0.0269 13 C10 3.2241 -1.8716 0.4131 C.2 1 noname -0.0230 14 N1 3.7018 0.4831 1.0603 N.3 1 noname -0.1138 15 C11 -1.2521 -5.2888 1.4995 C.2 1 noname -0.0012 16 C12 0.2056 -6.5242 3.1432 C.2 1 noname -0.0012 17 C13 3.0259 1.6148 0.5169 C.2 1 noname 0.0144 18 C14 5.0362 0.5748 1.4435 C.2 1 noname 0.1014 19 C15 -1.0104 -6.3788 2.3967 C.2 1 noname -0.0004 20 C16 1.7476 1.6440 -0.1113 C.2 1 noname 0.0165 21 C17 3.7258 2.8792 0.5470 C.2 1 noname 0.0113 22 O1 5.6149 -0.4515 1.8610 O.2 1 noname -0.2762 23 C18 5.7571 1.7796 1.3784 C.2 1 noname 0.0510 24 C19 -2.0013 -7.3412 2.5513 C.2 1 noname 0.0836 25 C20 1.2143 2.9233 -0.5328 C.2 1 noname 0.0401 26 C21 1.0685 0.4683 -0.4963 C.2 1 noname -0.0116 27 C22 3.1436 4.1045 0.1750 C.2 1 noname 0.0094 28 C23 5.0767 2.9320 0.9409 C.2 1 noname 0.0024 29 O2 -1.8210 -8.3049 3.3268 O.2 1 noname -0.2599 30 O3 -3.1583 -7.2353 1.8638 O.3 1 noname -0.2192 31 N2 1.8930 4.0877 -0.3376 N.2 1 noname -0.2436 32 C24 0.0181 3.0431 -1.2773 C.2 1 noname -0.0082 33 C25 -0.0766 0.5297 -1.3449 C.2 1 noname -0.0331 34 C26 -0.5892 1.8285 -1.6774 C.2 1 noname -0.0284 35 C27 -0.6369 -0.6767 -1.9280 C.2 1 noname -0.0129 36 C28 -2.0482 -0.7866 -2.1970 C.2 1 noname 0.0035 37 C29 0.1755 -1.8072 -2.3240 C.2 1 noname -0.0214 38 N3 -2.5371 -1.9190 -2.8047 N.2 1 noname -0.2447 39 C30 -0.3363 -2.9933 -2.9079 C.2 1 noname 0.0063 40 C31 -1.7414 -2.9930 -3.1427 C.2 1 noname 0.0246 41 C32 0.4949 -3.8092 -3.6665 C.2 1 noname -0.0398 42 C33 -2.3221 -4.0941 -3.7611 C.2 1 noname -0.0164 43 C34 -0.0449 -4.6248 -4.6542 C.2 1 noname -0.0589 44 C35 -1.4577 -4.9255 -4.5537 C.2 1 noname -0.0523 45 H1 2.5566 -0.2175 3.4265 H 1 noname 0.0646 46 H2 2.6929 -3.9525 0.0013 H 1 noname 0.0629 47 H3 -0.4078 -3.4673 0.6753 H 1 noname 0.0629 48 H4 2.1549 -5.6224 3.5447 H 1 noname 0.0629 49 H5 3.7444 -1.7455 -0.5364 H 1 noname 0.0639 50 H6 -2.1832 -5.2132 0.9378 H 1 noname 0.0631 51 H7 0.3561 -7.3735 3.8096 H 1 noname 0.0631 52 H8 6.8099 1.8189 1.6581 H 1 noname 0.0675 53 H9 1.4311 -0.4943 -0.1357 H 1 noname 0.0636 54 H10 3.6576 5.0596 0.2830 H 1 noname 0.0846 55 H11 5.6064 3.8841 0.9065 H 1 noname 0.0631 56 H12 -3.8915 -7.1682 2.4799 H 1 noname 0.2216 57 H13 -0.4102 4.0137 -1.5277 H 1 noname 0.0645 58 H14 -1.4996 1.8968 -2.2730 H 1 noname 0.0629 59 H15 -2.7571 -0.0007 -1.9367 H 1 noname 0.0846 60 H16 1.2538 -1.7619 -2.1709 H 1 noname 0.0636 61 H17 1.5700 -3.8094 -3.4869 H 1 noname 0.0629 62 H18 -3.3861 -4.2927 -3.6329 H 1 noname 0.0645 63 H19 0.5950 -5.0023 -5.4518 H 1 noname 0.0622 64 H20 -1.8740 -5.7849 -5.0791 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 32 34 1 38 33 35 1 39 33 34 2 40 35 36 1 41 35 37 2 42 36 38 2 43 37 39 1 44 38 40 1 45 39 41 2 46 39 40 1 47 40 42 2 48 41 43 1 49 42 44 1 50 43 44 2 51 7 45 1 52 9 46 1 53 11 47 1 54 12 48 1 55 13 49 1 56 15 50 1 57 16 51 1 58 23 52 1 59 26 53 1 60 27 54 1 61 28 55 1 62 30 56 1 63 32 57 1 64 34 58 1 65 36 59 1 66 37 60 1 67 41 61 1 68 42 62 1 69 43 63 1 70 44 64 1 @SUBSTRUCTURE 1 noname 1