@MOLECULE 178451 94 100 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3420 2.5263 -7.5508 F 1 noname -0.1579 2 C1 0.8024 2.0296 -7.1819 C.2 1 noname 0.0542 3 C2 1.4968 1.0793 -8.0070 C.2 1 noname 0.0417 4 C3 1.4018 2.4101 -5.9529 C.2 1 noname 0.0296 5 N1 1.0419 0.9511 -9.2768 N.3 1 noname -0.1114 6 C4 2.6950 0.4031 -7.5766 C.2 1 noname -0.0111 7 C5 2.6626 1.8256 -5.5709 C.2 1 noname -0.0137 8 C6 1.9081 1.3142 -10.3610 C.2 1 noname 0.1213 9 C7 3.2831 0.7896 -6.3505 C.2 1 noname -0.0241 10 C8 3.2903 2.2600 -4.3584 C.2 1 noname 0.0740 11 O1 2.7355 2.2472 -10.2755 O.2 1 noname -0.2542 12 N2 1.7552 0.5304 -11.5459 N.3 1 noname -0.1326 13 N3 2.4440 2.3838 -3.3049 N.2 1 noname -0.2347 14 C9 4.6772 2.5395 -4.1366 C.2 1 noname 0.0430 15 C10 2.6349 0.4725 -12.6036 C.2 1 noname -0.0525 16 C11 2.7928 2.7328 -2.0460 C.2 1 noname 0.1041 17 C12 5.7102 2.5134 -5.2126 C.2 1 noname 0.0384 18 C13 5.0773 2.8527 -2.8047 C.2 1 noname 0.1077 19 C14 2.0359 -0.0255 -13.8062 C.2 1 noname -0.0357 20 C15 4.0385 0.8388 -12.5244 C.2 1 noname -0.0357 21 N4 4.1262 2.9391 -1.8292 N.2 1 noname -0.2059 22 N5 1.8172 2.8576 -1.0816 N.3 1 noname -0.0527 23 O2 5.8817 1.5284 -5.9630 O.2 1 noname -0.2883 24 N6 6.5156 3.7519 -5.3177 N.3 1 noname -0.0608 25 O3 6.3900 2.9988 -2.3810 O.3 1 noname -0.2253 26 C16 2.8622 -0.1553 -14.9635 C.2 1 noname -0.0584 27 C17 4.8375 0.6839 -13.7006 C.2 1 noname -0.0584 28 C18 0.5152 3.4371 -1.4688 C.3 1 noname 0.0325 29 C19 2.1189 2.4157 0.2819 C.3 1 noname 0.0325 30 C20 7.6339 3.8756 -4.3523 C.3 1 noname 0.0353 31 C21 6.2366 4.7493 -6.2744 C.3 1 noname 0.0034 32 C22 7.1494 4.1107 -2.9035 C.3 1 noname 0.0843 33 C23 4.2668 0.1895 -14.9349 C.2 1 noname -0.0308 34 C24 -0.3541 3.8630 -0.2296 C.3 1 noname 0.0713 35 C25 1.0602 2.9208 1.3327 C.3 1 noname 0.0713 36 C26 5.2544 5.7626 -5.6833 C.3 1 noname -0.0519 37 C27 8.3549 4.3748 -1.9992 C.3 1 noname -0.0342 38 C28 6.1980 5.3081 -2.9487 C.3 1 noname -0.0342 39 N7 5.0639 0.0660 -16.0939 N.3 1 noname -0.1341 40 O4 0.5274 4.1873 0.8732 O.3 1 noname -0.3721 41 C29 -1.1618 2.6894 0.3516 C.3 1 noname -0.0229 42 C30 -0.2086 2.0462 1.3814 C.3 1 noname -0.0229 43 C31 6.2990 -0.7038 -16.1554 C.3 1 noname 0.0165 44 C32 4.7100 0.7483 -17.3463 C.3 1 noname 0.0165 45 C33 6.3687 -1.7002 -17.3823 C.3 1 noname 0.0213 46 C34 4.6942 -0.1959 -18.6031 C.3 1 noname 0.0213 47 N8 5.2028 -1.5860 -18.2934 N.3 1 noname -0.0268 48 C35 4.6232 -2.6727 -18.8213 C.2 1 noname 0.0509 49 O5 3.6422 -2.5486 -19.5860 O.2 1 noname -0.2520 50 O6 5.0986 -3.9015 -18.5272 O.3 1 noname -0.2024 51 C36 4.4844 -5.0531 -19.0866 C.3 1 noname 0.0467 52 H1 0.9027 3.1384 -5.3136 H 1 noname 0.0660 53 H2 0.1034 0.6020 -9.4086 H 1 noname 0.1386 54 H3 3.1501 -0.3897 -8.1703 H 1 noname 0.0640 55 H4 4.1961 0.2989 -6.0131 H 1 noname 0.0630 56 H5 0.9331 -0.0475 -11.6473 H 1 noname 0.1385 57 H6 0.9810 -0.2981 -13.8398 H 1 noname 0.0639 58 H7 4.4814 1.2206 -11.6045 H 1 noname 0.0639 59 H8 2.4126 -0.5241 -15.8854 H 1 noname 0.0639 60 H9 5.8946 0.9459 -13.6558 H 1 noname 0.0639 61 H10 0.7650 4.3462 -2.0157 H 1 noname 0.0462 62 H11 -0.0136 2.6269 -1.9709 H 1 noname 0.0462 63 H12 2.0469 1.3287 0.2430 H 1 noname 0.0462 64 H13 3.0699 2.8906 0.5229 H 1 noname 0.0462 65 H14 8.1332 2.9068 -4.3651 H 1 noname 0.0465 66 H15 8.1758 4.7721 -4.6535 H 1 noname 0.0465 67 H16 7.1856 5.2569 -6.4471 H 1 noname 0.0433 68 H17 5.7384 4.2315 -7.0941 H 1 noname 0.0433 69 H18 -0.9781 4.7068 -0.5240 H 1 noname 0.0616 70 H19 1.5530 2.9959 2.3020 H 1 noname 0.0616 71 H20 5.2975 5.7181 -4.5951 H 1 noname 0.0243 72 H21 5.5221 6.7652 -6.0168 H 1 noname 0.0243 73 H22 4.2440 5.5264 -6.0168 H 1 noname 0.0243 74 H23 8.0478 4.3075 -0.9555 H 1 noname 0.0260 75 H24 9.1283 3.6331 -2.1989 H 1 noname 0.0260 76 H25 8.7474 5.3719 -2.1989 H 1 noname 0.0260 77 H26 5.9532 5.6162 -1.9323 H 1 noname 0.0260 78 H27 6.6784 6.1342 -3.4731 H 1 noname 0.0260 79 H28 5.2847 5.0269 -3.4731 H 1 noname 0.0260 80 H29 -2.0110 3.1049 0.8940 H 1 noname 0.0294 81 H30 -1.3265 1.9686 -0.4492 H 1 noname 0.0294 82 H31 0.0565 1.0538 1.0168 H 1 noname 0.0294 83 H32 -0.6559 2.1626 2.3686 H 1 noname 0.0294 84 H33 7.0760 0.0467 -16.3003 H 1 noname 0.0448 85 H34 6.2854 -1.3059 -15.2468 H 1 noname 0.0448 86 H35 3.6873 1.0920 -17.1907 H 1 noname 0.0448 87 H36 5.5108 1.4719 -17.4990 H 1 noname 0.0448 88 H37 7.2251 -1.4049 -17.9885 H 1 noname 0.0450 89 H38 6.3087 -2.7113 -16.9797 H 1 noname 0.0450 90 H39 3.6497 -0.3268 -18.8860 H 1 noname 0.0450 91 H40 5.4046 0.2190 -19.3181 H 1 noname 0.0450 92 H41 4.1367 -5.7049 -18.2852 H 1 noname 0.0536 93 H42 3.6372 -4.7502 -19.7020 H 1 noname 0.0536 94 H43 5.2077 -5.5880 -19.7020 H 1 noname 0.0536 @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 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 39 44 1 49 41 42 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 47 1 54 47 48 1 55 48 49 2 56 48 50 1 57 50 51 1 58 4 52 1 59 5 53 1 60 6 54 1 61 9 55 1 62 12 56 1 63 19 57 1 64 20 58 1 65 26 59 1 66 27 60 1 67 28 61 1 68 28 62 1 69 29 63 1 70 29 64 1 71 30 65 1 72 30 66 1 73 31 67 1 74 31 68 1 75 34 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 36 73 1 80 37 74 1 81 37 75 1 82 37 76 1 83 38 77 1 84 38 78 1 85 38 79 1 86 41 80 1 87 41 81 1 88 42 82 1 89 42 83 1 90 43 84 1 91 43 85 1 92 44 86 1 93 44 87 1 94 45 88 1 95 45 89 1 96 46 90 1 97 46 91 1 98 51 92 1 99 51 93 1 100 51 94 1 @SUBSTRUCTURE 1 noname 1