@MOLECULE 174554 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 6.1248 3.6368 2.4663 F 1 noname -0.1625 2 C1 4.9269 3.1343 2.5364 C.2 1 noname 0.0406 3 C2 4.1076 3.1666 1.3641 C.2 1 noname 0.0125 4 C3 4.4964 2.5778 3.7812 C.2 1 noname 0.0025 5 C4 2.7931 2.6218 1.4496 C.2 1 noname -0.0078 6 C5 4.6033 3.7408 0.1166 C.3 1 noname 0.0307 7 C6 3.1822 2.0325 3.8460 C.2 1 noname -0.0158 8 C7 2.3112 2.0552 2.6882 C.2 1 noname -0.0301 9 N1 5.7491 3.0345 -0.3033 N.3 1 noname -0.0772 10 C8 0.9699 1.5659 2.7273 C.2 1 noname 0.0302 11 C9 6.3780 3.3885 -1.4323 C.2 1 noname 0.0386 12 N2 0.3700 1.0897 1.5766 N.2 1 noname -0.2035 13 C10 0.1949 1.6120 3.9336 C.2 1 noname -0.0094 14 O1 7.3938 2.7623 -1.8046 O.2 1 noname -0.2965 15 C11 5.8769 4.5056 -2.2277 C.3 1 noname 0.0235 16 C12 -0.9199 0.6669 1.5041 C.2 1 noname 0.0514 17 C13 -1.1243 1.1656 3.9186 C.2 1 noname -0.0134 18 C14 6.9580 5.5832 -2.3315 C.3 1 noname -0.0388 19 N3 -1.4952 0.2738 0.3252 N.2 1 noname -0.2299 20 C15 -1.6802 0.6861 2.7039 C.2 1 noname -0.0109 21 C16 6.4328 6.7538 -3.1650 C.3 1 noname -0.0623 22 C17 7.3216 6.0776 -0.9300 C.3 1 noname -0.0623 23 C18 -2.8011 -0.1386 0.2547 C.2 1 noname 0.0954 24 C19 -3.0072 0.2430 2.5896 C.2 1 noname 0.0567 25 N4 -3.4975 -0.1466 1.4046 N.2 1 noname -0.2366 26 N5 -3.5163 -0.5164 -0.8518 N.3 1 noname -0.0528 27 N6 -3.9017 0.2850 3.5527 N.3 1 noname -0.0852 28 C20 -3.4289 0.2781 -2.0643 C.3 1 noname 0.0380 29 C21 -4.4928 -1.6004 -0.7360 C.3 1 noname 0.0299 30 C22 -4.0645 -0.8262 4.4400 C.3 1 noname 0.0365 31 C23 -4.7882 1.3981 3.4806 C.3 1 noname 0.0284 32 C24 -4.8356 0.5737 -2.6810 C.3 1 noname 0.0625 33 C25 -2.5839 -0.4068 -3.1508 C.3 1 noname -0.0468 34 C26 -5.9158 -1.0926 -1.1163 C.3 1 noname 0.0600 35 C27 -5.5646 -1.0119 4.8704 C.3 1 noname 0.0625 36 C28 -3.1991 -0.6165 5.6841 C.3 1 noname -0.0469 37 C29 -6.2226 0.8197 3.2342 C.3 1 noname 0.0599 38 O2 -5.9656 0.1740 -1.8456 O.3 1 noname -0.3783 39 O3 -6.5655 -0.4029 3.9818 O.3 1 noname -0.3783 40 H1 5.1497 2.5695 4.6537 H 1 noname 0.0653 41 H2 2.1552 2.6385 0.5660 H 1 noname 0.0634 42 H3 3.8437 3.5680 -0.6457 H 1 noname 0.0484 43 H4 4.9354 4.7558 0.3348 H 1 noname 0.0484 44 H5 2.8418 1.5962 4.7851 H 1 noname 0.0630 45 H6 6.1284 2.2564 0.2171 H 1 noname 0.1313 46 H7 0.6112 1.9888 4.8679 H 1 noname 0.0645 47 H8 5.7097 4.1093 -3.2292 H 1 noname 0.0363 48 H9 5.0454 4.9267 -1.6624 H 1 noname 0.0363 49 H10 -1.7093 1.1911 4.8380 H 1 noname 0.0632 50 H11 7.8433 5.1647 -2.8102 H 1 noname 0.0302 51 H12 6.0789 7.5426 -2.5011 H 1 noname 0.0233 52 H13 7.2347 7.1407 -3.7938 H 1 noname 0.0233 53 H14 5.6106 6.4122 -3.7938 H 1 noname 0.0233 54 H15 7.4913 5.2224 -0.2757 H 1 noname 0.0233 55 H16 8.2277 6.6812 -0.9814 H 1 noname 0.0233 56 H17 6.5048 6.6812 -0.5344 H 1 noname 0.0233 57 H18 -2.9364 1.1764 -1.6920 H 1 noname 0.0493 58 H19 -4.1957 -2.3398 -1.4797 H 1 noname 0.0459 59 H20 -4.5079 -1.8662 0.3210 H 1 noname 0.0459 60 H21 -3.7123 -1.6738 3.8521 H 1 noname 0.0492 61 H22 -4.7606 1.8633 4.4660 H 1 noname 0.0459 62 H23 -4.4814 1.9649 2.6016 H 1 noname 0.0459 63 H24 -4.9278 1.6571 -2.7578 H 1 noname 0.0582 64 H25 -4.9282 -0.0458 -3.5730 H 1 noname 0.0582 65 H26 -1.8200 -1.0259 -2.6805 H 1 noname 0.0247 66 H27 -3.2267 -1.0314 -3.7711 H 1 noname 0.0247 67 H28 -2.1059 0.3514 -3.7711 H 1 noname 0.0247 68 H29 -6.3301 -1.8188 -1.8157 H 1 noname 0.0580 69 H30 -6.4327 -0.8812 -0.1802 H 1 noname 0.0580 70 H31 -5.7767 -2.0797 4.8158 H 1 noname 0.0582 71 H32 -5.6885 -0.4792 5.8133 H 1 noname 0.0582 72 H33 -2.9132 -1.5847 6.0952 H 1 noname 0.0247 73 H34 -2.3032 -0.0577 5.4136 H 1 noname 0.0247 74 H35 -3.7644 -0.0577 6.4300 H 1 noname 0.0247 75 H36 -6.9261 1.5646 3.6064 H 1 noname 0.0580 76 H37 -6.2579 0.5109 2.1895 H 1 noname 0.0580 @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 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 28 26 1 31 26 29 1 32 30 27 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 32 38 1 41 34 38 1 42 35 39 1 43 37 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 9 45 1 50 13 46 1 51 15 47 1 52 15 48 1 53 17 49 1 54 18 50 1 55 21 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 22 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 36 74 1 79 37 75 1 80 37 76 1 @SUBSTRUCTURE 1 noname 1