@MOLECULE 174553 74 79 1 SMALL USER_CHARGES @ATOM 1 F1 6.3242 3.1896 3.0968 F 1 noname -0.1625 2 C1 5.1097 2.7620 2.9101 C.2 1 noname 0.0406 3 C2 4.5567 2.7866 1.5962 C.2 1 noname 0.0125 4 C3 4.3643 2.2808 4.0208 C.2 1 noname 0.0025 5 C4 3.2286 2.3629 1.3526 C.2 1 noname -0.0078 6 C5 5.3528 3.3075 0.4870 C.3 1 noname 0.0307 7 C6 3.0426 1.8421 3.7487 C.2 1 noname -0.0158 8 C7 2.4345 1.8791 2.4391 C.2 1 noname -0.0301 9 N1 5.0833 4.7341 0.4150 N.3 1 noname -0.0762 10 C8 1.0823 1.4794 2.1818 C.2 1 noname 0.0302 11 C9 5.8451 5.2655 -0.7013 C.2 1 noname 0.0400 12 N2 0.7408 1.0177 0.9232 N.2 1 noname -0.2035 13 C10 0.0723 1.6047 3.1755 C.2 1 noname -0.0094 14 O1 6.5972 4.6199 -1.4629 O.2 1 noname -0.2955 15 C11 5.5525 6.7654 -0.7681 C.3 1 noname 0.0327 16 C12 -0.5261 0.6724 0.5564 C.2 1 noname 0.0514 17 C13 -1.2406 1.2557 2.8526 C.2 1 noname -0.0134 18 C14 6.4905 7.4833 -1.7338 C.3 1 noname -0.0421 19 C15 6.1357 7.6185 0.3775 C.3 1 noname -0.0421 20 N3 -0.8486 0.2792 -0.7217 N.2 1 noname -0.2299 21 C16 -1.5434 0.7781 1.5468 C.2 1 noname -0.0109 22 C17 7.1293 8.2912 -0.5863 C.3 1 noname -0.0518 23 C18 -2.1289 -0.0513 -1.0683 C.2 1 noname 0.0954 24 C19 -2.8426 0.4377 1.1562 C.2 1 noname 0.0567 25 N4 -3.0684 0.0282 -0.1057 N.2 1 noname -0.2366 26 N5 -2.5934 -0.4108 -2.3202 N.3 1 noname -0.0528 27 N6 -3.9715 0.5712 1.8918 N.3 1 noname -0.0852 28 C20 -2.1717 0.3504 -3.4843 C.3 1 noname 0.0380 29 C21 -3.6434 -1.4251 -2.4213 C.3 1 noname 0.0299 30 C22 -4.3956 -0.5219 2.7482 C.3 1 noname 0.0365 31 C23 -4.7424 1.7631 1.6009 C.3 1 noname 0.0284 32 C24 -3.3794 0.7095 -4.4144 C.3 1 noname 0.0625 33 C25 -1.1362 -0.4067 -4.3324 C.3 1 noname -0.0468 34 C26 -4.8901 -0.8352 -3.1510 C.3 1 noname 0.0600 35 C27 -5.9473 -0.6109 2.8071 C.3 1 noname 0.0625 36 C28 -3.8502 -0.3862 4.1825 C.3 1 noname -0.0469 37 C29 -6.1026 1.2554 1.0625 C.3 1 noname 0.0599 38 O2 -4.6760 0.4569 -3.7968 O.3 1 noname -0.3783 39 O3 -6.6220 0.0361 1.6834 O.3 1 noname -0.3783 40 H1 4.7835 2.2500 5.0265 H 1 noname 0.0653 41 H2 2.8228 2.4086 0.3420 H 1 noname 0.0634 42 H3 6.4029 3.1892 0.7542 H 1 noname 0.0484 43 H4 4.9698 2.8588 -0.4296 H 1 noname 0.0484 44 H5 2.4648 1.4568 4.5888 H 1 noname 0.0630 45 H6 4.4775 5.2601 1.0286 H 1 noname 0.1313 46 H7 0.3028 1.9658 4.1777 H 1 noname 0.0645 47 H8 4.4733 6.7232 -0.9149 H 1 noname 0.0397 48 H9 -2.0185 1.3548 3.6096 H 1 noname 0.0632 49 H10 7.2107 6.7805 -2.1529 H 1 noname 0.0274 50 H11 5.9230 8.1400 -2.3931 H 1 noname 0.0274 51 H12 5.3986 8.3402 0.7295 H 1 noname 0.0274 52 H13 6.6653 6.9879 1.0916 H 1 noname 0.0274 53 H14 8.1487 7.9573 -0.3925 H 1 noname 0.0267 54 H15 6.9146 9.3548 -0.6894 H 1 noname 0.0267 55 H16 -1.7223 1.2279 -3.0194 H 1 noname 0.0493 56 H17 -3.2295 -2.2110 -3.0530 H 1 noname 0.0459 57 H18 -3.9336 -1.6475 -1.3944 H 1 noname 0.0459 58 H19 -3.9517 -1.3911 2.2627 H 1 noname 0.0492 59 H20 -4.9102 2.2647 2.5539 H 1 noname 0.0459 60 H21 -4.2208 2.2817 0.7964 H 1 noname 0.0459 61 H22 -3.3562 1.7875 -4.5740 H 1 noname 0.0582 62 H23 -3.3443 0.0314 -5.2672 H 1 noname 0.0582 63 H24 -0.4341 -0.9202 -3.6755 H 1 noname 0.0247 64 H25 -1.6457 -1.1368 -4.9614 H 1 noname 0.0247 65 H26 -0.5950 0.3000 -4.9614 H 1 noname 0.0247 66 H27 -5.1236 -1.5108 -3.9739 H 1 noname 0.0580 67 H28 -5.6377 -0.6312 -2.3845 H 1 noname 0.0580 68 H29 -6.2096 -1.6649 2.7153 H 1 noname 0.0582 69 H30 -6.2658 -0.0443 3.6821 H 1 noname 0.0582 70 H31 -3.6894 -1.3779 4.6055 H 1 noname 0.0247 71 H32 -2.9058 0.1576 4.1622 H 1 noname 0.0247 72 H33 -4.5696 0.1576 4.7948 H 1 noname 0.0247 73 H34 -6.8392 2.0187 1.3133 H 1 noname 0.0580 74 H35 -5.9390 0.9771 0.0214 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 15 19 1 20 16 20 2 21 16 21 1 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 4 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 9 45 1 51 13 46 1 52 15 47 1 53 17 48 1 54 18 49 1 55 18 50 1 56 19 51 1 57 19 52 1 58 22 53 1 59 22 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 @SUBSTRUCTURE 1 noname 1