@MOLECULE 174550 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 6.1829 3.3985 2.6769 F 1 noname -0.1625 2 C1 4.9640 2.9439 2.6980 C.2 1 noname 0.0406 3 C2 4.1667 3.0847 1.5186 C.2 1 noname 0.0125 4 C3 4.4899 2.3292 3.8988 C.2 1 noname 0.0025 5 C4 2.8294 2.5920 1.5507 C.2 1 noname -0.0078 6 C5 4.7067 3.7144 0.3172 C.3 1 noname 0.0308 7 C6 3.1533 1.8374 3.9102 C.2 1 noname -0.0158 8 C7 2.3035 1.9698 2.7440 C.2 1 noname -0.0301 9 N1 5.8290 2.9877 -0.1304 N.3 1 noname -0.0687 10 C8 0.9426 1.5365 2.7329 C.2 1 noname 0.0302 11 C9 6.4911 3.3848 -1.2257 C.2 1 noname 0.0515 12 N2 0.3429 1.1596 1.5459 N.2 1 noname -0.2035 13 C10 0.1500 1.5398 3.9286 C.2 1 noname -0.0094 14 O1 7.4860 2.7405 -1.6225 O.2 1 noname -0.2875 15 C11 6.0503 4.5699 -1.9556 C.3 1 noname 0.1198 16 C12 -0.9621 0.7974 1.4285 C.2 1 noname 0.0514 17 C13 -1.1862 1.1518 3.8666 C.2 1 noname -0.0134 18 O2 7.0959 5.5305 -1.9741 O.3 1 noname -0.3753 19 N3 -1.5334 0.5039 0.2190 N.2 1 noname -0.2299 20 C14 -1.7410 0.7736 2.6162 C.2 1 noname -0.0109 21 C15 6.6672 6.6832 -2.6840 C.3 1 noname 0.0362 22 C16 -2.8539 0.1528 0.1040 C.2 1 noname 0.0954 23 C17 -3.0832 0.3954 2.4552 C.2 1 noname 0.0567 24 N4 -3.5692 0.1023 1.2410 N.2 1 noname -0.2366 25 N5 -3.5654 -0.1241 -1.0342 N.3 1 noname -0.0528 26 N6 -3.9912 0.4149 3.4063 N.3 1 noname -0.0852 27 C18 -3.4247 0.7406 -2.1926 C.3 1 noname 0.0380 28 C19 -4.5880 -1.1706 -1.0013 C.3 1 noname 0.0299 29 C20 -4.2151 -0.7418 4.2189 C.3 1 noname 0.0365 30 C21 -4.8293 1.5671 3.3924 C.3 1 noname 0.0284 31 C22 -4.8074 1.1339 -2.8091 C.3 1 noname 0.0625 32 C23 -2.5908 0.0899 -3.3083 C.3 1 noname -0.0468 33 C24 -5.9820 -0.5799 -1.3687 C.3 1 noname 0.0600 34 C25 -5.7286 -0.8901 4.6154 C.3 1 noname 0.0625 35 C26 -3.3628 -0.6477 5.4860 C.3 1 noname -0.0469 36 C27 -6.2823 1.0670 3.0895 C.3 1 noname 0.0599 37 O3 -5.9668 0.7310 -2.0168 O.3 1 noname -0.3783 38 O4 -6.6882 -0.1845 3.7531 O.3 1 noname -0.3783 39 H1 5.1275 2.2384 4.7782 H 1 noname 0.0653 40 H2 2.2077 2.6913 0.6610 H 1 noname 0.0634 41 H3 3.9535 3.6223 -0.4653 H 1 noname 0.0484 42 H4 5.0770 4.6987 0.6040 H 1 noname 0.0484 43 H5 2.7793 1.3579 4.8148 H 1 noname 0.0630 44 H6 6.1668 2.1630 0.3449 H 1 noname 0.1314 45 H7 0.5659 1.8391 4.8907 H 1 noname 0.0645 46 H8 5.8912 4.2710 -2.9916 H 1 noname 0.0664 47 H9 5.2352 5.0160 -1.3857 H 1 noname 0.0664 48 H10 -1.7850 1.1444 4.7774 H 1 noname 0.0632 49 H11 6.3784 7.4596 -1.9756 H 1 noname 0.0529 50 H12 7.4812 7.0476 -3.3106 H 1 noname 0.0529 51 H13 5.8129 6.4271 -3.3106 H 1 noname 0.0529 52 H14 -2.9016 1.5920 -1.7571 H 1 noname 0.0493 53 H15 -4.3094 -1.8738 -1.7861 H 1 noname 0.0459 54 H16 -4.6319 -1.5013 0.0364 H 1 noname 0.0459 55 H17 -3.8885 -1.5651 3.5834 H 1 noname 0.0492 56 H18 -4.7991 1.9679 4.4056 H 1 noname 0.0459 57 H19 -4.4845 2.1744 2.5555 H 1 noname 0.0459 58 H20 -4.8531 2.2229 -2.8184 H 1 noname 0.0582 59 H21 -4.9106 0.5762 -3.7399 H 1 noname 0.0582 60 H22 -2.6541 -0.9949 -3.2236 H 1 noname 0.0247 61 H23 -2.9763 0.4017 -4.2790 H 1 noname 0.0247 62 H24 -1.5506 0.4017 -3.2133 H 1 noname 0.0247 63 H25 -6.4144 -1.2424 -2.1186 H 1 noname 0.0580 64 H26 -6.5054 -0.4058 -0.4286 H 1 noname 0.0580 65 H27 -5.9840 -1.9424 4.4901 H 1 noname 0.0582 66 H28 -5.8461 -0.4129 5.5883 H 1 noname 0.0582 67 H29 -3.1251 -1.6510 5.8394 H 1 noname 0.0247 68 H30 -2.4395 -0.1125 5.2639 H 1 noname 0.0247 69 H31 -3.9165 -0.1125 6.2574 H 1 noname 0.0247 70 H32 -6.9603 1.8162 3.4982 H 1 noname 0.0580 71 H33 -6.3127 0.8261 2.0269 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 19 22 1 24 20 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 9 44 1 49 13 45 1 50 15 46 1 51 15 47 1 52 17 48 1 53 21 49 1 54 21 50 1 55 21 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 35 67 1 72 35 68 1 73 35 69 1 74 36 70 1 75 36 71 1 @SUBSTRUCTURE 1 noname 1