@MOLECULE 125480 52 55 1 SMALL USER_CHARGES @ATOM 1 F1 6.3388 -3.3775 -1.4962 F 1 noname -0.1465 2 C1 5.4894 -2.3922 -1.5148 C.2 1 noname 0.0783 3 C2 5.7024 -1.2272 -2.2995 C.2 1 noname 0.0787 4 C3 4.2838 -2.4148 -0.7469 C.2 1 noname 0.0228 5 O1 6.8226 -1.1277 -3.0464 O.3 1 noname -0.2346 6 N1 4.7806 -0.1890 -2.3129 N.2 1 noname -0.2146 7 C4 3.3490 -1.3329 -0.7237 C.2 1 noname 0.0044 8 C5 7.8498 -0.5163 -2.2800 C.3 1 noname 0.0441 9 C6 3.6175 -0.1977 -1.5647 C.2 1 noname 0.0025 10 N2 2.2462 -1.4478 0.0888 N.3 1 noname 0.0141 11 C7 1.3037 -0.4874 0.2394 C.2 1 noname 0.0550 12 N3 1.7392 0.6999 0.7694 N.2 1 noname -0.2489 13 C8 0.0014 -0.6260 -0.3318 C.2 1 noname 0.0095 14 C9 0.9965 1.8374 0.7204 C.2 1 noname 0.0071 15 C10 -0.6158 -1.8427 -0.7838 C.2 1 noname 0.0827 16 C11 -0.7149 0.5866 -0.4556 C.2 1 noname -0.0065 17 C12 -0.2496 1.8327 0.0506 C.2 1 noname -0.0363 18 N4 -1.9213 -1.8680 -1.2347 N.2 1 noname -0.2173 19 N5 0.0889 -3.0105 -0.7926 N.2 1 noname -0.2387 20 C13 -1.0323 3.0999 0.0183 C.3 1 noname 0.0209 21 C14 -2.5137 -3.0221 -1.6532 C.2 1 noname 0.0964 22 C15 -0.4833 -4.1778 -1.2093 C.2 1 noname 0.0686 23 C16 -0.7077 4.0193 -1.2188 C.3 1 noname -0.0225 24 C17 -2.5397 2.9126 0.4356 C.3 1 noname -0.0225 25 N6 -1.7841 -4.1725 -1.6159 N.2 1 noname -0.2275 26 N7 -3.7805 -3.0254 -2.0900 N.3 1 noname -0.0771 27 C18 0.2889 -5.4168 -1.2194 C.3 1 noname 0.0696 28 C19 -1.9860 4.6857 -1.8060 C.3 1 noname 0.0473 29 C20 -3.4193 2.8205 -0.8469 C.3 1 noname 0.0473 30 O2 -3.1378 3.7940 -1.9035 O.3 1 noname -0.3812 31 H1 4.0668 -3.3004 -0.1497 H 1 noname 0.0672 32 H2 7.6360 -0.6435 -1.2188 H 1 noname 0.0535 33 H3 8.8062 -0.9827 -2.5165 H 1 noname 0.0535 34 H4 7.8957 0.5468 -2.5165 H 1 noname 0.0535 35 H5 2.9411 0.6541 -1.6350 H 1 noname 0.0857 36 H6 2.1190 -2.3010 0.6141 H 1 noname 0.1358 37 H7 1.3900 2.7304 1.2058 H 1 noname 0.0842 38 H8 -1.6764 0.5594 -0.9682 H 1 noname 0.0634 39 H9 -0.6100 3.6647 0.8494 H 1 noname 0.0354 40 H10 -0.0897 4.8348 -0.8431 H 1 noname 0.0296 41 H11 -0.3263 3.3617 -1.9999 H 1 noname 0.0296 42 H12 -2.6147 1.9469 0.9355 H 1 noname 0.0296 43 H13 -2.8417 3.8210 0.9567 H 1 noname 0.0296 44 H14 -4.2601 -2.1520 -2.2547 H 1 noname 0.1273 45 H15 -4.2556 -3.9013 -2.2547 H 1 noname 0.1273 46 H16 0.4848 -5.7311 -0.1942 H 1 noname 0.0312 47 H17 -0.2761 -6.1929 -1.7357 H 1 noname 0.0312 48 H18 1.2345 -5.2514 -1.7357 H 1 noname 0.0312 49 H19 -2.2964 5.4555 -1.0995 H 1 noname 0.0566 50 H20 -1.7599 4.9527 -2.8383 H 1 noname 0.0566 51 H21 -3.1943 1.8590 -1.3083 H 1 noname 0.0566 52 H22 -4.4392 3.0525 -0.5402 H 1 noname 0.0566 @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 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 24 29 1 32 28 30 1 33 29 30 1 34 4 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 14 37 1 41 16 38 1 42 20 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1