@MOLECULE 50341215 49 54 1 SMALL USER_CHARGES @ATOM 1 F1 5.5722 -3.4374 1.6479 F 1 noname -0.1662 2 C1 4.5604 -2.6959 1.3029 C.2 1 noname 0.0169 3 C2 4.1979 -1.6007 2.1462 C.2 1 noname 0.0021 4 C3 3.8615 -3.0132 0.0980 C.2 1 noname -0.0020 5 C4 3.0951 -0.7867 1.7418 C.2 1 noname -0.0204 6 C5 4.9294 -1.3227 3.3788 C.3 1 noname 0.0152 7 C6 2.7937 -2.1527 -0.3081 C.2 1 noname -0.0238 8 C7 2.3870 -1.0128 0.4842 C.2 1 noname -0.0226 9 N1 1.4493 -0.0501 0.0174 N.3 1 noname -0.1162 10 C8 0.0324 -0.1536 -0.0873 C.2 1 noname 0.0143 11 C9 2.0520 1.1717 -0.2693 C.2 1 noname 0.1013 12 C10 -0.7680 -1.3403 -0.1928 C.2 1 noname 0.0164 13 C11 -0.7246 1.0850 -0.1392 C.2 1 noname 0.0113 14 O1 3.2964 1.2038 -0.3831 O.2 1 noname -0.2762 15 C12 1.3366 2.3747 -0.4384 C.2 1 noname 0.0510 16 C13 -2.2146 -1.2579 -0.1721 C.2 1 noname 0.0382 17 C14 -0.2280 -2.6115 -0.4667 C.2 1 noname -0.0135 18 C15 -2.1305 1.1311 -0.0518 C.2 1 noname 0.0094 19 C16 -0.0643 2.3195 -0.3157 C.2 1 noname 0.0024 20 N2 -2.8091 -0.0424 -0.0477 N.2 1 noname -0.2438 21 C17 -3.0813 -2.3764 -0.3379 C.2 1 noname -0.0085 22 C18 -1.0223 -3.7559 -0.7831 C.2 1 noname -0.0334 23 C19 -2.4512 -3.6140 -0.6520 C.2 1 noname -0.0303 24 C20 -0.3572 -4.9505 -1.3121 C.2 1 noname -0.0382 25 C21 -0.9273 -6.2614 -1.2217 C.2 1 noname 0.0031 26 C22 0.9432 -4.8716 -1.9361 C.2 1 noname -0.0222 27 N3 -0.2987 -7.3609 -1.7589 N.2 1 noname -0.2529 28 C23 1.6193 -6.0374 -2.3378 C.2 1 noname -0.0067 29 C24 0.9361 -7.2408 -2.3318 C.2 1 noname 0.0558 30 C25 2.9185 -6.2550 -2.7570 C.2 1 noname -0.0327 31 N4 1.7492 -8.1804 -2.8259 N.3 1 noname -0.0431 32 C26 2.9749 -7.6215 -3.0401 C.2 1 noname -0.1139 33 H1 4.1350 -3.8865 -0.4942 H 1 noname 0.0653 34 H2 2.7882 0.0219 2.4052 H 1 noname 0.0643 35 H3 5.2112 -2.2624 3.8538 H 1 noname 0.0280 36 H4 5.8268 -0.7491 3.1472 H 1 noname 0.0280 37 H5 4.2961 -0.7491 4.0556 H 1 noname 0.0280 38 H6 2.2779 -2.3707 -1.2433 H 1 noname 0.0640 39 H7 1.8475 3.3126 -0.6560 H 1 noname 0.0675 40 H8 0.8566 -2.7146 -0.4322 H 1 noname 0.0636 41 H9 -2.6878 2.0657 0.0121 H 1 noname 0.0846 42 H10 -0.6435 3.2419 -0.3577 H 1 noname 0.0631 43 H11 -4.1626 -2.2902 -0.2309 H 1 noname 0.0645 44 H12 -3.0876 -4.4869 -0.7977 H 1 noname 0.0629 45 H13 -1.8815 -6.4296 -0.7223 H 1 noname 0.0846 46 H14 1.4258 -3.9095 -2.1080 H 1 noname 0.0637 47 H15 3.7163 -5.5174 -2.8443 H 1 noname 0.0643 48 H16 1.4853 -9.1388 -3.0049 H 1 noname 0.1537 49 H17 3.8512 -8.1735 -3.3799 H 1 noname 0.0789 @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 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 15 19 2 21 16 20 1 22 16 21 2 23 17 22 1 24 18 20 2 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 30 1 34 28 29 1 35 29 31 1 36 30 32 2 37 31 32 1 38 4 33 1 39 5 34 1 40 6 35 1 41 6 36 1 42 6 37 1 43 7 38 1 44 15 39 1 45 17 40 1 46 18 41 1 47 19 42 1 48 21 43 1 49 23 44 1 50 25 45 1 51 26 46 1 52 30 47 1 53 31 48 1 54 32 49 1 @SUBSTRUCTURE 1 noname 1