@MOLECULE 50039955 42 44 1 SMALL USER_CHARGES @ATOM 1 F1 5.6377 -4.7421 0.0489 F 1 noname -0.1465 2 C1 4.4211 -4.2864 -0.0217 C.2 1 noname 0.0783 3 C2 3.3097 -5.1211 -0.3483 C.2 1 noname 0.0787 4 C3 4.1012 -2.9111 0.2228 C.2 1 noname 0.0228 5 O1 3.5193 -6.4318 -0.5943 O.3 1 noname -0.2346 6 N1 2.0282 -4.6198 -0.4182 N.2 1 noname -0.2146 7 C4 2.7642 -2.3845 0.1506 C.2 1 noname 0.0044 8 C5 3.4155 -7.1635 0.6183 C.3 1 noname 0.0441 9 C6 1.7443 -3.3016 -0.1807 C.2 1 noname 0.0025 10 N2 2.5194 -1.0587 0.3950 N.3 1 noname 0.0154 11 C7 1.5662 -0.0511 0.4759 C.2 1 noname 0.0635 12 N3 2.3256 1.0400 0.8082 N.2 1 noname -0.2446 13 C8 0.1279 0.1465 0.3210 C.2 1 noname 0.0141 14 C9 1.8448 2.3022 1.0070 C.2 1 noname 0.0205 15 C10 -0.9322 -0.7535 -0.0122 C.2 1 noname 0.0827 16 C11 -0.3458 1.4838 0.5365 C.2 1 noname 0.0062 17 C12 0.4702 2.5694 0.8754 C.2 1 noname -0.0247 18 N4 -2.2379 -0.3154 -0.0987 N.2 1 noname -0.2171 19 N5 -0.7045 -2.0663 -0.2562 N.2 1 noname -0.2385 20 C13 -0.0764 3.9075 1.0811 C.3 1 noname 0.0698 21 C14 -3.2597 -1.1456 -0.4121 C.2 1 noname 0.0964 22 C15 -1.7034 -2.9330 -0.5741 C.2 1 noname 0.0686 23 O2 -0.7144 4.3464 -0.1092 O.3 1 noname -0.3915 24 N6 -2.9717 -2.4534 -0.6468 N.2 1 noname -0.2274 25 N7 -4.5182 -0.6919 -0.4888 N.3 1 noname -0.0771 26 C16 -1.4193 -4.3419 -0.8305 C.3 1 noname 0.0696 27 H1 4.9151 -2.2318 0.4762 H 1 noname 0.0672 28 H2 3.4341 -8.2315 0.4009 H 1 noname 0.0535 29 H3 4.2531 -6.9103 1.2682 H 1 noname 0.0535 30 H4 2.4796 -6.9103 1.1164 H 1 noname 0.0535 31 H5 0.7049 -2.9819 -0.2556 H 1 noname 0.0857 32 H6 3.4210 -0.6537 0.6029 H 1 noname 0.1358 33 H7 2.5521 3.0893 1.2685 H 1 noname 0.0843 34 H8 -1.4109 1.6917 0.4347 H 1 noname 0.0635 35 H9 -0.8592 3.8247 1.8351 H 1 noname 0.0615 36 H10 0.7664 4.5798 1.2421 H 1 noname 0.0615 37 H11 -0.9903 3.5845 -0.6239 H 1 noname 0.2105 38 H12 -4.6959 0.3019 -0.5177 H 1 noname 0.1273 39 H13 -5.2891 -1.3439 -0.5177 H 1 noname 0.1273 40 H14 -1.3130 -4.8695 0.1173 H 1 noname 0.0312 41 H15 -2.2389 -4.7800 -1.4002 H 1 noname 0.0312 42 H16 -0.4941 -4.4282 -1.4002 H 1 noname 0.0312 @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 21 24 2 26 21 25 1 27 22 26 1 28 22 24 1 29 4 27 1 30 8 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 14 33 1 36 16 34 1 37 20 35 1 38 20 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 @SUBSTRUCTURE 1 noname 1