@MOLECULE 125425 49 51 1 SMALL USER_CHARGES @ATOM 1 F1 5.6512 -4.6973 0.0471 F 1 noname -0.1465 2 C1 4.4288 -4.2575 -0.0236 C.2 1 noname 0.0783 3 C2 3.3289 -5.1057 -0.3540 C.2 1 noname 0.0787 4 C3 4.0906 -2.8872 0.2247 C.2 1 noname 0.0228 5 O1 3.5559 -6.4128 -0.6037 O.3 1 noname -0.2346 6 N1 2.0409 -4.6210 -0.4239 N.2 1 noname -0.2146 7 C4 2.7469 -2.3780 0.1526 C.2 1 noname 0.0044 8 C5 3.4604 -7.1495 0.6065 C.3 1 noname 0.0441 9 C6 1.7395 -3.3074 -0.1828 C.2 1 noname 0.0025 10 N2 2.4844 -1.0563 0.4007 N.3 1 noname 0.0154 11 C7 1.5180 -0.0616 0.4836 C.2 1 noname 0.0634 12 N3 2.2626 1.0384 0.8201 N.2 1 noname -0.2451 13 C8 0.0774 0.1175 0.3276 C.2 1 noname 0.0136 14 C9 1.7651 2.2935 1.0222 C.2 1 noname 0.0189 15 C10 -0.9704 -0.7952 -0.0096 C.2 1 noname 0.0827 16 C11 -0.4141 1.4479 0.5466 C.2 1 noname 0.0046 17 C12 0.3871 2.5431 0.8897 C.2 1 noname -0.0271 18 N4 -2.2817 -0.3741 -0.0963 N.2 1 noname -0.2171 19 N5 -0.7252 -2.1042 -0.2573 N.2 1 noname -0.2385 20 C13 -0.1771 3.8733 1.0989 C.3 1 noname 0.0369 21 C14 -3.2921 -1.2166 -0.4134 C.2 1 noname 0.0964 22 C15 -1.7123 -2.9829 -0.5791 C.2 1 noname 0.0686 23 N6 -0.1851 4.6039 -0.1674 N.3 1 noname -0.3218 24 C16 0.6719 4.6326 2.1204 C.3 1 noname -0.0430 25 C17 -1.6091 3.7434 1.6218 C.3 1 noname -0.0430 26 N7 -2.9867 -2.5198 -0.6517 N.2 1 noname -0.2274 27 N8 -4.5564 -0.7793 -0.4902 N.3 1 noname -0.0771 28 C18 -1.4095 -4.3872 -0.8394 C.3 1 noname 0.0696 29 H1 4.8952 -2.1981 0.4812 H 1 noname 0.0672 30 H2 3.4779 -8.2165 0.3846 H 1 noname 0.0535 31 H3 4.3022 -6.8987 1.2519 H 1 noname 0.0535 32 H4 2.5277 -6.8987 1.1118 H 1 noname 0.0535 33 H5 0.6961 -3.0012 -0.2579 H 1 noname 0.0857 34 H6 3.3803 -0.6401 0.6109 H 1 noname 0.1358 35 H7 2.4616 3.0891 1.2868 H 1 noname 0.0843 36 H8 -1.4818 1.6421 0.4442 H 1 noname 0.0635 37 H9 -1.0626 4.8563 -0.5993 H 1 noname 0.1192 38 H10 0.6868 4.8563 -0.6103 H 1 noname 0.1192 39 H11 0.3621 4.3555 3.1281 H 1 noname 0.0252 40 H12 1.7225 4.3782 1.9805 H 1 noname 0.0252 41 H13 0.5360 5.7050 1.9805 H 1 noname 0.0252 42 H14 -1.5994 3.7442 2.7118 H 1 noname 0.0252 43 H15 -2.2045 4.5830 1.2631 H 1 noname 0.0252 44 H16 -2.0437 2.8103 1.2631 H 1 noname 0.0252 45 H17 -4.7469 0.2121 -0.5192 H 1 noname 0.1273 46 H18 -5.3188 -1.4412 -0.5192 H 1 noname 0.1273 47 H19 -1.2955 -4.9159 0.1070 H 1 noname 0.0312 48 H20 -2.2234 -4.8347 -1.4098 H 1 noname 0.0312 49 H21 -0.4834 -4.4596 -1.4098 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 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 4 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1