@MOLECULE 76968642 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.4312 1.9033 -0.0108 S.3 1 noname -0.0976 2 F1 6.0675 -1.5287 -1.0989 F 1 noname -0.1661 3 F2 5.6657 -2.1079 1.0260 F 1 noname -0.1661 4 F3 4.6559 -3.2057 -0.6436 F 1 noname -0.1661 5 N1 0.2165 -1.1402 -0.4371 N.3 1 noname -0.0073 6 N2 -3.2065 -3.8329 1.2930 N.3 1 noname -0.3090 7 C1 -0.9916 -3.4988 0.3172 C.3 1 noname -0.0178 8 C2 0.1587 -2.4854 0.1611 C.3 1 noname 0.0120 9 C3 -2.1151 -2.8714 1.1449 C.3 1 noname 0.0014 10 C4 1.5266 -0.6061 -0.4085 C.2 1 noname 0.0041 11 C5 -0.4745 -4.7520 1.0264 C.3 1 noname -0.0600 12 C6 -0.9393 -0.3990 -0.7323 C.2 1 noname -0.0055 13 C7 1.7689 0.7563 -0.0790 C.2 1 noname -0.0231 14 C8 -1.0221 0.9788 -0.4025 C.2 1 noname -0.0261 15 C9 2.6954 -1.4361 -0.5320 C.2 1 noname -0.0175 16 C10 -2.1326 -1.0347 -1.1850 C.2 1 noname -0.0515 17 C11 3.9874 -1.0212 -0.1746 C.2 1 noname -0.0073 18 C12 3.0658 1.1932 0.2831 C.2 1 noname -0.0273 19 C13 -4.2801 -3.2334 2.0839 C.3 1 noname -0.0136 20 C14 -3.7184 -4.1963 -0.0273 C.3 1 noname -0.0136 21 C15 -2.2947 1.6057 -0.3395 C.2 1 noname -0.0369 22 C16 4.1616 0.3086 0.2529 C.2 1 noname -0.0425 23 C17 -3.3962 -0.4527 -1.0371 C.2 1 noname -0.0584 24 C18 -3.4715 0.8862 -0.6272 C.2 1 noname -0.0769 25 C19 5.1156 -1.9842 -0.2237 C.3 1 noname 0.4161 26 H1 -1.3733 -3.7697 -0.6672 H 1 noname 0.0326 27 H2 0.7933 -2.5168 1.0468 H 1 noname 0.0442 28 H3 0.8519 -3.0271 -0.4825 H 1 noname 0.0442 29 H4 -2.4835 -1.9786 0.6397 H 1 noname 0.0433 30 H5 -1.7335 -2.6005 2.1293 H 1 noname 0.0433 31 H6 -1.2882 -5.4688 1.1369 H 1 noname 0.0234 32 H7 -0.0928 -4.4811 2.0108 H 1 noname 0.0234 33 H8 0.3259 -5.1990 0.4368 H 1 noname 0.0234 34 H9 2.5823 -2.4174 -0.8056 H 1 noname 0.0646 35 H10 -2.1211 -1.9806 -1.5603 H 1 noname 0.0639 36 H11 3.2303 2.1582 0.5829 H 1 noname 0.0635 37 H12 -5.0938 -3.9502 2.1943 H 1 noname 0.0394 38 H13 -4.6485 -2.3406 1.5787 H 1 noname 0.0394 39 H14 -3.8984 -2.9624 3.0683 H 1 noname 0.0394 40 H15 -4.5321 -4.9131 0.0831 H 1 noname 0.0394 41 H16 -4.0868 -3.3035 -0.5325 H 1 noname 0.0394 42 H17 -2.9180 -4.6432 -0.6169 H 1 noname 0.0394 43 H18 -2.3693 2.5934 -0.0973 H 1 noname 0.0635 44 H19 5.0871 0.6487 0.5218 H 1 noname 0.0629 45 H20 -4.2398 -1.0137 -1.2047 H 1 noname 0.0623 46 H21 -4.3951 1.3291 -0.5906 H 1 noname 0.0623 @BOND 1 1 13 1 2 1 14 1 3 2 25 1 4 3 25 1 5 4 25 1 6 5 8 1 7 5 10 1 8 5 12 1 9 6 9 1 10 6 19 1 11 6 20 1 12 7 8 1 13 7 9 1 14 7 11 1 15 7 26 1 16 8 27 1 17 8 28 1 18 9 29 1 19 9 30 1 20 10 13 2 21 10 15 1 22 11 31 1 23 11 32 1 24 11 33 1 25 12 14 1 26 12 16 2 27 13 18 1 28 14 21 2 29 15 17 2 30 15 34 1 31 16 23 1 32 16 35 1 33 17 22 1 34 17 25 1 35 18 22 2 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 24 1 44 21 43 1 45 22 44 1 46 23 24 2 47 23 45 1 48 24 46 1 @SUBSTRUCTURE 1 noname 1