@MOLECULE 50341220 43 47 1 SMALL USER_CHARGES @ATOM 1 F1 4.8492 -4.3389 1.3970 F 1 noname -0.1662 2 C1 4.0575 -3.3736 1.0309 C.2 1 noname 0.0169 3 C2 3.9793 -2.2027 1.8548 C.2 1 noname 0.0021 4 C3 3.3031 -3.5286 -0.1774 C.2 1 noname -0.0020 5 C4 3.0679 -1.1722 1.4794 C.2 1 noname -0.0204 6 C5 4.8113 -2.0690 3.0470 C.3 1 noname 0.0152 7 C6 2.4862 -2.4266 -0.5817 C.2 1 noname -0.0238 8 C7 2.3052 -1.2536 0.2501 C.2 1 noname -0.0226 9 N1 1.4330 -0.1932 -0.0866 N.3 1 noname -0.1162 10 C8 0.0152 -0.2424 -0.0834 C.2 1 noname 0.0145 11 C9 2.0726 1.0177 -0.3677 C.2 1 noname 0.1013 12 C10 -0.8601 -1.3776 0.0125 C.2 1 noname 0.0166 13 C11 -0.6928 1.0126 -0.2664 C.2 1 noname 0.0111 14 O1 3.3200 1.0215 -0.4483 O.2 1 noname -0.2762 15 C12 1.3850 2.2424 -0.5666 C.2 1 noname 0.0510 16 C13 -2.2911 -1.1796 0.0342 C.2 1 noname 0.0435 17 C14 -0.4531 -2.7096 -0.0978 C.2 1 noname -0.0081 18 C15 -2.0870 1.1631 -0.2211 C.2 1 noname 0.0096 19 C16 -0.0195 2.2260 -0.4976 C.2 1 noname 0.0024 20 N2 -2.8221 0.0574 -0.0320 N.2 1 noname -0.2434 21 C17 -3.2691 -2.2117 -0.0136 C.2 1 noname -0.0073 22 C18 -1.3859 -3.7291 -0.4570 C.2 1 noname -0.0318 23 C19 -2.7920 -3.5152 -0.3041 C.2 1 noname -0.0247 24 C20 -0.8507 -4.8252 -1.1834 C.2 1 noname 0.0098 25 C21 -1.2059 -6.1656 -1.2272 C.2 1 noname 0.0275 26 C22 0.1969 -4.7161 -2.1051 C.2 1 noname -0.0747 27 N3 -0.3499 -6.7455 -2.0924 N.2 1 noname -0.2991 28 N4 0.4859 -5.9070 -2.6116 N.3 1 noname -0.0313 29 H1 3.3488 -4.4460 -0.7643 H 1 noname 0.0653 30 H2 2.9528 -0.3126 2.1397 H 1 noname 0.0643 31 H3 5.0722 -3.0591 3.4209 H 1 noname 0.0280 32 H4 5.7213 -1.5241 2.7958 H 1 noname 0.0280 33 H5 4.2616 -1.5241 3.8145 H 1 noname 0.0280 34 H6 1.9882 -2.4821 -1.5497 H 1 noname 0.0640 35 H7 1.9210 3.1701 -0.7670 H 1 noname 0.0675 36 H8 0.5914 -2.9534 0.0964 H 1 noname 0.0636 37 H9 -2.5908 2.1234 -0.3311 H 1 noname 0.0846 38 H10 -0.5840 3.1500 -0.6227 H 1 noname 0.0631 39 H11 -4.3265 -2.0144 0.1627 H 1 noname 0.0645 40 H12 -3.4960 -4.3408 -0.4084 H 1 noname 0.0629 41 H13 -2.0064 -6.6682 -0.6843 H 1 noname 0.0863 42 H14 0.7266 -3.8086 -2.3950 H 1 noname 0.0813 43 H15 1.2130 -6.1348 -3.2745 H 1 noname 0.1747 @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 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 6 33 1 38 7 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 21 39 1 44 23 40 1 45 25 41 1 46 26 42 1 47 28 43 1 @SUBSTRUCTURE 1 noname 1