@MOLECULE 125412 44 47 1 SMALL USER_CHARGES @ATOM 1 F1 5.2743 -0.7439 5.3909 F 1 noname -0.1567 2 C1 4.4956 -0.0714 4.5946 C.2 1 noname 0.0543 3 C2 3.4863 0.7846 5.0872 C.2 1 noname 0.0234 4 C3 4.6141 -0.1579 3.1756 C.2 1 noname 0.0133 5 N1 2.6954 1.5033 4.2160 N.2 1 noname -0.2411 6 C4 3.7762 0.5565 2.2745 C.2 1 noname 0.0188 7 C5 2.7996 1.4366 2.8615 C.2 1 noname -0.0059 8 N2 3.8891 0.3771 0.9318 N.3 1 noname 0.0186 9 C6 3.0867 1.0409 0.0530 C.2 1 noname 0.0680 10 N3 1.7377 0.7988 0.2037 N.2 1 noname -0.2424 11 C7 3.5813 2.1043 -0.7581 C.2 1 noname 0.0164 12 C8 0.8017 1.6563 -0.2859 C.2 1 noname 0.0278 13 C9 4.9690 2.4159 -0.9501 C.2 1 noname 0.0828 14 C10 2.5850 2.9688 -1.2720 C.2 1 noname 0.0136 15 C11 1.1974 2.8168 -1.0093 C.2 1 noname -0.0196 16 N4 5.3501 3.4691 -1.7528 N.2 1 noname -0.2170 17 N5 5.9401 1.6534 -0.3517 N.2 1 noname -0.2384 18 C12 0.2938 3.8475 -1.4355 C.2 1 noname 0.0126 19 C13 6.6638 3.7224 -1.9997 C.2 1 noname 0.0964 20 C14 7.2645 1.8919 -0.5825 C.2 1 noname 0.0687 21 C15 0.4915 4.7985 -2.4459 C.2 1 noname 0.0293 22 C16 -0.9109 4.2209 -0.8337 C.2 1 noname -0.0674 23 N6 7.5998 2.9183 -1.4147 N.2 1 noname -0.2273 24 N7 7.0301 4.7354 -2.7968 N.3 1 noname -0.0771 25 C17 8.2945 1.0694 0.0454 C.3 1 noname 0.0696 26 N8 -0.5082 5.6810 -2.3777 N.2 1 noname -0.2950 27 N9 -1.3261 5.3422 -1.4373 N.3 1 noname -0.0239 28 C18 -2.4939 6.0539 -1.0939 C.3 1 noname -0.0380 29 H1 3.3149 0.8923 6.1582 H 1 noname 0.0870 30 H2 5.3860 -0.8042 2.7577 H 1 noname 0.0671 31 H3 2.1293 2.0617 2.2716 H 1 noname 0.0856 32 H4 4.5852 -0.2640 0.5789 H 1 noname 0.1358 33 H5 -0.2459 1.4178 -0.1020 H 1 noname 0.0846 34 H6 2.9038 3.7971 -1.9048 H 1 noname 0.0638 35 H7 1.3006 4.8448 -3.1748 H 1 noname 0.0863 36 H8 -1.4409 3.7188 -0.0244 H 1 noname 0.0815 37 H9 7.9907 4.8197 -3.0972 H 1 noname 0.1273 38 H10 6.3455 5.4145 -3.0972 H 1 noname 0.1273 39 H11 8.2054 1.1405 1.1295 H 1 noname 0.0312 40 H12 8.1681 0.0314 -0.2622 H 1 noname 0.0312 41 H13 9.2788 1.4222 -0.2622 H 1 noname 0.0312 42 H14 -2.5810 6.1070 -0.0086 H 1 noname 0.0453 43 H15 -2.4385 7.0624 -1.5037 H 1 noname 0.0453 44 H16 -3.3648 5.5424 -1.5037 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 17 1 18 14 15 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 2 24 19 23 2 25 19 24 1 26 20 25 1 27 20 23 1 28 21 26 2 29 22 27 1 30 26 27 1 31 27 28 1 32 3 29 1 33 4 30 1 34 7 31 1 35 8 32 1 36 12 33 1 37 14 34 1 38 21 35 1 39 22 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 44 25 41 1 45 28 42 1 46 28 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1