@MOLECULE 50364369 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 1.9863 0.7314 5.0598 F 1 noname -0.1597 2 C1 0.8088 1.2812 4.9969 C.2 1 noname 0.0387 3 C2 0.2232 1.5302 3.7612 C.2 1 noname 0.0177 4 C3 0.1365 1.6196 6.1655 C.2 1 noname 0.0408 5 N1 0.8713 1.2039 2.6346 N.3 1 noname 0.0214 6 C4 -1.0348 2.1175 3.6940 C.2 1 noname -0.0231 7 C5 -1.1215 2.2070 6.0983 C.2 1 noname 0.0150 8 C6 0.1199 1.5341 1.5754 C.2 1 noname -0.0041 9 C7 -1.7072 2.4559 4.8625 C.2 1 noname -0.0117 10 F2 -1.7508 2.5237 7.1920 F 1 noname -0.1671 11 N2 -0.2922 2.7831 1.2988 N.2 1 noname -0.2223 12 N3 -0.3196 0.6540 0.6500 N.3 1 noname 0.0093 13 C8 -1.0042 2.7212 0.1697 C.2 1 noname 0.0470 14 C9 -0.9901 1.4024 -0.2476 C.2 1 noname 0.0612 15 C10 -0.1261 -0.7682 0.7099 C.3 1 noname -0.0305 16 C11 -1.6862 3.7000 -0.5789 C.2 1 noname 0.0507 17 N4 -1.5954 1.0423 -1.3931 N.2 1 noname -0.2216 18 C12 -1.2669 -1.4868 1.4341 C.3 1 noname -0.0340 19 C13 -0.0317 -1.5458 -0.6149 C.3 1 noname -0.0340 20 N5 -2.3049 3.2705 -1.7026 N.2 1 noname -0.2457 21 C14 -2.2702 1.9693 -2.1261 C.2 1 noname 0.0574 22 C15 -0.9614 -2.9604 1.1689 C.3 1 noname -0.0514 23 C16 -0.4020 -2.9942 -0.2562 C.3 1 noname -0.0514 24 C17 -3.0037 1.5565 -3.3190 C.3 1 noname 0.0832 25 C18 -2.1948 1.9052 -4.6053 C.3 1 noname -0.0195 26 C19 -3.5342 0.0912 -3.1732 C.3 1 noname -0.0195 27 C20 -2.2690 0.7921 -5.7145 C.3 1 noname 0.0474 28 C21 -2.5605 -0.9312 -3.8410 C.3 1 noname 0.0474 29 O1 -2.1793 -0.5791 -5.2080 O.3 1 noname -0.3812 30 H1 0.5957 1.4244 7.1345 H 1 noname 0.0684 31 H2 1.7849 0.7755 2.5907 H 1 noname 0.1371 32 H3 -1.4941 2.3128 2.7249 H 1 noname 0.0641 33 H4 -2.6937 2.9165 4.8098 H 1 noname 0.0653 34 H5 0.8346 -0.7109 1.2216 H 1 noname 0.0510 35 H6 -1.7335 4.7523 -0.2988 H 1 noname 0.0864 36 H7 -1.1594 -1.3048 2.5035 H 1 noname 0.0285 37 H8 -2.2006 -1.2375 0.9301 H 1 noname 0.0285 38 H9 -0.8045 -1.1617 -1.2808 H 1 noname 0.0285 39 H10 1.0117 -1.5391 -0.9299 H 1 noname 0.0285 40 H11 -0.1630 -3.2611 1.8473 H 1 noname 0.0267 41 H12 -1.9082 -3.5006 1.1680 H 1 noname 0.0267 42 H13 -1.2142 -3.2975 -0.9169 H 1 noname 0.0267 43 H14 0.5224 -3.5710 -0.2287 H 1 noname 0.0267 44 H15 -3.8979 2.1781 -3.3651 H 1 noname 0.0386 45 H16 -2.6778 2.7859 -5.0286 H 1 noname 0.0297 46 H17 -1.1511 1.9525 -4.2944 H 1 noname 0.0297 47 H18 -3.5313 -0.1333 -2.1066 H 1 noname 0.0297 48 H19 -4.4652 0.0426 -3.7379 H 1 noname 0.0297 49 H20 -3.2625 0.8498 -6.1592 H 1 noname 0.0566 50 H21 -1.3841 0.9055 -6.3408 H 1 noname 0.0566 51 H22 -1.6270 -0.8980 -3.2791 H 1 noname 0.0566 52 H23 -3.1030 -1.8712 -3.9414 H 1 noname 0.0566 @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 8 11 2 12 8 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 14 2 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 2 22 17 21 2 23 18 22 1 24 19 23 1 25 20 21 1 26 21 24 1 27 22 23 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 4 30 1 35 5 31 1 36 6 32 1 37 9 33 1 38 15 34 1 39 16 35 1 40 18 36 1 41 18 37 1 42 19 38 1 43 19 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1