@MOLECULE 125444 55 57 1 SMALL USER_CHARGES @ATOM 1 F1 5.6101 -4.6800 -0.1593 F 1 noname -0.1465 2 C1 4.3952 -4.2148 -0.1714 C.2 1 noname 0.0783 3 C2 3.2646 -5.0367 -0.4629 C.2 1 noname 0.0787 4 C3 4.0964 -2.8411 0.1068 C.2 1 noname 0.0228 5 O1 3.4536 -6.3449 -0.7371 O.3 1 noname -0.2346 6 N1 1.9852 -4.5254 -0.4709 N.2 1 noname -0.2146 7 C4 2.7616 -2.3042 0.0993 C.2 1 noname 0.0044 8 C5 3.3957 -7.0942 0.4678 C.3 1 noname 0.0441 9 C6 1.7216 -3.2090 -0.2020 C.2 1 noname 0.0025 10 N2 2.5375 -0.9806 0.3735 N.3 1 noname 0.0154 11 C7 1.5963 0.0322 0.5099 C.2 1 noname 0.0634 12 N3 2.3774 1.1129 0.8258 N.2 1 noname -0.2453 13 C8 0.1543 0.2422 0.4191 C.2 1 noname 0.0133 14 C9 1.9151 2.3752 1.0636 C.2 1 noname 0.0181 15 C10 -0.9258 -0.6451 0.1178 C.2 1 noname 0.0827 16 C11 -0.2997 1.5794 0.6744 C.2 1 noname 0.0038 17 C12 0.5382 2.6540 0.9944 C.2 1 noname -0.0282 18 N4 -2.2307 -0.1967 0.0934 N.2 1 noname -0.2172 19 N5 -0.7186 -1.9556 -0.1551 N.2 1 noname -0.2385 20 C13 0.0111 3.9927 1.2430 C.3 1 noname 0.0310 21 C14 -3.2710 -1.0148 -0.1886 C.2 1 noname 0.0964 22 C15 -1.7367 -2.8104 -0.4432 C.2 1 noname 0.0686 23 N6 -0.0370 4.7386 -0.0134 N.3 1 noname -0.3079 24 C16 -1.3992 3.8852 1.8266 C.3 1 noname -0.0455 25 N7 -3.0032 -2.3209 -0.4548 N.2 1 noname -0.2274 26 N8 -4.5282 -0.5513 -0.2051 N.3 1 noname -0.0771 27 C17 -1.4745 -4.2173 -0.7323 C.3 1 noname 0.0696 28 C18 1.3106 4.8413 -0.5711 C.3 1 noname 0.0017 29 C19 1.2603 5.6220 -1.8860 C.3 1 noname -0.0500 30 C20 2.2187 5.5709 0.4208 C.3 1 noname -0.0500 31 H1 4.9255 -2.1715 0.3355 H 1 noname 0.0672 32 H2 3.4069 -8.1589 0.2345 H 1 noname 0.0535 33 H3 4.2568 -6.8494 1.0896 H 1 noname 0.0535 34 H4 2.4789 -6.8494 1.0041 H 1 noname 0.0535 35 H5 0.6825 -2.8810 -0.2280 H 1 noname 0.0857 36 H6 3.4501 -0.5851 0.5490 H 1 noname 0.1358 37 H7 2.6387 3.1533 1.3064 H 1 noname 0.0843 38 H8 -1.3665 1.7963 0.6210 H 1 noname 0.0635 39 H9 0.6944 4.5064 1.9192 H 1 noname 0.0513 40 H10 -0.8720 5.1235 -0.4315 H 1 noname 0.1230 41 H11 -1.3432 3.8895 2.9152 H 1 noname 0.0250 42 H12 -1.9971 4.7322 1.4902 H 1 noname 0.0250 43 H13 -1.8619 2.9574 1.4902 H 1 noname 0.0250 44 H14 -4.6994 0.4440 -0.2113 H 1 noname 0.1273 45 H15 -5.3046 -1.1973 -0.2113 H 1 noname 0.1273 46 H16 -1.3720 -4.7675 0.2030 H 1 noname 0.0312 47 H17 -2.3028 -4.6304 -1.3079 H 1 noname 0.0312 48 H18 -0.5530 -4.3043 -1.3079 H 1 noname 0.0312 49 H19 1.6644 3.8243 -0.7406 H 1 noname 0.0459 50 H20 1.2283 4.9235 -2.7222 H 1 noname 0.0246 51 H21 0.3690 6.2493 -1.9022 H 1 noname 0.0246 52 H22 2.1477 6.2493 -1.9703 H 1 noname 0.0246 53 H23 1.9151 5.3269 1.4388 H 1 noname 0.0246 54 H24 3.2515 5.2590 0.2651 H 1 noname 0.0246 55 H25 2.1367 6.6466 0.2651 H 1 noname 0.0246 @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 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 28 29 1 32 28 30 1 33 4 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 14 37 1 40 16 38 1 41 20 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 30 55 1 @SUBSTRUCTURE 1 noname 1