@MOLECULE 116031 72 76 1 SMALL USER_CHARGES @ATOM 1 F1 -3.1615 0.8498 0.0561 F 1 noname -0.1568 2 C1 -2.2769 1.1406 -0.8524 C.2 1 noname 0.0676 3 C2 -2.0294 2.4912 -1.2461 C.2 1 noname 0.0465 4 C3 -1.5180 0.1324 -1.4933 C.2 1 noname 0.0321 5 C4 -2.7029 3.5879 -0.5570 C.2 1 noname 0.0324 6 C5 -1.1063 2.8955 -2.2514 C.2 1 noname 0.0037 7 C6 -0.5470 0.5019 -2.4992 C.2 1 noname -0.0001 8 O1 -3.6773 4.1860 -1.0622 O.2 1 noname -0.2913 9 N1 -2.1610 3.9554 0.7877 N.3 1 noname -0.0633 10 C7 -0.3601 1.8752 -2.8804 C.2 1 noname -0.0216 11 C8 0.2697 -0.4998 -3.1491 C.2 1 noname 0.0476 12 C9 -2.8020 5.2265 1.2227 C.3 1 noname 0.0190 13 C10 -0.6700 3.8614 1.0373 C.3 1 noname 0.0190 14 N2 1.5165 -0.0621 -3.5813 N.2 1 noname -0.2222 15 C11 -0.0838 -1.8765 -3.4000 C.2 1 noname 0.0406 16 C12 -2.1165 6.4797 0.6139 C.3 1 noname 0.0119 17 C13 0.1349 5.1900 0.9000 C.3 1 noname 0.0119 18 C14 2.3884 -0.8552 -4.2573 C.2 1 noname 0.0454 19 C15 -1.1926 -2.4992 -3.0579 C.1 1 noname -0.0101 20 C16 0.8432 -2.6839 -4.1139 C.2 1 noname 0.0370 21 N3 -0.6364 6.3656 0.3651 N.3 1 noname -0.2975 22 N4 2.0282 -2.1466 -4.5178 N.2 1 noname -0.2309 23 C17 -2.1898 -3.0940 -2.7587 C.1 1 noname -0.0268 24 C18 0.5277 -4.0779 -4.4119 C.3 1 noname 0.0467 25 C19 0.1302 7.6323 0.5636 C.3 1 noname 0.0141 26 C20 -3.2646 -3.7620 -2.4455 C.2 1 noname -0.0250 27 C21 1.5788 -4.9868 -3.7716 C.3 1 noname -0.0597 28 C22 -0.1735 8.7324 -0.5047 C.3 1 noname -0.0138 29 C23 0.1878 8.2030 2.0241 C.3 1 noname -0.0138 30 C24 -4.4499 -3.0588 -2.0870 C.2 1 noname 0.0133 31 C25 -3.3071 -5.1860 -2.4440 C.2 1 noname -0.0239 32 C26 0.7382 9.9768 -0.2750 C.3 1 noname 0.0482 33 C27 1.1336 9.4375 2.0566 C.3 1 noname 0.0482 34 N5 -5.5773 -3.7859 -1.7535 N.2 1 noname -0.2618 35 C28 -4.4788 -5.9303 -2.0973 C.2 1 noname -0.0301 36 O2 0.6951 10.4404 1.1037 O.3 1 noname -0.3811 37 C29 -5.6298 -5.1602 -1.7462 C.2 1 noname 0.0185 38 N6 -6.7680 -5.7810 -1.4076 N.3 1 noname -0.1129 39 C30 -7.1295 -5.4166 -0.0944 C.3 1 noname -0.0101 40 H1 -1.6784 -0.9098 -1.2173 H 1 noname 0.0660 41 H2 -0.9764 3.9419 -2.5277 H 1 noname 0.0631 42 H3 0.3563 2.1463 -3.6559 H 1 noname 0.0629 43 H4 -3.8138 5.1915 0.8187 H 1 noname 0.0449 44 H5 -2.6469 5.2730 2.3006 H 1 noname 0.0449 45 H6 -0.5819 3.5651 2.0826 H 1 noname 0.0449 46 H7 -0.2981 3.2040 0.2514 H 1 noname 0.0449 47 H8 -2.5548 6.6110 -0.3754 H 1 noname 0.0444 48 H9 -2.2123 7.2673 1.3613 H 1 noname 0.0444 49 H10 0.4159 5.4805 1.9123 H 1 noname 0.0444 50 H11 0.9061 5.0018 0.1531 H 1 noname 0.0444 51 H12 3.3529 -0.4651 -4.5825 H 1 noname 0.1061 52 H13 -0.4250 -4.2808 -3.9228 H 1 noname 0.0329 53 H14 0.6181 -4.1811 -5.4933 H 1 noname 0.0329 54 H15 1.1270 7.2345 0.3729 H 1 noname 0.0468 55 H16 1.5031 -4.9213 -2.6862 H 1 noname 0.0234 56 H17 1.4090 -6.0165 -4.0861 H 1 noname 0.0234 57 H18 2.5732 -4.6701 -4.0861 H 1 noname 0.0234 58 H19 0.1084 8.3150 -1.4714 H 1 noname 0.0306 59 H20 -1.1980 9.0616 -0.3311 H 1 noname 0.0306 60 H21 -0.8111 8.5681 2.2626 H 1 noname 0.0306 61 H22 0.6514 7.4376 2.6466 H 1 noname 0.0306 62 H23 -4.4940 -1.9699 -2.0679 H 1 noname 0.0853 63 H24 -2.4038 -5.7299 -2.7201 H 1 noname 0.0637 64 H25 1.7693 9.6606 -0.4327 H 1 noname 0.0566 65 H26 0.3244 10.7980 -0.8603 H 1 noname 0.0566 66 H27 1.0335 9.9072 3.0351 H 1 noname 0.0566 67 H28 2.1134 9.1150 1.7046 H 1 noname 0.0566 68 H29 -4.4936 -7.0202 -2.1005 H 1 noname 0.0656 69 H30 -7.2619 -6.4074 -2.0273 H 1 noname 0.1292 70 H31 -7.2931 -6.3154 0.5001 H 1 noname 0.0396 71 H32 -6.3293 -4.8263 0.3521 H 1 noname 0.0396 72 H33 -8.0454 -4.8263 -0.1202 H 1 noname 0.0396 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 38 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1