@MOLECULE 116110 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 1.1503 -4.3676 5.6827 F 1 noname -0.1567 2 C1 0.3626 -3.3469 5.8567 C.2 1 noname 0.0677 3 C2 0.8102 -2.0027 5.7037 C.2 1 noname 0.0466 4 C3 -1.0033 -3.4931 6.2123 C.2 1 noname 0.0321 5 C4 2.1829 -1.9022 5.1946 C.2 1 noname 0.0338 6 C5 -0.0114 -0.8493 5.9425 C.2 1 noname 0.0038 7 C6 -1.8968 -2.3666 6.4179 C.2 1 noname 0.0000 8 O1 2.8113 -2.9508 4.9335 O.2 1 noname -0.2909 9 N1 2.8449 -0.5964 4.9812 N.3 1 noname -0.0588 10 C7 -1.3652 -1.0455 6.2909 C.2 1 noname -0.0216 11 C8 -3.3005 -2.5117 6.7665 C.2 1 noname 0.0476 12 C9 4.2050 -0.4952 5.5460 C.3 1 noname 0.0625 13 C10 2.2679 0.6095 4.2951 C.3 1 noname 0.0228 14 N2 -4.0688 -1.3579 6.9013 N.2 1 noname -0.2222 15 C11 -3.9680 -3.7623 6.9977 C.2 1 noname 0.0406 16 C12 4.1067 0.6245 6.4987 C.2 1 noname -0.0341 17 C13 2.2256 1.7954 5.3187 C.3 1 noname 0.0306 18 C14 -5.3868 -1.3650 7.2415 C.2 1 noname 0.0454 19 C15 -3.4176 -4.9358 6.9162 C.1 1 noname -0.0101 20 C16 -5.3324 -3.7492 7.3501 C.2 1 noname 0.0370 21 N3 4.8132 0.7476 7.6247 N.2 1 noname -0.2327 22 N4 3.2101 1.6334 6.3727 N.3 1 noname -0.0367 23 N5 -5.9898 -2.5643 7.4606 N.2 1 noname -0.2309 24 C17 -2.7707 -5.9317 6.8034 C.1 1 noname -0.0267 25 C18 -6.0376 -5.0038 7.5957 C.3 1 noname 0.0467 26 C19 4.3631 1.8576 8.2303 C.2 1 noname 0.0111 27 C20 3.3533 2.4226 7.4473 C.2 1 noname -0.0688 28 C21 -2.0407 -7.0093 6.6766 C.2 1 noname -0.0248 29 C22 -7.2018 -5.1356 6.6117 C.3 1 noname -0.0597 30 C23 -0.7824 -7.1288 7.3418 C.2 1 noname 0.0133 31 C24 -2.5666 -8.0847 5.8990 C.2 1 noname -0.0238 32 N6 -0.1355 -8.3347 7.1822 N.2 1 noname -0.2615 33 C25 -1.8713 -9.3126 5.7589 C.2 1 noname -0.0298 34 C26 -0.6195 -9.3987 6.4393 C.2 1 noname 0.0187 35 N7 0.0989 -10.5270 6.3581 N.3 1 noname -0.1109 36 C27 0.2834 -11.0607 7.6500 C.3 1 noname -0.0014 37 C28 1.1037 -12.3489 7.5572 C.3 1 noname -0.0522 38 H1 -1.3802 -4.5088 6.3321 H 1 noname 0.0660 39 H2 0.3873 0.1618 5.8603 H 1 noname 0.0631 40 H3 -2.0005 -0.1764 6.4620 H 1 noname 0.0629 41 H4 4.4021 -1.4039 6.1148 H 1 noname 0.0516 42 H5 4.8811 -0.1963 4.7449 H 1 noname 0.0516 43 H6 2.9716 0.8776 3.5071 H 1 noname 0.0452 44 H7 1.2389 0.3534 4.0429 H 1 noname 0.0452 45 H8 2.5284 2.6993 4.7900 H 1 noname 0.0486 46 H9 1.2625 1.7586 5.8277 H 1 noname 0.0486 47 H10 -5.9453 -0.4337 7.3359 H 1 noname 0.1061 48 H11 -5.3250 -5.7973 7.3708 H 1 noname 0.0329 49 H12 -6.4607 -4.9189 8.5967 H 1 noname 0.0329 50 H13 4.7459 2.2305 9.1803 H 1 noname 0.0853 51 H14 2.7752 3.3260 7.6419 H 1 noname 0.0808 52 H15 -8.1350 -5.2413 7.1649 H 1 noname 0.0234 53 H16 -7.2499 -4.2454 5.9845 H 1 noname 0.0234 54 H17 -7.0497 -6.0141 5.9845 H 1 noname 0.0234 55 H18 -0.3364 -6.3365 7.9431 H 1 noname 0.0853 56 H19 -3.5269 -7.9647 5.3976 H 1 noname 0.0637 57 H20 -2.2724 -10.1357 5.1674 H 1 noname 0.0656 58 H21 0.4383 -10.9049 5.4851 H 1 noname 0.1296 59 H22 0.8751 -10.3191 8.1868 H 1 noname 0.0429 60 H23 -0.7158 -11.3187 8.0010 H 1 noname 0.0429 61 H24 1.3319 -12.7074 8.5610 H 1 noname 0.0243 62 H25 0.5310 -13.1066 7.0223 H 1 noname 0.0243 63 H26 2.0325 -12.1506 7.0223 H 1 noname 0.0243 @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 2 22 16 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 2 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 33 57 1 62 35 58 1 63 36 59 1 64 36 60 1 65 37 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1