@MOLECULE 222638 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 1.5750 0.5082 -1.6892 F 1 noname -0.1577 2 C1 1.3155 0.6572 -0.4231 C.2 1 noname 0.0623 3 C2 0.1523 0.0474 0.1615 C.2 1 noname 0.0296 4 C3 2.1735 1.4223 0.4023 C.2 1 noname 0.0271 5 C4 -0.7220 -0.6722 -0.6776 C.2 1 noname 0.0562 6 C5 -0.1732 0.1686 1.5536 C.2 1 noname -0.0023 7 C6 1.8353 1.5411 1.7713 C.2 1 noname 0.0065 8 N1 -1.8324 -1.2606 -0.1402 N.2 1 noname -0.2165 9 N2 -0.5684 -0.7991 -2.0368 N.2 1 noname -0.2414 10 C7 0.6705 0.9307 2.3806 C.2 1 noname -0.0273 11 N3 2.7669 2.2808 2.4234 N.3 1 noname -0.1216 12 C8 -2.7648 -1.9159 -0.8762 C.2 1 noname 0.0703 13 C9 -1.4421 -1.4655 -2.8492 C.2 1 noname 0.0417 14 C10 3.0954 1.8866 3.7225 C.2 1 noname 0.1201 15 N4 -3.8591 -2.3185 -0.1762 N.3 1 noname -0.0808 16 C11 -2.5936 -2.0559 -2.2797 C.2 1 noname 0.0454 17 O1 2.6448 0.7807 4.0919 O.2 1 noname -0.2544 18 N5 3.8647 2.5774 4.6558 N.3 1 noname -0.1270 19 C12 -3.9468 -3.6717 0.3450 C.3 1 noname 0.0282 20 C13 -4.8123 -1.2899 0.1856 C.3 1 noname 0.0282 21 O2 -3.4909 -2.7231 -3.0361 O.3 1 noname -0.2600 22 C14 3.8902 2.1346 5.9737 C.2 1 noname -0.0201 23 C15 -4.5463 -3.7094 1.7897 C.3 1 noname 0.0599 24 C16 -4.8906 -1.2022 1.7431 C.3 1 noname 0.0599 25 C17 -4.4852 -1.8205 -3.4975 C.3 1 noname 0.0425 26 C18 4.8764 2.7797 6.7737 C.2 1 noname -0.0259 27 C19 3.0119 1.1300 6.5192 C.2 1 noname -0.0259 28 O3 -4.4959 -2.4150 2.4676 O.3 1 noname -0.3786 29 C20 5.0101 2.4090 8.1334 C.2 1 noname -0.0258 30 C21 3.1355 0.7517 7.8644 C.2 1 noname -0.0258 31 C22 4.1470 1.3761 8.6822 C.2 1 noname -0.0191 32 N6 4.2884 0.9524 9.9915 N.3 1 noname -0.1263 33 C23 4.1755 1.9064 11.0977 C.2 1 noname 0.1469 34 C24 4.3898 -0.4869 10.2965 C.3 1 noname 0.0345 35 O4 3.7939 3.0808 10.9038 O.2 1 noname -0.2649 36 C25 4.5510 1.3998 12.5356 C.3 1 noname 0.1208 37 C26 5.1971 -0.8507 11.5734 C.3 1 noname 0.0610 38 O5 4.9891 0.0165 12.7148 O.3 1 noname -0.3707 39 H1 3.0639 1.9034 -0.0023 H 1 noname 0.0670 40 H2 -1.0532 -0.3138 1.9790 H 1 noname 0.0631 41 H3 0.4339 1.0424 3.4387 H 1 noname 0.0639 42 H4 3.1904 3.0772 1.9689 H 1 noname 0.1385 43 H5 -1.2277 -1.5244 -3.9162 H 1 noname 0.0869 44 H6 4.3978 3.3897 4.3802 H 1 noname 0.1385 45 H7 -4.6492 -4.1800 -0.3156 H 1 noname 0.0459 46 H8 -2.9138 -4.0135 0.4088 H 1 noname 0.0459 47 H9 -4.3919 -0.3559 -0.1870 H 1 noname 0.0459 48 H10 -5.7761 -1.6397 -0.1843 H 1 noname 0.0459 49 H11 -5.6094 -3.9293 1.6927 H 1 noname 0.0580 50 H12 -3.9076 -4.3595 2.3877 H 1 noname 0.0580 51 H13 -4.1580 -0.4565 2.0518 H 1 noname 0.0580 52 H14 -5.9425 -1.0703 1.9966 H 1 noname 0.0580 53 H15 -4.9870 -1.3651 -2.6437 H 1 noname 0.0535 54 H16 -4.0178 -1.0428 -4.1016 H 1 noname 0.0535 55 H17 -5.2142 -2.3607 -4.1016 H 1 noname 0.0535 56 H18 5.5219 3.5489 6.3498 H 1 noname 0.0639 57 H19 2.2464 0.6514 5.9083 H 1 noname 0.0639 58 H20 5.7618 2.9084 8.7447 H 1 noname 0.0640 59 H21 2.4631 -0.0077 8.2636 H 1 noname 0.0640 60 H22 3.3616 -0.7971 10.4825 H 1 noname 0.0463 61 H23 4.9409 -0.9039 9.4536 H 1 noname 0.0463 62 H24 5.4239 1.9762 12.8422 H 1 noname 0.0664 63 H25 3.6339 1.4457 13.1228 H 1 noname 0.0664 64 H26 4.8343 -1.8219 11.9100 H 1 noname 0.0580 65 H27 6.2510 -0.7175 11.3290 H 1 noname 0.0580 @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 8 12 1 13 9 13 2 14 11 14 1 15 12 15 1 16 12 16 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 24 28 1 31 26 29 1 32 27 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 1 38 33 35 2 39 33 36 1 40 34 37 1 41 36 38 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 11 42 1 47 13 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 29 58 1 63 30 59 1 64 34 60 1 65 34 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1