@MOLECULE 57404059 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 -8.5578 -4.8798 -6.9863 F 1 noname -0.2509 2 O1 1.1991 -2.3551 -2.1612 O.2 1 noname -0.2937 3 N1 -0.6067 -0.9862 -1.4223 N.3 1 noname -0.0719 4 N2 -2.8166 -4.5291 -2.5439 N.3 1 noname -0.0343 5 C1 0.3320 -0.1755 -0.6231 C.3 1 noname 0.0265 6 C2 0.4303 2.1562 0.4687 C.3 1 noname -0.0391 7 C3 1.5066 0.1375 1.6597 C.3 1 noname -0.0391 8 C4 2.5787 1.0975 -0.4864 C.3 1 noname -0.0391 9 C5 1.6935 0.1628 -1.3527 C.3 1 noname -0.0315 10 C6 0.6220 -0.8121 0.7915 C.3 1 noname -0.0315 11 C7 -0.4277 1.1700 -0.3869 C.3 1 noname -0.0315 12 C8 2.8473 0.4146 0.8975 C.3 1 noname -0.0474 13 C9 0.7369 1.4885 1.8527 C.3 1 noname -0.0474 14 C10 1.7878 2.4303 -0.2661 C.3 1 noname -0.0474 15 C11 -0.0278 -2.2332 -1.9553 C.2 1 noname 0.0220 16 C12 -0.9667 -3.3187 -2.2296 C.2 1 noname 0.0069 17 C13 -0.5702 -4.6043 -2.5393 C.2 1 noname -0.0116 18 C14 -2.3671 -3.3127 -2.1666 C.2 1 noname -0.0605 19 C15 -1.7593 -5.3180 -2.7993 C.2 1 noname -0.0729 20 C16 0.7187 -5.2218 -2.5530 C.2 1 noname -0.0336 21 C17 -4.1704 -4.9083 -2.6520 C.3 1 noname -0.0538 22 C18 -1.7362 -6.6971 -3.1427 C.2 1 noname -0.0415 23 C19 -4.6709 -4.6143 -4.0676 C.3 1 noname -0.0369 24 C20 0.7456 -6.6043 -2.8741 C.2 1 noname -0.0531 25 C21 -0.4545 -7.3258 -3.1468 C.2 1 noname -0.0508 26 C22 -6.1399 -5.0257 -4.1849 C.3 1 noname -0.0493 27 C23 -6.6404 -4.7318 -5.6005 C.3 1 noname -0.0245 28 C24 -8.1093 -5.1432 -5.7178 C.3 1 noname 0.0895 29 H1 1.7099 -0.3236 2.6271 H 1 noname 0.0303 30 H2 3.5158 1.2813 -1.0097 H 1 noname 0.0303 31 H3 -0.1211 3.0851 0.6048 H 1 noname 0.0303 32 H4 -0.3207 -1.0008 1.3052 H 1 noname 0.0288 33 H5 1.1493 -1.7559 0.6531 H 1 noname 0.0288 34 H6 -1.3696 0.9705 0.1241 H 1 noname 0.0288 35 H7 -0.6406 1.6314 -1.3512 H 1 noname 0.0288 36 H8 1.4839 0.6437 -2.3082 H 1 noname 0.0288 37 H9 2.2329 -0.7682 -1.5268 H 1 noname 0.0288 38 H10 -0.1981 1.3017 2.3810 H 1 noname 0.0272 39 H11 1.3434 2.1672 2.4524 H 1 noname 0.0272 40 H12 1.5909 2.8995 -1.2300 H 1 noname 0.0272 41 H13 2.3870 3.1105 0.3392 H 1 noname 0.0272 42 H14 3.3778 -0.5248 0.7422 H 1 noname 0.0272 43 H15 3.4682 1.0759 1.5020 H 1 noname 0.0272 44 H16 -1.5259 -0.7215 -1.5833 H 1 noname 0.1319 45 H17 -2.9481 -2.5235 -1.8836 H 1 noname 0.0799 46 H18 1.5696 -4.6995 -2.3444 H 1 noname 0.0629 47 H19 -4.7641 -4.3446 -1.9324 H 1 noname 0.0472 48 H20 -4.2666 -5.9744 -2.4467 H 1 noname 0.0472 49 H21 -2.5878 -7.2089 -3.3733 H 1 noname 0.0642 50 H22 -4.5746 -3.5482 -4.2730 H 1 noname 0.0283 51 H23 -4.0772 -5.1780 -4.7873 H 1 noname 0.0283 52 H24 1.6409 -7.0917 -2.9104 H 1 noname 0.0622 53 H25 -0.3948 -8.3232 -3.3515 H 1 noname 0.0623 54 H26 -6.7336 -4.4620 -3.4653 H 1 noname 0.0268 55 H27 -6.2361 -6.0919 -3.9796 H 1 noname 0.0268 56 H28 -6.5441 -3.6656 -5.8059 H 1 noname 0.0293 57 H29 -6.0466 -5.2954 -6.3202 H 1 noname 0.0293 58 H30 -8.7031 -4.5795 -4.9982 H 1 noname 0.0623 59 H31 -8.2056 -6.2093 -5.5125 H 1 noname 0.0623 @BOND 1 1 28 1 2 2 15 2 3 3 5 1 4 3 15 1 5 3 44 1 6 4 18 1 7 4 19 1 8 4 21 1 9 5 9 1 10 5 10 1 11 5 11 1 12 6 11 1 13 6 13 1 14 6 14 1 15 6 31 1 16 7 10 1 17 7 12 1 18 7 13 1 19 7 29 1 20 8 9 1 21 8 12 1 22 8 14 1 23 8 30 1 24 9 36 1 25 9 37 1 26 10 32 1 27 10 33 1 28 11 34 1 29 11 35 1 30 12 42 1 31 12 43 1 32 13 38 1 33 13 39 1 34 14 40 1 35 14 41 1 36 15 16 1 37 16 17 1 38 16 18 2 39 17 19 1 40 17 20 2 41 18 45 1 42 19 22 2 43 20 24 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 22 25 1 49 22 49 1 50 23 26 1 51 23 50 1 52 23 51 1 53 24 25 2 54 24 52 1 55 25 53 1 56 26 27 1 57 26 54 1 58 26 55 1 59 27 28 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 @SUBSTRUCTURE 1 noname 1