@MOLECULE 50300093 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 5.9630 4.3373 4.0633 F 1 noname -0.1691 2 C1 5.0831 5.1076 3.3477 C.3 1 noname 0.4059 3 F2 4.9946 6.3507 3.9191 F 1 noname -0.1691 4 F3 5.5273 5.2288 2.0564 F 1 noname -0.1691 5 C2 3.7041 4.4448 3.3526 C.3 1 noname 0.0427 6 N1 2.7992 5.2370 2.6167 N.3 1 noname 0.0499 7 N2 2.0553 6.1974 3.0945 N.2 1 noname -0.2868 8 C3 2.5507 5.1364 1.3000 C.2 1 noname 0.1134 9 C4 1.2446 6.7269 2.1572 C.2 1 noname 0.0339 10 N3 3.2136 4.4723 0.3041 N.2 1 noname -0.2419 11 C5 1.5045 5.9822 1.0097 C.2 1 noname -0.0157 12 C6 2.8219 4.5702 -1.0072 C.2 1 noname 0.0748 13 C7 0.9959 5.9919 -0.3074 C.2 1 noname 0.0580 14 N4 1.7095 5.3086 -1.2713 N.2 1 noname -0.2575 15 C8 3.5316 3.9414 -2.0236 C.2 1 noname -0.0184 16 N5 -0.1047 6.6926 -0.6860 N.3 1 noname -0.0844 17 C9 3.1090 4.0599 -3.3425 C.2 1 noname -0.0118 18 C10 4.6640 3.1943 -1.7211 C.2 1 noname -0.0118 19 C11 -1.4452 6.4160 -0.2668 C.3 1 noname 0.0419 20 C12 -0.1088 7.7179 -1.6826 C.3 1 noname 0.0314 21 C13 3.8187 3.4311 -4.3589 C.2 1 noname -0.0222 22 C14 5.3737 2.5655 -2.7375 C.2 1 noname -0.0222 23 C15 -2.0309 7.5389 0.6096 C.3 1 noname 0.0632 24 C16 -2.2355 6.6151 -1.5463 C.3 1 noname -0.0071 25 C17 -1.6313 8.0119 -1.6112 C.3 1 noname 0.0724 26 C18 4.9511 2.6839 -4.0564 C.2 1 noname -0.0033 27 O1 -2.0314 8.6170 -0.3551 O.3 1 noname -0.3750 28 N6 5.6353 2.0778 -5.0362 N.3 1 noname -0.1344 29 C19 4.9989 1.6625 -6.1399 C.2 1 noname 0.0375 30 O2 5.6371 1.0970 -7.0540 O.2 1 noname -0.2749 31 N7 3.6784 1.8533 -6.2638 N.3 1 noname -0.0607 32 C20 3.0088 1.4163 -7.4252 C.3 1 noname -0.0076 33 H1 3.7768 3.5053 2.8046 H 1 noname 0.0585 34 H2 3.3276 4.4514 4.3755 H 1 noname 0.0585 35 H3 0.5490 7.5549 2.2938 H 1 noname 0.0865 36 H4 2.2210 4.6458 -3.5797 H 1 noname 0.0630 37 H5 4.9955 3.1014 -0.6869 H 1 noname 0.0630 38 H6 -1.4238 5.4469 0.2316 H 1 noname 0.0496 39 H7 0.4626 8.5668 -1.3072 H 1 noname 0.0462 40 H8 0.1493 7.2685 -2.6415 H 1 noname 0.0462 41 H9 3.4872 3.5240 -5.3931 H 1 noname 0.0639 42 H10 6.2617 1.9796 -2.5003 H 1 noname 0.0639 43 H11 -3.0670 7.3086 0.8579 H 1 noname 0.0583 44 H12 -1.3249 7.7944 1.3998 H 1 noname 0.0583 45 H13 -1.8547 5.9816 -2.3474 H 1 noname 0.0310 46 H14 -3.3061 6.6560 -1.3460 H 1 noname 0.0310 47 H15 -1.9569 8.6941 -2.3965 H 1 noname 0.0617 48 H16 6.6306 1.9339 -4.9429 H 1 noname 0.1384 49 H17 3.2007 2.3141 -5.5025 H 1 noname 0.1320 50 H18 2.9953 0.3267 -7.4485 H 1 noname 0.0397 51 H19 1.9857 1.7923 -7.4179 H 1 noname 0.0397 52 H20 3.5277 1.7923 -8.3069 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 19 16 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 25 20 1 27 21 26 2 28 22 26 1 29 23 27 1 30 24 25 1 31 25 27 1 32 26 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 5 33 1 38 5 34 1 39 9 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 20 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 28 48 1 53 31 49 1 54 32 50 1 55 32 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1