@MOLECULE 72942043 53 57 1 SMALL USER_CHARGES @ATOM 1 F1 4.8532 3.9505 -0.6352 F 1 noname -0.1644 2 F2 3.9796 4.7254 -2.5404 F 1 noname -0.1644 3 F3 4.9799 2.7597 -2.5014 F 1 noname -0.1644 4 O1 -5.2260 4.6770 3.7916 O.2 1 noname -0.2711 5 N1 0.8191 2.7837 -0.7031 N.3 1 noname 0.0135 6 N2 1.8733 3.5522 -0.7324 N.2 1 noname -0.2525 7 N3 -3.8483 4.3677 2.0653 N.3 1 noname -0.1412 8 N4 -2.3836 5.8308 4.6467 N.3 1 noname -0.3229 9 C1 -1.7355 -1.2984 -2.6838 C.2 1 noname -0.0261 10 C2 -0.3781 -1.7236 -2.5554 C.2 1 noname -0.0301 11 C3 0.2921 0.5545 -1.9301 C.2 1 noname -0.0264 12 C4 1.1016 1.6302 -1.4341 C.2 1 noname -0.0306 13 C5 -2.7667 -2.1539 -3.1786 C.2 1 noname -0.0292 14 C6 0.6023 -0.8206 -2.0425 C.2 1 noname -0.0245 15 C7 -2.3735 -3.4302 -3.6719 C.2 1 noname -0.0367 16 C8 -1.9897 0.0575 -2.4669 C.2 1 noname -0.0360 17 C9 -0.8973 0.9214 -2.5584 C.2 1 noname -0.0336 18 C10 -0.0368 -3.0084 -3.0324 C.2 1 noname -0.0415 19 C11 2.4288 1.7475 -1.7959 C.2 1 noname 0.0427 20 C12 -1.0214 -3.8192 -3.6187 C.2 1 noname -0.0424 21 C13 -0.3254 3.2305 -0.0099 C.2 1 noname -0.0135 22 C14 2.8833 2.9958 -1.4153 C.2 1 noname 0.0716 23 C15 -4.1345 -1.7808 -3.3014 C.2 1 noname -0.0436 24 C16 -3.3523 -4.2718 -4.2528 C.2 1 noname -0.0469 25 C17 -0.2548 4.2010 1.0401 C.2 1 noname -0.0370 26 C18 -1.6597 2.8483 -0.3578 C.2 1 noname -0.0370 27 C19 -5.0859 -2.6306 -3.8759 C.2 1 noname -0.0562 28 C20 -4.6970 -3.8839 -4.3423 C.2 1 noname -0.0568 29 C21 4.1797 3.6041 -1.7728 C.3 1 noname 0.4346 30 C22 -2.6882 4.1620 1.3789 C.2 1 noname -0.0420 31 C23 -1.4177 4.7206 1.6708 C.2 1 noname -0.0322 32 C24 -2.7925 3.2602 0.3155 C.2 1 noname -0.0322 33 C25 -4.0493 4.5503 3.4098 C.2 1 noname 0.1357 34 C26 -3.0488 4.5326 4.4907 C.3 1 noname 0.0678 35 H1 1.5496 -1.1347 -1.8219 H 1 noname 0.0636 36 H2 -2.9222 0.4573 -2.3347 H 1 noname 0.0629 37 H3 -1.0428 1.8598 -2.9325 H 1 noname 0.0629 38 H4 0.9302 -3.3321 -3.0159 H 1 noname 0.0629 39 H5 2.9402 1.0551 -2.3115 H 1 noname 0.0666 40 H6 -0.7238 -4.7082 -4.0415 H 1 noname 0.0629 41 H7 -4.4924 -0.8798 -2.9981 H 1 noname 0.0629 42 H8 -3.0996 -5.1851 -4.6254 H 1 noname 0.0629 43 H9 0.6634 4.5246 1.3351 H 1 noname 0.0643 44 H10 -1.9245 2.3342 -1.1379 H 1 noname 0.0643 45 H11 -6.0587 -2.3208 -3.9555 H 1 noname 0.0622 46 H12 -5.3939 -4.5099 -4.7483 H 1 noname 0.0622 47 H13 -1.3441 5.5054 2.3475 H 1 noname 0.0640 48 H14 -3.6980 2.8741 -0.0262 H 1 noname 0.0640 49 H15 -4.6753 4.2813 1.5364 H 1 noname 0.1371 50 H16 -3.5316 4.2568 5.4282 H 1 noname 0.0522 51 H17 -2.2544 3.8377 4.2185 H 1 noname 0.0522 52 H18 -1.7000 5.7744 5.4043 H 1 noname 0.1188 53 H19 -3.0795 6.5458 4.8682 H 1 noname 0.1188 @BOND 1 1 29 1 2 2 29 1 3 3 29 1 4 4 33 2 5 5 6 1 6 5 12 1 7 5 21 1 8 6 22 2 9 7 30 1 10 7 33 1 11 7 49 1 12 8 34 1 13 8 52 1 14 8 53 1 15 9 10 2 16 9 13 1 17 9 16 1 18 10 14 1 19 10 18 1 20 11 12 1 21 11 14 2 22 11 17 1 23 12 19 2 24 13 15 1 25 13 23 2 26 14 35 1 27 15 20 1 28 15 24 2 29 16 17 2 30 16 36 1 31 17 37 1 32 18 20 2 33 18 38 1 34 19 22 1 35 19 39 1 36 20 40 1 37 21 25 2 38 21 26 1 39 22 29 1 40 23 27 1 41 23 41 1 42 24 28 1 43 24 42 1 44 25 31 1 45 25 43 1 46 26 32 2 47 26 44 1 48 27 28 2 49 27 45 1 50 28 46 1 51 30 31 2 52 30 32 1 53 31 47 1 54 32 48 1 55 33 34 1 56 34 50 1 57 34 51 1 @SUBSTRUCTURE 1 noname 1