@MOLECULE 57336276 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 -5.9377 10.1755 -3.8773 S 1 noname 0.0458 2 F1 -5.0509 1.4149 -13.5130 F 1 noname -0.1641 3 O1 -5.9576 10.9695 -5.2547 O.2 1 noname -0.1915 4 O2 -5.8530 11.2113 -2.6740 O.2 1 noname -0.1915 5 O3 -7.4589 5.5592 -4.8077 O.2 1 noname -0.2934 6 O4 -2.0230 4.0242 -7.6703 O.3 1 noname -0.2365 7 O5 1.3830 1.8916 -9.4337 O.3 1 noname -0.3380 8 N1 -6.0648 7.3374 -4.1062 N.3 1 noname -0.0649 9 N2 -3.2928 5.7837 -6.9869 N.2 1 noname -0.2123 10 N3 0.5612 1.6668 -10.4229 N.2 1 noname -0.1664 11 C1 -4.4602 9.0582 -3.8298 C.3 1 noname 0.0704 12 C2 -7.4865 9.1781 -3.7184 C.3 1 noname 0.0704 13 C3 -7.2129 7.7235 -3.2993 C.3 1 noname 0.0224 14 C4 -4.7993 7.6157 -3.3790 C.3 1 noname 0.0224 15 C5 -6.3538 6.1377 -4.8895 C.2 1 noname 0.0209 16 C6 -5.3027 5.6423 -5.7698 C.2 1 noname 0.0083 17 C7 -5.3239 4.2413 -5.9082 C.2 1 noname 0.0115 18 C8 -4.2974 6.4602 -6.3738 C.2 1 noname 0.0463 19 C9 -4.2738 3.5825 -6.5768 C.2 1 noname 0.0191 20 C10 -0.6286 2.3721 -8.7396 C.2 1 noname 0.0666 21 C11 -3.2120 4.4058 -7.0746 C.2 1 noname 0.0723 22 C12 -1.7206 2.6290 -7.8014 C.3 1 noname 0.0847 23 C13 -0.7064 1.9716 -10.0778 C.2 1 noname 0.0877 24 C14 0.7038 2.3442 -8.3584 C.2 1 noname 0.1000 25 C15 -1.8350 1.8529 -10.9470 C.2 1 noname -0.0298 26 C16 1.2578 2.7253 -7.0624 C.3 1 noname 0.0614 27 C17 -1.8316 0.8069 -11.9369 C.2 1 noname -0.0096 28 C18 -2.9575 2.7565 -10.8592 C.2 1 noname -0.0096 29 C19 -2.9383 0.6475 -12.8259 C.2 1 noname 0.0016 30 C20 -4.0725 2.6118 -11.7420 C.2 1 noname 0.0016 31 C21 -4.0385 1.5554 -12.7080 C.2 1 noname 0.0375 32 H1 -8.1479 9.6477 -2.9903 H 1 noname 0.0476 33 H2 -7.9554 9.1697 -4.7023 H 1 noname 0.0476 34 H3 -3.9934 9.0309 -4.8144 H 1 noname 0.0476 35 H4 -3.7132 9.4624 -3.1465 H 1 noname 0.0476 36 H5 -8.0684 7.1021 -3.5638 H 1 noname 0.0448 37 H6 -6.9351 7.7325 -2.2453 H 1 noname 0.0448 38 H7 -4.9873 7.6053 -2.3054 H 1 noname 0.0448 39 H8 -3.9960 6.9213 -3.6252 H 1 noname 0.0448 40 H9 -6.1004 3.7030 -5.5240 H 1 noname 0.0632 41 H10 -4.3325 7.4792 -6.3460 H 1 noname 0.0848 42 H11 -4.2695 2.5701 -6.7005 H 1 noname 0.0667 43 H12 -2.6124 2.0929 -8.1262 H 1 noname 0.0625 44 H13 -1.4335 2.3097 -6.7996 H 1 noname 0.0625 45 H14 1.7674 1.8698 -6.6193 H 1 noname 0.0301 46 H15 0.4519 3.0492 -6.4038 H 1 noname 0.0301 47 H16 1.9676 3.5416 -7.1966 H 1 noname 0.0301 48 H17 -1.0334 0.1754 -12.0036 H 1 noname 0.0630 49 H18 -2.9551 3.5023 -10.1634 H 1 noname 0.0630 50 H19 -2.9443 -0.0938 -13.5265 H 1 noname 0.0653 51 H20 -4.8709 3.2441 -11.6852 H 1 noname 0.0653 @BOND 1 1 3 2 2 1 4 2 3 1 11 1 4 1 12 1 5 2 31 1 6 5 15 2 7 6 21 1 8 6 22 1 9 7 10 1 10 7 24 1 11 8 13 1 12 8 14 1 13 8 15 1 14 9 18 1 15 9 21 2 16 10 23 2 17 11 14 1 18 11 34 1 19 11 35 1 20 12 13 1 21 12 32 1 22 12 33 1 23 13 36 1 24 13 37 1 25 14 38 1 26 14 39 1 27 15 16 1 28 16 17 1 29 16 18 2 30 17 19 2 31 17 40 1 32 18 41 1 33 19 21 1 34 19 42 1 35 20 22 1 36 20 23 1 37 20 24 2 38 22 43 1 39 22 44 1 40 23 25 1 41 24 26 1 42 25 27 2 43 25 28 1 44 26 45 1 45 26 46 1 46 26 47 1 47 27 29 1 48 27 48 1 49 28 30 2 50 28 49 1 51 29 31 2 52 29 50 1 53 30 31 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1