@MOLECULE 50089299 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 6.5766 1.5193 -2.1482 S 1 noname -0.0820 2 O1 6.5568 0.8125 -3.5723 O.2 1 noname -0.1923 3 O2 8.0547 2.0025 -1.8167 O.2 1 noname -0.1923 4 N1 5.5450 2.8452 -2.1667 N.3 1 noname 0.0977 5 C1 6.0521 0.3974 -0.9402 C.2 1 noname 0.0614 6 C2 6.1277 3.8554 -2.8266 C.2 1 noname 0.0432 7 C3 6.0382 0.7731 0.3980 C.2 1 noname 0.1045 8 C4 5.6447 -0.8797 -1.3079 C.2 1 noname 0.0438 9 C5 5.9724 4.0350 -4.2277 C.2 1 noname 0.0727 10 C6 6.9478 4.8249 -2.1677 C.2 1 noname 0.0043 11 F1 6.4195 1.9684 0.7421 F 1 noname -0.1491 12 C7 5.6168 -0.1284 1.3685 C.2 1 noname 0.0636 13 C8 5.2233 -1.7811 -0.3373 C.2 1 noname 0.0109 14 O3 5.2297 3.1479 -4.9234 O.3 1 noname -0.2394 15 N2 6.5559 5.0855 -4.8960 N.2 1 noname -0.2206 16 C9 7.5802 5.9040 -2.8508 C.2 1 noname -0.0131 17 C10 5.2093 -1.4054 1.0009 C.2 1 noname 0.0640 18 C11 3.8776 3.5810 -4.9508 C.3 1 noname 0.0441 19 C12 7.3456 6.0316 -4.2766 C.2 1 noname 0.0107 20 C13 8.3899 6.7770 -2.0738 C.2 1 noname 0.0437 21 F2 4.8149 -2.2491 1.9093 F 1 noname -0.1601 22 S2 9.3392 6.5630 -0.6079 S.3 1 noname -0.1698 23 C14 8.5536 8.1263 -2.3864 C.2 1 noname 0.0177 24 C15 9.8936 8.2459 -0.5048 C.2 1 noname 0.0807 25 C16 9.3540 8.9499 -1.5936 C.2 1 noname 0.0532 26 N3 10.6847 8.8567 0.4184 N.2 1 noname -0.1889 27 C17 9.6567 10.3421 -1.7637 C.2 1 noname 0.0479 28 C18 10.9832 10.1821 0.3056 C.2 1 noname 0.0622 29 N4 10.4680 10.8668 -0.7674 N.2 1 noname -0.2077 30 C19 9.1802 11.1779 -2.8698 C.2 1 noname -0.0090 31 C20 9.5533 12.5752 -2.9236 C.2 1 noname 0.0018 32 C21 8.3407 10.6446 -3.9200 C.2 1 noname 0.0018 33 C22 9.0825 13.3878 -4.0022 C.2 1 noname 0.0059 34 C23 7.8829 11.4506 -4.9728 C.2 1 noname 0.0059 35 N5 8.2866 12.7666 -4.9390 N.2 1 noname -0.2437 36 H1 4.6215 3.0257 -1.7997 H 1 noname 0.1507 37 H2 5.6556 -1.1742 -2.3573 H 1 noname 0.0641 38 H3 7.0983 4.7371 -1.0917 H 1 noname 0.0648 39 H4 5.6058 0.1662 2.4179 H 1 noname 0.0684 40 H5 4.9038 -2.7825 -0.6256 H 1 noname 0.0653 41 H6 3.5128 3.6979 -3.9303 H 1 noname 0.0535 42 H7 3.8126 4.5364 -5.4715 H 1 noname 0.0535 43 H8 3.2696 2.8412 -5.4715 H 1 noname 0.0535 44 H9 7.7620 6.8371 -4.8816 H 1 noname 0.0847 45 H10 8.0506 8.5416 -3.2597 H 1 noname 0.0645 46 H11 11.6113 10.6765 1.0467 H 1 noname 0.1062 47 H12 10.1873 13.0146 -2.1535 H 1 noname 0.0645 48 H13 8.0419 9.5964 -3.9180 H 1 noname 0.0645 49 H14 9.3224 14.4459 -4.1070 H 1 noname 0.0839 50 H15 7.2473 11.0742 -5.7744 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 1 24 20 23 2 25 22 24 1 26 23 25 1 27 24 26 1 28 24 25 2 29 25 27 1 30 26 28 2 31 27 29 2 32 27 30 1 33 28 29 1 34 30 31 2 35 30 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 4 36 1 41 8 37 1 42 10 38 1 43 12 39 1 44 13 40 1 45 18 41 1 46 18 42 1 47 18 43 1 48 19 44 1 49 23 45 1 50 28 46 1 51 31 47 1 52 32 48 1 53 33 49 1 54 34 50 1 @SUBSTRUCTURE 1 noname 1