@MOLECULE 125398 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 -6.3252 0.0845 -8.2352 S 1 noname -0.0613 2 O1 -5.4318 -1.0663 -8.8721 O.2 1 noname -0.1932 3 O2 -5.5394 0.7590 -7.0286 O.2 1 noname -0.1932 4 N1 -7.8087 -0.5924 -7.6515 N.3 1 noname 0.0110 5 C1 -6.6842 1.3274 -9.4868 C.3 1 noname 0.0604 6 C2 -7.5080 -1.6161 -6.5766 C.3 1 noname 0.0290 7 C3 -8.7788 0.5104 -7.3563 C.3 1 noname 0.0290 8 C4 -7.8930 -1.1682 -5.1165 C.3 1 noname 0.0128 9 C5 -9.8312 0.0210 -6.3290 C.3 1 noname 0.0128 10 N2 -9.1851 -0.4218 -5.0515 N.3 1 noname -0.2963 11 C6 -9.1317 0.6190 -4.0056 C.3 1 noname 0.0251 12 C7 -10.4611 1.1657 -3.6699 C.2 1 noname -0.0297 13 C8 -11.2467 0.5311 -2.6899 C.2 1 noname 0.0173 14 C9 -11.0156 2.1994 -4.4546 C.2 1 noname 0.0030 15 N3 -12.5487 0.9188 -2.5504 N.2 1 noname -0.2459 16 C10 -12.3857 2.5440 -4.3636 C.2 1 noname 0.0127 17 C11 -13.1400 1.8735 -3.3321 C.2 1 noname 0.0632 18 C12 -12.8403 3.4288 -5.3771 C.2 1 noname 0.0827 19 N4 -14.4553 2.0569 -2.9770 N.3 1 noname 0.0101 20 N5 -12.1836 4.6196 -5.6162 N.2 1 noname -0.2172 21 N6 -13.8875 3.0630 -6.1852 N.2 1 noname -0.2386 22 C13 -15.3241 2.9755 -3.4442 C.2 1 noname -0.0109 23 C14 -12.5746 5.4321 -6.6277 C.2 1 noname 0.0964 24 C15 -14.2849 3.8687 -7.2041 C.2 1 noname 0.0686 25 C16 -15.0554 4.3600 -3.2251 C.2 1 noname -0.0008 26 C17 -16.3806 2.5116 -4.2903 C.2 1 noname -0.0355 27 N7 -13.6280 5.0492 -7.4114 N.2 1 noname -0.2274 28 N8 -11.9404 6.5902 -6.8560 N.3 1 noname -0.0771 29 C18 -15.3976 3.4792 -8.0653 C.3 1 noname 0.0696 30 C19 -15.7291 5.2687 -4.0711 C.2 1 noname 0.0256 31 C20 -17.0973 3.4180 -5.1212 C.2 1 noname -0.0110 32 N9 -15.4394 6.5978 -4.1155 N.2 1 noname -0.2294 33 C21 -16.6667 4.7603 -5.0144 C.2 1 noname 0.0305 34 C22 -16.0004 7.3523 -5.0970 C.2 1 noname 0.0714 35 S2 -16.9842 6.1885 -5.9940 S.3 1 noname -0.1743 36 H1 -6.9551 2.2647 -9.0008 H 1 noname 0.0440 37 H2 -5.8025 1.4820 -10.1087 H 1 noname 0.0440 38 H3 -7.5126 0.9880 -10.1087 H 1 noname 0.0440 39 H4 -8.1446 -2.4681 -6.8155 H 1 noname 0.0458 40 H5 -6.4236 -1.7254 -6.5895 H 1 noname 0.0458 41 H6 -8.2015 1.3012 -6.8774 H 1 noname 0.0458 42 H7 -9.3049 0.7087 -8.2901 H 1 noname 0.0458 43 H8 -8.0636 -2.0771 -4.5395 H 1 noname 0.0444 44 H9 -7.1375 -0.4517 -4.7940 H 1 noname 0.0444 45 H10 -10.4445 0.8831 -6.0668 H 1 noname 0.0444 46 H11 -10.2959 -0.8706 -6.7499 H 1 noname 0.0444 47 H12 -8.7743 0.1218 -3.1039 H 1 noname 0.0481 48 H13 -8.5650 1.4464 -4.4327 H 1 noname 0.0481 49 H14 -10.8506 -0.2533 -2.0450 H 1 noname 0.0843 50 H15 -10.3719 2.7433 -5.1459 H 1 noname 0.0635 51 H16 -14.8342 1.4328 -2.2791 H 1 noname 0.1357 52 H17 -14.3704 4.7058 -2.4510 H 1 noname 0.0662 53 H18 -16.6430 1.4537 -4.3020 H 1 noname 0.0639 54 H19 -10.9342 6.6065 -6.9421 H 1 noname 0.1273 55 H20 -12.4686 7.4468 -6.9421 H 1 noname 0.1273 56 H21 -16.2467 3.1820 -7.4498 H 1 noname 0.0312 57 H22 -15.6824 4.3225 -8.6945 H 1 noname 0.0312 58 H23 -15.0944 2.6424 -8.6945 H 1 noname 0.0312 59 H24 -17.9069 3.1103 -5.7830 H 1 noname 0.0638 60 H25 -15.7660 8.4158 -5.1439 H 1 noname 0.0959 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 1 35 30 33 2 36 31 33 1 37 32 34 2 38 33 35 1 39 34 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 19 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1