@MOLECULE 251635 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 -6.9031 -4.3353 0.0540 S 1 noname 0.0491 2 O1 -6.8289 -3.0662 1.0091 O.2 1 noname -0.1898 3 O2 -7.8635 -5.4271 0.6970 O.2 1 noname -0.1898 4 C1 -5.2553 -5.0305 -0.1490 C.3 1 noname 0.1178 5 C2 -7.5477 -3.8405 -1.5522 C.3 1 noname 0.0468 6 C3 -5.2674 -6.0005 -1.2402 C.2 1 noname 0.0571 7 C4 -4.2654 -3.9100 -0.4738 C.3 1 noname -0.0376 8 C5 -4.8318 -5.7255 1.1465 C.3 1 noname -0.0376 9 N1 -5.6093 -5.6343 -2.4937 N.2 1 noname -0.2330 10 C6 -4.9250 -7.3392 -1.0197 C.2 1 noname 0.0543 11 C7 -5.5843 -6.4672 -3.5806 C.2 1 noname 0.0577 12 O3 -4.5671 -7.7377 0.2460 O.3 1 noname -0.2541 13 C8 -4.9751 -8.2597 -2.1154 C.2 1 noname 0.0734 14 N2 -5.2353 -7.7664 -3.3721 N.2 1 noname -0.2180 15 C9 -6.0120 -6.0186 -4.8730 C.2 1 noname 0.0100 16 C10 -5.0689 -9.0325 0.6199 C.3 1 noname 0.0719 17 N3 -4.9474 -9.6344 -1.8255 N.3 1 noname -0.0766 18 C11 -5.9527 -6.7915 -6.0794 C.2 1 noname -0.0150 19 C12 -6.5928 -4.7046 -5.0057 C.2 1 noname 0.0158 20 C13 -4.8290 -10.1294 -0.4576 C.3 1 noname 0.0633 21 C14 -5.1854 -10.6282 -2.8520 C.3 1 noname 0.0286 22 C15 -6.3904 -6.2801 -7.3195 C.2 1 noname -0.0713 23 C16 -5.5009 -8.0861 -6.3686 C.2 1 noname -0.0328 24 C17 -7.0455 -4.1850 -6.2452 C.2 1 noname 0.0234 25 C18 -3.4644 -10.8850 -0.4783 C.3 1 noname 0.0650 26 C19 -4.2094 -11.8263 -2.7507 C.3 1 noname 0.0600 27 N4 -6.2074 -7.1786 -8.2952 N.3 1 noname -0.0811 28 C20 -6.9382 -4.9719 -7.4218 C.2 1 noname 0.0019 29 C21 -5.6704 -8.2846 -7.7407 C.2 1 noname -0.1112 30 O4 -7.5770 -2.9456 -6.3059 O.3 1 noname -0.2748 31 O5 -3.3363 -11.8694 -1.5641 O.3 1 noname -0.3782 32 C22 -8.9795 -3.0211 -6.0969 C.3 1 noname 0.0423 33 H1 -7.7830 -4.7287 -2.1385 H 1 noname 0.0426 34 H2 -8.4511 -3.2466 -1.4138 H 1 noname 0.0426 35 H3 -6.7992 -3.2466 -2.0767 H 1 noname 0.0426 36 H4 -3.8859 -3.4804 0.4534 H 1 noname 0.0253 37 H5 -3.4355 -4.3148 -1.0530 H 1 noname 0.0253 38 H6 -4.7695 -3.1364 -1.0530 H 1 noname 0.0253 39 H7 -4.8763 -6.8061 1.0105 H 1 noname 0.0253 40 H8 -3.8128 -5.4328 1.3995 H 1 noname 0.0253 41 H9 -5.5046 -5.4328 1.9526 H 1 noname 0.0253 42 H10 -4.4839 -9.3059 1.4980 H 1 noname 0.0589 43 H11 -6.1462 -8.8906 0.7053 H 1 noname 0.0589 44 H12 -6.6948 -4.0718 -4.1241 H 1 noname 0.0658 45 H13 -5.6447 -10.8071 -0.2056 H 1 noname 0.0520 46 H14 -6.1872 -11.0065 -2.6489 H 1 noname 0.0459 47 H15 -4.9761 -10.1165 -3.7914 H 1 noname 0.0459 48 H16 -5.0931 -8.8052 -5.6582 H 1 noname 0.0643 49 H17 -2.6946 -10.1424 -0.6882 H 1 noname 0.0583 50 H18 -3.4163 -11.4764 0.4361 H 1 noname 0.0583 51 H19 -4.8300 -12.7176 -2.6585 H 1 noname 0.0580 52 H20 -3.5183 -11.7276 -3.5878 H 1 noname 0.0580 53 H21 -6.4332 -7.0463 -9.2707 H 1 noname 0.1522 54 H22 -7.2695 -4.5799 -8.3834 H 1 noname 0.0670 55 H23 -5.4173 -9.1830 -8.3037 H 1 noname 0.0789 56 H24 -9.1873 -3.0323 -5.0270 H 1 noname 0.0535 57 H25 -9.4617 -2.1559 -6.5517 H 1 noname 0.0535 58 H26 -9.3659 -3.9332 -6.5517 H 1 noname 0.0535 @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 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 2 30 23 29 2 31 24 30 1 32 24 28 1 33 25 31 1 34 26 31 1 35 27 29 1 36 30 32 1 37 5 33 1 38 5 34 1 39 5 35 1 40 7 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 8 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1