@MOLECULE 251624 58 63 1 SMALL USER_CHARGES @ATOM 1 S1 -6.4104 -4.2202 0.6355 S 1 noname 0.0525 2 O1 -6.9500 -2.9817 -0.2030 O.2 1 noname -0.1880 3 O2 -5.2349 -3.7404 1.5927 O.2 1 noname -0.1880 4 C1 -5.7913 -5.4821 -0.4889 C.3 1 noname 0.1184 5 C2 -7.7493 -4.9035 1.6257 C.3 1 noname 0.0693 6 C3 -4.5325 -5.0341 -1.0776 C.2 1 noname 0.0570 7 C4 -5.5592 -6.7829 0.2823 C.3 1 noname -0.0376 8 C5 -6.8162 -5.7232 -1.5990 C.3 1 noname -0.0376 9 C6 -7.1651 -5.7464 2.7610 C.3 1 noname -0.0325 10 C7 -7.6777 -4.3328 3.0434 C.3 1 noname -0.0325 11 N1 -3.4630 -4.7526 -0.3035 N.2 1 noname -0.2339 12 C8 -4.3966 -4.8830 -2.4621 C.2 1 noname 0.0535 13 C9 -2.2321 -4.3892 -0.7815 C.2 1 noname 0.0576 14 O3 -5.4682 -5.1686 -3.2738 O.3 1 noname -0.2541 15 C10 -3.1505 -4.4175 -2.9920 C.2 1 noname 0.0733 16 N2 -2.0921 -4.2577 -2.1292 N.2 1 noname -0.2189 17 C11 -1.1573 -4.0549 0.1059 C.2 1 noname -0.0001 18 C12 -5.6289 -4.2615 -4.3781 C.3 1 noname 0.0719 19 N3 -3.1255 -3.9664 -4.3227 N.3 1 noname -0.0766 20 C13 0.1813 -3.7359 -0.2977 C.2 1 noname -0.0066 21 C14 -1.4117 -3.9825 1.5242 C.2 1 noname -0.0156 22 C15 -4.3140 -4.0025 -5.1691 C.3 1 noname 0.0633 23 C16 -1.9612 -3.3051 -4.8748 C.3 1 noname 0.0286 24 C17 1.1905 -3.4192 0.6362 C.2 1 noname -0.0793 25 C18 0.8160 -3.6630 -1.5449 C.2 1 noname -0.0304 26 C19 -0.4074 -3.6549 2.4704 C.2 1 noname -0.0383 27 C20 -3.9040 -4.9936 -6.3019 C.3 1 noname 0.0650 28 C21 -1.6364 -3.7841 -6.3112 C.3 1 noname 0.0600 29 N4 2.3548 -3.1873 0.0172 N.3 1 noname -0.0764 30 C22 0.9135 -3.3777 2.0303 C.2 1 noname -0.0289 31 C23 2.1510 -3.3273 -1.3087 C.2 1 noname -0.1103 32 O4 -2.6241 -4.6711 -6.9516 O.3 1 noname -0.3782 33 H1 -8.5962 -5.0781 0.9620 H 1 noname 0.0499 34 H2 -5.5950 -6.5819 1.3530 H 1 noname 0.0253 35 H3 -6.3347 -7.5031 0.0217 H 1 noname 0.0253 36 H4 -4.5824 -7.1905 0.0217 H 1 noname 0.0253 37 H5 -6.9497 -6.7953 -1.7436 H 1 noname 0.0253 38 H6 -7.7684 -5.2731 -1.3184 H 1 noname 0.0253 39 H7 -6.4606 -5.2731 -2.5258 H 1 noname 0.0253 40 H8 -7.7977 -6.5584 3.1198 H 1 noname 0.0283 41 H9 -6.0814 -5.8627 2.7532 H 1 noname 0.0283 42 H10 -6.9103 -3.5769 3.2098 H 1 noname 0.0283 43 H11 -8.6266 -4.2726 3.5764 H 1 noname 0.0283 44 H12 -6.3174 -4.7734 -5.0505 H 1 noname 0.0589 45 H13 -5.9200 -3.3193 -3.9138 H 1 noname 0.0589 46 H14 -2.4143 -4.1858 1.9004 H 1 noname 0.0630 47 H15 -4.5437 -3.0186 -5.5780 H 1 noname 0.0520 48 H16 -2.2398 -2.2532 -4.9377 H 1 noname 0.0459 49 H17 -1.1344 -3.6125 -4.2345 H 1 noname 0.0459 50 H18 0.3566 -3.8355 -2.5182 H 1 noname 0.0643 51 H19 -0.6498 -3.6163 3.5323 H 1 noname 0.0623 52 H20 -3.7365 -5.9618 -5.8299 H 1 noname 0.0583 53 H21 -4.6469 -4.8944 -7.0933 H 1 noname 0.0583 54 H22 -1.6337 -2.8914 -6.9366 H 1 noname 0.0580 55 H23 -0.7384 -4.3969 -6.2321 H 1 noname 0.0580 56 H24 3.2271 -2.9503 0.4678 H 1 noname 0.1522 57 H25 1.6984 -3.1380 2.7477 H 1 noname 0.0642 58 H26 2.9299 -3.1925 -2.0592 H 1 noname 0.0789 @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 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 9 10 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 1 20 15 16 1 21 17 20 2 22 17 21 1 23 22 18 1 24 19 23 1 25 22 19 1 26 20 24 1 27 20 25 1 28 21 26 2 29 22 27 1 30 23 28 1 31 24 29 1 32 24 30 2 33 25 31 2 34 26 30 1 35 27 32 1 36 28 32 1 37 29 31 1 38 5 33 1 39 7 34 1 40 7 35 1 41 7 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 9 40 1 46 9 41 1 47 10 42 1 48 10 43 1 49 18 44 1 50 18 45 1 51 21 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 25 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 31 58 1 @SUBSTRUCTURE 1 noname 1