@MOLECULE 251628 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 1.1864 -4.9158 -0.0750 S 1 noname 0.0491 2 O1 2.6042 -5.4787 0.3735 O.2 1 noname -0.1898 3 O2 0.0391 -5.6686 0.7280 O.2 1 noname -0.1898 4 C1 1.1039 -3.1516 0.2729 C.3 1 noname 0.1179 5 C2 0.9628 -5.1904 -1.8398 C.3 1 noname 0.0468 6 C3 -0.1202 -2.5994 -0.3000 C.2 1 noname 0.0547 7 C4 2.3166 -2.4527 -0.3447 C.3 1 noname -0.0376 8 C5 1.1036 -2.9299 1.7868 C.3 1 noname -0.0376 9 N1 -0.3638 -2.6674 -1.6291 N.2 1 noname -0.2363 10 C6 -1.0857 -1.9791 0.5091 C.2 1 noname 0.0308 11 C7 -1.4907 -2.1805 -2.2219 C.2 1 noname 0.0814 12 O3 -0.9333 -1.9289 1.8751 O.3 1 noname -0.2578 13 C8 -2.2714 -1.4424 -0.0842 C.2 1 noname 0.0710 14 N2 -2.4352 -1.5503 -1.4400 N.2 1 noname -0.2218 15 N3 -1.6401 -2.3218 -3.5819 N.3 1 noname -0.0089 16 C9 -2.1153 -2.4285 2.5420 C.3 1 noname 0.0719 17 N4 -3.2006 -0.9149 0.8262 N.3 1 noname -0.0760 18 C10 -1.1948 -3.3786 -4.3156 C.2 1 noname 0.0071 19 C11 -2.2046 -1.4531 -4.4486 C.2 1 noname -0.0761 20 C12 -3.3045 -1.4777 2.1766 C.3 1 noname 0.0633 21 C13 -4.0028 0.2460 0.5055 C.3 1 noname 0.0286 22 N5 -1.4546 -3.2010 -5.6285 N.2 1 noname -0.2441 23 N6 -0.5800 -4.4530 -3.8026 N.3 1 noname -0.0901 24 C14 -2.0634 -2.0140 -5.7397 C.2 1 noname 0.0047 25 C15 -2.8273 -0.1786 -4.2575 C.2 1 noname -0.0367 26 C16 -4.7550 -2.0721 2.2000 C.3 1 noname 0.0650 27 C17 -5.4566 0.1142 1.0448 C.3 1 noname 0.0600 28 C18 0.7086 -4.5695 -4.3631 C.3 1 noname 0.0024 29 C19 -2.5113 -1.3490 -6.9177 C.2 1 noname -0.0101 30 C20 -3.2850 0.4986 -5.4264 C.2 1 noname -0.0472 31 O4 -5.7907 -1.1199 1.7870 O.3 1 noname -0.3782 32 C21 1.5209 -3.3140 -4.0395 C.3 1 noname -0.0430 33 C22 -3.1251 -0.0738 -6.7285 C.2 1 noname -0.0437 34 C23 2.9191 -3.4404 -4.6477 C.3 1 noname -0.0642 35 H1 0.9374 -6.2614 -2.0405 H 1 noname 0.0426 36 H2 0.0249 -4.7380 -2.1620 H 1 noname 0.0426 37 H3 1.7908 -4.7380 -2.3857 H 1 noname 0.0426 38 H4 2.9641 -2.0796 0.4488 H 1 noname 0.0253 39 H5 2.8693 -3.1614 -0.9615 H 1 noname 0.0253 40 H6 1.9805 -1.6192 -0.9615 H 1 noname 0.0253 41 H7 1.1035 -3.8940 2.2952 H 1 noname 0.0253 42 H8 1.9936 -2.3688 2.0719 H 1 noname 0.0253 43 H9 0.2136 -2.3688 2.0716 H 1 noname 0.0253 44 H10 -2.3106 -3.4084 2.1064 H 1 noname 0.0589 45 H11 -1.9155 -2.3366 3.6095 H 1 noname 0.0589 46 H12 -3.1806 -0.7038 2.9341 H 1 noname 0.0520 47 H13 -3.5281 1.0705 1.0374 H 1 noname 0.0459 48 H14 -4.0556 0.2583 -0.5832 H 1 noname 0.0459 49 H15 -1.0083 -5.0620 -3.1200 H 1 noname 0.1309 50 H16 -2.9477 0.2570 -3.2656 H 1 noname 0.0643 51 H17 -4.7910 -2.8597 1.4473 H 1 noname 0.0583 52 H18 -4.9914 -2.3003 3.2393 H 1 noname 0.0583 53 H19 -5.5801 0.9078 1.7818 H 1 noname 0.0580 54 H20 -6.1035 0.0791 0.1682 H 1 noname 0.0580 55 H21 1.1703 -5.4142 -3.8517 H 1 noname 0.0432 56 H22 0.5521 -4.6044 -5.4412 H 1 noname 0.0432 57 H23 -2.3913 -1.7906 -7.9070 H 1 noname 0.0645 58 H24 -3.7657 1.4713 -5.3227 H 1 noname 0.0623 59 H25 1.0311 -2.4829 -4.5467 H 1 noname 0.0277 60 H26 1.6493 -3.2926 -2.9573 H 1 noname 0.0277 61 H27 -3.4804 0.4764 -7.5997 H 1 noname 0.0623 62 H28 3.6580 -3.5072 -3.8491 H 1 noname 0.0231 63 H29 2.9676 -4.3384 -5.2636 H 1 noname 0.0231 64 H30 3.1279 -2.5657 -5.2636 H 1 noname 0.0231 @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 1 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 2 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 1 29 22 24 1 30 23 28 1 31 24 29 1 32 25 30 2 33 26 31 1 34 27 31 1 35 28 32 1 36 29 33 2 37 30 33 1 38 32 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 8 43 1 48 16 44 1 49 16 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1