@MOLECULE 251626 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 1.2472 -4.8088 0.0166 S 1 noname 0.0491 2 O1 2.6688 -5.3401 0.4908 O.2 1 noname -0.1898 3 O2 0.1023 -5.5976 0.7880 O.2 1 noname -0.1898 4 C1 1.1126 -3.0506 0.3779 C.3 1 noname 0.1179 5 C2 1.0685 -5.0727 -1.7550 C.3 1 noname 0.0468 6 C3 -0.1124 -2.5239 -0.2167 C.2 1 noname 0.0547 7 C4 2.3203 -2.3158 -0.2073 C.3 1 noname -0.0376 8 C5 1.0743 -2.8428 1.8932 C.3 1 noname -0.0376 9 N1 -0.3257 -2.5858 -1.5512 N.2 1 noname -0.2363 10 C6 -1.1104 -1.9355 0.5767 C.2 1 noname 0.0308 11 C7 -1.4515 -2.1220 -2.1641 C.2 1 noname 0.0814 12 O3 -0.9886 -1.8941 1.9460 O.3 1 noname -0.2578 13 C8 -2.2964 -1.4233 -0.0375 C.2 1 noname 0.0710 14 N2 -2.4283 -1.5229 -1.3974 N.2 1 noname -0.2218 15 N3 -1.5682 -2.2545 -3.5282 N.3 1 noname -0.0087 16 C9 -2.1717 -2.4293 2.5828 C.3 1 noname 0.0719 17 N4 -3.2579 -0.9278 0.8570 N.3 1 noname -0.0760 18 C10 -1.0807 -3.2930 -4.2612 C.2 1 noname 0.0073 19 C11 -2.1358 -1.3923 -4.3994 C.2 1 noname -0.0759 20 C12 -3.3765 -1.5053 2.2000 C.3 1 noname 0.0633 21 C13 -4.0821 0.2156 0.5291 C.3 1 noname 0.0286 22 N5 -1.3166 -3.1099 -5.5778 N.2 1 noname -0.2438 23 N6 -0.4500 -4.3563 -3.7442 N.3 1 noname -0.0883 24 C14 -1.9528 -1.9375 -5.6919 C.2 1 noname 0.0048 25 C15 -2.7944 -0.1356 -4.2108 C.2 1 noname -0.0366 26 C16 -4.8116 -2.1362 2.1868 C.3 1 noname 0.0650 27 C17 -5.5434 0.0424 1.0356 C.3 1 noname 0.0600 28 C18 0.8528 -4.4353 -4.2777 C.3 1 noname 0.0083 29 C19 -2.3920 -1.2732 -6.8735 C.2 1 noname -0.0101 30 C20 -3.2439 0.5406 -5.3834 C.2 1 noname -0.0472 31 O4 -5.8620 -1.2065 1.7597 O.3 1 noname -0.3782 32 C21 1.6260 -3.1628 -3.9257 C.3 1 noname -0.0496 33 C22 0.7732 -4.5793 -5.7988 C.3 1 noname -0.0496 34 C23 -3.0417 -0.0156 -6.6866 C.2 1 noname -0.0437 35 H1 1.0476 -6.1425 -1.9627 H 1 noname 0.0426 36 H2 0.1394 -4.6177 -2.0982 H 1 noname 0.0426 37 H3 1.9104 -4.6177 -2.2769 H 1 noname 0.0426 38 H4 2.9429 -1.9370 0.6033 H 1 noname 0.0253 39 H5 2.9018 -3.0038 -0.8210 H 1 noname 0.0253 40 H6 1.9766 -1.4831 -0.8210 H 1 noname 0.0253 41 H7 1.0617 -3.8116 2.3926 H 1 noname 0.0253 42 H8 1.9567 -2.2844 2.2058 H 1 noname 0.0253 43 H9 0.1773 -2.2844 2.1608 H 1 noname 0.0253 44 H10 -2.3327 -3.4098 2.1346 H 1 noname 0.0589 45 H11 -1.9972 -2.3423 3.6552 H 1 noname 0.0589 46 H12 -3.2884 -0.7356 2.9667 H 1 noname 0.0520 47 H13 -3.6399 1.0468 1.0783 H 1 noname 0.0459 48 H14 -4.1119 0.2366 -0.5603 H 1 noname 0.0459 49 H15 -0.8773 -4.9821 -3.0765 H 1 noname 0.1312 50 H16 -2.9470 0.2877 -3.2180 H 1 noname 0.0643 51 H17 -4.8116 -2.9174 1.4268 H 1 noname 0.0583 52 H18 -5.0644 -2.3798 3.2188 H 1 noname 0.0583 53 H19 -5.7026 0.8258 1.7766 H 1 noname 0.0580 54 H20 -6.1702 -0.0009 0.1450 H 1 noname 0.0580 55 H21 1.2972 -5.3160 -3.8140 H 1 noname 0.0463 56 H22 -2.2397 -1.7025 -7.8637 H 1 noname 0.0645 57 H23 -3.7512 1.5000 -5.2818 H 1 noname 0.0623 58 H24 1.6869 -3.0627 -2.8420 H 1 noname 0.0246 59 H25 2.6316 -3.2218 -4.3422 H 1 noname 0.0246 60 H26 1.1105 -2.2975 -4.3422 H 1 noname 0.0246 61 H27 0.7593 -5.6367 -6.0634 H 1 noname 0.0246 62 H28 -0.1370 -4.1020 -6.1618 H 1 noname 0.0246 63 H29 1.6405 -4.1020 -6.2549 H 1 noname 0.0246 64 H30 -3.3920 0.5335 -7.5606 H 1 noname 0.0623 @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 28 33 1 37 29 34 2 38 30 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 29 56 1 61 30 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1