@MOLECULE 121225722 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4322 5.2287 -5.7823 S 1 noname -0.0401 2 S2 -2.0590 0.1292 1.1943 S 1 noname -0.0228 3 O1 3.1855 1.6242 -4.3118 O.3 1 noname -0.2760 4 O2 -0.9320 3.9538 -1.6625 O.2 1 noname -0.2844 5 O3 -1.1048 5.6722 -7.2965 O.3 1 noname -0.1476 6 O4 -0.0742 6.5866 -5.0113 O.2 1 noname -0.1671 7 O5 -1.5954 4.4743 -4.9778 O.2 1 noname -0.1671 8 O6 -2.4562 1.1485 2.5236 O.3 1 noname -0.1470 9 O7 -3.3949 -0.1221 0.3370 O.2 1 noname -0.1662 10 O8 -1.5651 -1.2724 1.8102 O.2 1 noname -0.1662 11 O9 2.6293 -1.1704 3.0880 O.3 1 noname -0.2255 12 O10 2.9796 -2.3668 1.6047 O.2 1 noname -0.2566 13 N1 0.9345 3.4944 -3.7041 N.3 1 noname 0.0406 14 N2 1.2138 2.6549 -2.8009 N.2 1 noname -0.2547 15 N3 3.0953 -1.2465 1.9054 N.2 1 noname -0.2055 16 N4 5.5246 2.9383 -9.9255 N.3 1 noname -0.1552 17 C1 0.4829 0.6978 0.1018 C.2 1 noname 0.0204 18 C2 1.2616 1.2706 -0.9439 C.2 1 noname 0.0046 19 C3 3.3413 2.6346 -6.4102 C.2 1 noname -0.0185 20 C4 2.8928 3.5375 -7.4149 C.2 1 noname -0.0322 21 C5 1.5229 3.4009 -4.9349 C.2 1 noname 0.0816 22 C6 1.0326 4.2412 -5.9716 C.2 1 noname 0.0422 23 C7 2.6539 2.5471 -5.1897 C.2 1 noname 0.0342 24 C8 0.6549 2.2912 -1.7159 C.2 1 noname 0.0692 25 C9 -0.8990 1.0399 0.2357 C.2 1 noname 0.1243 26 C10 1.7326 4.3214 -7.1905 C.2 1 noname 0.0236 27 C11 1.1417 -0.1031 1.0491 C.2 1 noname 0.0331 28 C12 3.6523 3.6465 -8.6006 C.2 1 noname -0.0555 29 C13 2.6461 0.8972 -1.0571 C.2 1 noname -0.0007 30 C14 -0.5592 2.8320 -1.2857 C.2 1 noname 0.1168 31 C15 -1.3671 2.1186 -0.4248 C.2 1 noname 0.1088 32 C16 4.5177 1.8676 -6.6079 C.2 1 noname -0.0336 33 C17 2.5121 -0.4623 0.9789 C.2 1 noname 0.0429 34 C18 4.8185 2.8647 -8.7857 C.2 1 noname -0.0313 35 C19 3.2477 0.0441 -0.1185 C.2 1 noname 0.0167 36 C20 5.2513 1.9773 -7.7825 C.2 1 noname -0.0619 37 H1 1.4122 4.9836 -7.9111 H 1 noname 0.0646 38 H2 0.6103 -0.4112 1.8437 H 1 noname 0.0663 39 H3 3.3626 4.2895 -9.3525 H 1 noname 0.0645 40 H4 3.2500 1.3040 -1.7856 H 1 noname 0.0631 41 H5 -2.2995 2.4209 -0.3367 H 1 noname 0.0681 42 H6 4.8882 1.2254 -5.8946 H 1 noname 0.0630 43 H7 0.2840 4.2028 -3.5297 H 1 noname 0.1561 44 H8 4.2443 -0.1763 -0.2494 H 1 noname 0.0656 45 H9 6.0889 1.3940 -7.8761 H 1 noname 0.0639 46 H10 2.6485 1.5694 -3.5249 H 1 noname 0.2182 47 H11 5.1048 3.5744 -10.5254 H 1 noname 0.1242 48 H12 5.5504 2.0649 -10.3468 H 1 noname 0.1242 49 H13 -1.3659 4.8650 -7.7869 H 1 noname 0.2388 50 H14 -3.4256 1.1359 2.6667 H 1 noname 0.2388 51 H15 2.6959 -0.2460 3.4066 H 1 noname 0.2597 52 H16 4.0032 -1.0354 1.9526 H 1 noname 0.2774 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 22 1 5 2 8 1 6 2 9 2 7 2 10 2 8 2 25 1 9 3 23 1 10 3 46 1 11 4 30 2 12 5 49 1 13 8 50 1 14 11 15 1 15 11 51 1 16 12 15 2 17 13 14 1 18 13 21 1 19 13 43 1 20 14 24 2 21 15 33 1 22 15 52 1 23 16 34 1 24 16 47 1 25 16 48 1 26 17 18 2 27 17 25 1 28 17 27 1 29 18 24 1 30 18 29 1 31 19 20 1 32 19 23 2 33 19 32 1 34 20 26 2 35 20 28 1 36 21 22 2 37 21 23 1 38 22 26 1 39 24 30 1 40 25 31 2 41 26 37 1 42 27 33 2 43 27 38 1 44 28 34 2 45 28 39 1 46 29 35 2 47 29 40 1 48 30 31 1 49 31 41 1 50 32 36 2 51 32 42 1 52 33 35 1 53 34 36 1 54 35 44 1 55 36 45 1 @SUBSTRUCTURE 1 noname 1