@MOLECULE 91810684 76 78 1 SMALL USER_CHARGES @ATOM 1 S1 5.6253 1.6699 2.0439 S 1 noname 0.0437 2 O1 -2.9906 3.4878 -3.4009 O.3 1 noname -0.3328 3 O2 -1.5224 2.4205 -2.0620 O.3 1 noname -0.2420 4 O3 0.0828 5.5108 -5.4320 O.3 1 noname -0.3873 5 O4 -0.1706 5.6145 -2.4470 O.3 1 noname -0.3849 6 O5 -2.7615 4.8575 -6.4969 O.3 1 noname -0.3869 7 O6 -2.8164 0.7394 -3.9922 O.3 1 noname -0.2098 8 O7 -1.5651 1.2482 -5.7626 O.2 1 noname -0.2442 9 O8 0.7391 0.9842 -2.7513 O.3 1 noname -0.2644 10 O9 5.1804 1.8110 3.5778 O.2 1 noname -0.1925 11 O10 6.5177 0.3489 1.8639 O.2 1 noname -0.1925 12 O11 2.5826 4.6763 2.9553 O.2 1 noname -0.2938 13 O12 2.7629 7.8122 4.7413 O.3 1 noname -0.2169 14 O13 1.3082 6.9239 3.3201 O.2 1 noname -0.2564 15 O14 4.4461 11.7525 3.8419 O.2 1 noname -0.2772 16 N1 3.5326 3.8652 1.1003 N.3 1 noname -0.0704 17 N2 3.9400 9.7796 2.9022 N.3 1 noname -0.1304 18 C1 -1.0750 5.0714 -4.7113 C.3 1 noname 0.1139 19 C2 -0.6624 4.5583 -3.2744 C.3 1 noname 0.1338 20 C3 -1.8871 4.0975 -5.6636 C.3 1 noname 0.1186 21 C4 -1.8245 3.7392 -2.5843 C.3 1 noname 0.1929 22 C5 -2.7460 3.0818 -4.7887 C.3 1 noname 0.1743 23 C6 -2.3265 1.6601 -4.8611 C.2 1 noname 0.1515 24 C7 3.0312 2.5491 1.2724 C.3 1 noname 0.0558 25 C8 -0.4794 2.3753 -1.1988 C.2 1 noname 0.0281 26 C9 1.8200 2.4953 0.4157 C.2 1 noname -0.0465 27 C10 4.1323 1.4878 0.9970 C.3 1 noname 0.0768 28 C11 0.7277 1.8316 -1.6703 C.2 1 noname 0.0317 29 C12 1.8910 2.0398 -0.9218 C.2 1 noname -0.0116 30 C13 -0.5823 2.8622 0.1189 C.2 1 noname -0.0161 31 C14 0.5635 2.9093 0.9293 C.2 1 noname -0.0528 32 C15 6.6466 3.1146 1.5615 C.3 1 noname 0.0460 33 C16 3.2838 4.9145 1.9423 C.2 1 noname 0.0266 34 C17 3.8228 6.2238 1.6917 C.2 1 noname 0.0434 35 C18 1.3074 1.4314 -3.9939 C.3 1 noname 0.0507 36 C19 3.4592 7.3973 2.4414 C.2 1 noname 0.0537 37 C20 4.7973 6.3408 0.6512 C.2 1 noname -0.0064 38 C21 1.3420 0.2609 -4.9888 C.3 1 noname -0.0410 39 C22 4.1103 8.6375 2.1493 C.2 1 noname 0.0408 40 C23 5.3886 7.5638 0.3754 C.2 1 noname -0.0179 41 C24 4.9482 8.7341 1.0190 C.2 1 noname -0.0076 42 C25 2.4726 7.3580 3.4999 C.2 1 noname 0.1007 43 C26 4.8565 10.7512 3.2250 C.2 1 noname 0.1279 44 C27 6.3156 10.7669 2.9601 C.3 1 noname 0.0098 45 H1 -1.6865 5.9581 -4.5322 H 1 noname 0.0658 46 H2 0.2077 3.9394 -3.3968 H 1 noname 0.0682 47 H3 -1.1858 3.5809 -6.3257 H 1 noname 0.0662 48 H4 -2.1970 4.3555 -1.7619 H 1 noname 0.0956 49 H5 -3.7488 3.0502 -5.2251 H 1 noname 0.0743 50 H6 0.5211 6.1815 -4.8676 H 1 noname 0.2106 51 H7 0.1637 5.1519 -1.6468 H 1 noname 0.2108 52 H8 -2.1762 5.4488 -7.0096 H 1 noname 0.2107 53 H9 2.7289 2.3889 2.3130 H 1 noname 0.0533 54 H10 3.6931 0.5088 1.1918 H 1 noname 0.0483 55 H11 4.4915 1.5006 -0.0305 H 1 noname 0.0483 56 H12 2.7786 1.8214 -1.3671 H 1 noname 0.0654 57 H13 -1.4864 3.1750 0.4814 H 1 noname 0.0651 58 H14 0.4711 3.2584 1.8878 H 1 noname 0.0627 59 H15 4.1039 4.0074 0.3293 H 1 noname 0.1320 60 H16 -2.5297 -0.1966 -4.0491 H 1 noname 0.2214 61 H17 6.0335 3.9652 1.3221 H 1 noname 0.0426 62 H18 7.2561 2.8782 0.6891 H 1 noname 0.0426 63 H19 7.2800 3.4039 2.3968 H 1 noname 0.0426 64 H20 0.6535 2.1565 -4.4642 H 1 noname 0.0569 65 H21 2.3115 1.8557 -3.8780 H 1 noname 0.0569 66 H22 5.0879 5.5460 0.0719 H 1 noname 0.0630 67 H23 1.6628 0.6346 -5.9658 H 1 noname 0.0254 68 H24 0.3479 -0.1751 -5.0921 H 1 noname 0.0254 69 H25 2.0156 -0.5244 -4.6492 H 1 noname 0.0254 70 H26 6.1327 7.6083 -0.3171 H 1 noname 0.0623 71 H27 5.2424 9.6416 0.6606 H 1 noname 0.0639 72 H28 3.0594 9.9125 3.2652 H 1 noname 0.1371 73 H29 2.0973 7.7490 5.4690 H 1 noname 0.2216 74 H30 6.5551 10.9210 1.9001 H 1 noname 0.0324 75 H31 6.7567 9.8298 3.2998 H 1 noname 0.0324 76 H32 6.7473 11.6273 3.4715 H 1 noname 0.0324 @BOND 1 1 10 2 2 1 11 2 3 1 27 1 4 1 32 1 5 2 21 1 6 2 22 1 7 21 3 1 8 3 25 1 9 18 4 1 10 4 50 1 11 19 5 1 12 5 51 1 13 20 6 1 14 6 52 1 15 7 23 1 16 7 60 1 17 8 23 2 18 9 28 1 19 9 35 1 20 12 33 2 21 13 42 1 22 13 73 1 23 14 42 2 24 15 43 2 25 24 16 1 26 16 33 1 27 16 59 1 28 17 39 1 29 17 43 1 30 17 72 1 31 18 19 1 32 18 20 1 33 18 45 1 34 19 21 1 35 19 46 1 36 20 22 1 37 20 47 1 38 21 48 1 39 22 23 1 40 22 49 1 41 24 26 1 42 24 27 1 43 24 53 1 44 25 28 2 45 25 30 1 46 26 29 2 47 26 31 1 48 27 54 1 49 27 55 1 50 28 29 1 51 29 56 1 52 30 31 2 53 30 57 1 54 31 58 1 55 32 61 1 56 32 62 1 57 32 63 1 58 33 34 1 59 34 36 2 60 34 37 1 61 35 38 1 62 35 64 1 63 35 65 1 64 36 39 1 65 36 42 1 66 37 40 2 67 37 66 1 68 38 67 1 69 38 68 1 70 38 69 1 71 39 41 2 72 40 41 1 73 40 70 1 74 41 71 1 75 43 44 1 76 44 74 1 77 44 75 1 78 44 76 1 @SUBSTRUCTURE 1 noname 1