@MOLECULE 71750570 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5089 4.8042 7.4624 S 1 noname -0.0652 2 S2 1.4195 -3.8758 6.0443 S 1 noname -0.0657 3 O1 -5.4115 6.1843 6.6790 O.2 1 noname -0.1936 4 O2 -4.5251 4.8330 8.7112 O.2 1 noname -0.1936 5 O3 1.5261 -5.0486 7.1126 O.2 1 noname -0.1939 6 O4 1.3954 -4.4937 4.5795 O.2 1 noname -0.1939 7 N1 -8.1640 -2.4944 3.0765 N.3 1 noname -0.3062 8 N2 -4.9094 1.0636 6.2104 N.3 1 noname -0.0784 9 N3 -7.1338 4.5663 8.0129 N.3 1 noname -0.0011 10 N4 2.7855 -2.8230 6.2044 N.3 1 noname -0.0014 11 C1 -5.4422 -1.3775 3.5001 C.3 1 noname 0.0246 12 C2 -5.7684 -2.8367 3.9671 C.3 1 noname -0.0334 13 C3 -6.4687 -0.6364 2.5800 C.3 1 noname -0.0334 14 C4 -4.9853 -0.5389 4.6290 C.2 1 noname -0.0327 15 C5 -7.0150 -3.4303 3.2549 C.3 1 noname -0.0015 16 C6 -7.9021 -1.0232 3.0053 C.3 1 noname -0.0015 17 C7 -3.6989 -0.5252 5.1464 C.2 1 noname -0.0296 18 C8 -5.7152 0.4353 5.3364 C.2 1 noname -0.1204 19 C9 -3.6944 0.5005 6.1126 C.2 1 noname -0.0856 20 C10 -5.2733 2.1193 7.0712 C.3 1 noname 0.0338 21 C11 -2.5301 -1.3032 4.8679 C.2 1 noname -0.0343 22 C12 -8.9520 -2.9059 1.9159 C.3 1 noname -0.0133 23 C13 -2.5360 0.8385 6.8559 C.2 1 noname -0.0412 24 C14 -1.3588 -0.9790 5.6161 C.2 1 noname -0.0461 25 C15 -5.0443 3.4564 6.3635 C.3 1 noname 0.0874 26 C16 -1.3628 0.0728 6.5863 C.2 1 noname -0.0456 27 C17 -0.1316 -1.7359 5.3870 C.3 1 noname -0.0102 28 C18 -0.0936 -2.9426 6.3268 C.3 1 noname 0.0754 29 C19 -7.4874 5.6232 8.9592 C.3 1 noname 0.0016 30 C20 3.0912 -2.6334 7.6214 C.3 1 noname 0.0016 31 H1 -4.5506 -1.5234 2.8903 H 1 noname 0.0353 32 H2 -5.9272 -2.8462 5.0454 H 1 noname 0.0286 33 H3 -4.9043 -3.4823 3.8100 H 1 noname 0.0286 34 H4 -6.3055 -0.9303 1.5432 H 1 noname 0.0286 35 H5 -6.3228 0.4434 2.6114 H 1 noname 0.0286 36 H6 -7.3500 -4.3192 3.7895 H 1 noname 0.0430 37 H7 -6.7073 -3.7122 2.2480 H 1 noname 0.0430 38 H8 -8.6196 -0.5588 2.3288 H 1 noname 0.0430 39 H9 -7.9861 -0.6525 4.0269 H 1 noname 0.0430 40 H10 -6.7069 0.6347 5.2054 H 1 noname 0.0794 41 H11 -6.3261 2.0247 7.3373 H 1 noname 0.0486 42 H12 -4.6651 2.0776 7.9747 H 1 noname 0.0486 43 H13 -2.5341 -2.0490 4.1721 H 1 noname 0.0632 44 H14 -9.7911 -2.2225 1.7856 H 1 noname 0.0394 45 H15 -9.3279 -3.9171 2.0719 H 1 noname 0.0394 46 H16 -8.3246 -2.8850 1.0248 H 1 noname 0.0394 47 H17 -2.5408 1.5890 7.5467 H 1 noname 0.0642 48 H18 -5.6526 3.4981 5.4600 H 1 noname 0.0494 49 H19 -3.9915 3.5510 6.0975 H 1 noname 0.0494 50 H20 -0.5052 0.2803 7.0981 H 1 noname 0.0626 51 H21 -0.1044 -2.0797 4.3530 H 1 noname 0.0329 52 H22 0.7305 -1.0975 5.5803 H 1 noname 0.0329 53 H23 -0.9557 -3.5810 6.1335 H 1 noname 0.0480 54 H24 -0.1207 -2.5988 7.3608 H 1 noname 0.0480 55 H25 -7.7716 4.5960 7.2150 H 1 noname 0.1435 56 H26 3.5924 -3.2382 5.7344 H 1 noname 0.1435 57 H27 -8.5100 5.4734 9.3056 H 1 noname 0.0405 58 H28 -7.4088 6.5926 8.4671 H 1 noname 0.0405 59 H29 -6.8072 5.5914 9.8102 H 1 noname 0.0405 60 H30 3.9508 -1.9709 7.7222 H 1 noname 0.0405 61 H31 2.2305 -2.1906 8.1227 H 1 noname 0.0405 62 H32 3.3201 -3.5973 8.0759 H 1 noname 0.0405 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 25 1 5 2 5 2 6 2 6 2 7 2 10 1 8 2 28 1 9 7 15 1 10 7 16 1 11 7 22 1 12 8 18 1 13 8 19 1 14 8 20 1 15 9 29 1 16 9 55 1 17 10 30 1 18 10 56 1 19 11 12 1 20 11 13 1 21 11 14 1 22 11 31 1 23 12 15 1 24 12 32 1 25 12 33 1 26 13 16 1 27 13 34 1 28 13 35 1 29 14 17 1 30 14 18 2 31 15 36 1 32 15 37 1 33 16 38 1 34 16 39 1 35 17 19 2 36 17 21 1 37 18 40 1 38 19 23 1 39 20 25 1 40 20 41 1 41 20 42 1 42 21 24 2 43 21 43 1 44 22 44 1 45 22 45 1 46 22 46 1 47 23 26 2 48 23 47 1 49 24 26 1 50 24 27 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 28 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 57 1 60 29 58 1 61 29 59 1 62 30 60 1 63 30 61 1 64 30 62 1 @SUBSTRUCTURE 1 noname 1