@MOLECULE 71600094 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 1.1967 2.0055 -0.2278 S.3 1 noname -0.1431 2 O1 -1.2635 2.6872 3.1835 O.2 1 noname -0.2883 3 O2 -1.1575 4.0748 -0.7725 O.2 1 noname -0.2687 4 O3 -1.5675 7.3749 5.8760 O.2 1 noname -0.2902 5 O4 3.9691 -0.9963 -0.3327 O.3 1 noname -0.3151 6 N1 -2.3822 4.4020 2.1810 N.3 1 noname -0.0559 7 N2 -1.0215 5.6669 4.5990 N.3 1 noname -0.0664 8 N3 -1.6118 1.9965 -0.0757 N.3 1 noname -0.1058 9 N4 0.5387 7.8279 2.9493 N.3 1 noname -0.3096 10 N5 1.0487 -0.4828 -0.1954 N.2 1 noname -0.1672 11 N6 4.3004 1.1071 0.3172 N.2 1 noname -0.1750 12 C1 1.0444 4.3139 4.1468 C.3 1 noname -0.0170 13 C2 -0.3448 4.8905 3.5938 C.3 1 noname 0.0908 14 C3 1.9122 5.3445 4.9887 C.3 1 noname -0.0484 15 C4 1.8664 3.5645 3.0198 C.3 1 noname -0.0484 16 C5 3.4177 3.5689 3.0904 C.3 1 noname -0.0529 17 C6 3.1906 5.9257 4.3146 C.3 1 noname -0.0529 18 C7 3.9184 5.0117 3.2837 C.3 1 noname -0.0533 19 C8 -2.8651 3.8180 0.9445 C.3 1 noname 0.0910 20 C9 -1.3644 3.9235 3.0190 C.2 1 noname 0.0543 21 C10 -3.1712 5.5323 2.5500 C.3 1 noname 0.0067 22 C11 -3.7871 4.9097 0.3248 C.3 1 noname -0.0273 23 C12 -3.6886 6.1256 1.2468 C.3 1 noname -0.0379 24 C13 -1.8174 3.3260 -0.0147 C.2 1 noname 0.1431 25 C14 -0.9027 7.0069 4.8891 C.2 1 noname 0.0490 26 C15 -0.0672 8.0777 4.2564 C.3 1 noname 0.0783 27 C16 -0.8628 9.3837 4.2086 C.3 1 noname -0.0412 28 C17 -0.4238 1.3345 -0.2183 C.2 1 noname 0.0934 29 C18 -0.2474 -0.0643 -0.1739 C.2 1 noname 0.0795 30 C19 1.3023 9.0032 2.5335 C.3 1 noname -0.0157 31 C20 2.0179 0.4565 -0.2030 C.2 1 noname 0.1079 32 C21 -1.2876 -1.0364 -0.0469 C.2 1 noname -0.0276 33 C22 3.3907 0.2081 -0.1002 C.2 1 noname 0.1313 34 C23 -1.1949 -2.2793 -0.7109 C.2 1 noname -0.0287 35 C24 -2.4372 -0.8259 0.7562 C.2 1 noname -0.0287 36 C25 -2.2212 -3.2353 -0.6240 C.2 1 noname -0.0518 37 C26 -3.4662 -1.7739 0.8263 C.2 1 noname -0.0518 38 C27 -3.3683 -2.9847 0.1389 C.2 1 noname -0.0468 39 C28 5.2759 -0.8430 -0.0345 C.2 1 noname 0.0813 40 C29 5.4726 0.4614 0.3821 C.2 1 noname 0.0630 41 H1 0.7658 3.5878 4.9104 H 1 noname 0.0324 42 H2 -0.0853 5.5313 2.7475 H 1 noname 0.0569 43 H3 1.2767 6.1623 5.3283 H 1 noname 0.0270 44 H4 2.2805 4.7708 5.8392 H 1 noname 0.0270 45 H5 1.5097 2.5383 2.9316 H 1 noname 0.0270 46 H6 1.6376 4.1170 2.1085 H 1 noname 0.0270 47 H7 2.9527 6.8818 3.8482 H 1 noname 0.0267 48 H8 3.8785 6.1325 5.1344 H 1 noname 0.0267 49 H9 3.7450 2.9553 3.9297 H 1 noname 0.0267 50 H10 3.8247 3.1641 2.1638 H 1 noname 0.0267 51 H11 3.9592 5.5146 2.3175 H 1 noname 0.0266 52 H12 4.9695 4.9626 3.5681 H 1 noname 0.0266 53 H13 -3.5098 2.9689 1.2058 H 1 noname 0.0569 54 H14 -4.0132 5.2044 3.1595 H 1 noname 0.0436 55 H15 -2.6234 6.2372 3.1754 H 1 noname 0.0436 56 H16 -4.8157 4.5494 0.3073 H 1 noname 0.0288 57 H17 -3.5149 5.1468 -0.7037 H 1 noname 0.0288 58 H18 -4.6832 6.5419 1.4068 H 1 noname 0.0280 59 H19 -2.9579 6.8296 0.8487 H 1 noname 0.0280 60 H20 -1.6659 5.1659 5.1286 H 1 noname 0.1319 61 H21 0.7212 8.3097 4.9724 H 1 noname 0.0559 62 H22 -2.3887 1.4637 0.1061 H 1 noname 0.1380 63 H23 -1.3144 9.5699 5.1830 H 1 noname 0.0251 64 H24 -1.6457 9.3048 3.4543 H 1 noname 0.0251 65 H25 -0.1949 10.2068 3.9544 H 1 noname 0.0251 66 H26 -0.1956 7.6387 2.2640 H 1 noname 0.1226 67 H27 1.7540 8.8170 1.5591 H 1 noname 0.0391 68 H28 0.6369 9.8640 2.4670 H 1 noname 0.0391 69 H29 2.0854 9.2049 3.2644 H 1 noname 0.0391 70 H30 -0.3828 -2.5097 -1.2828 H 1 noname 0.0629 71 H31 -2.5492 0.0080 1.3226 H 1 noname 0.0629 72 H32 -2.1393 -4.1162 -1.1229 H 1 noname 0.0622 73 H33 -4.2893 -1.5791 1.3922 H 1 noname 0.0622 74 H34 -4.1195 -3.6776 0.1992 H 1 noname 0.0622 75 H35 5.9918 -1.5709 -0.0926 H 1 noname 0.0918 76 H36 6.3580 0.8617 0.7007 H 1 noname 0.0861 @BOND 1 1 28 1 2 1 31 1 3 2 20 2 4 3 24 2 5 4 25 2 6 5 33 1 7 5 39 1 8 6 19 1 9 6 20 1 10 6 21 1 11 13 7 1 12 7 25 1 13 7 60 1 14 8 24 1 15 8 28 1 16 8 62 1 17 26 9 1 18 9 30 1 19 9 66 1 20 10 29 1 21 10 31 2 22 11 33 2 23 11 40 1 24 12 13 1 25 12 14 1 26 12 15 1 27 12 41 1 28 13 20 1 29 13 42 1 30 14 17 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 45 1 35 15 46 1 36 16 18 1 37 16 49 1 38 16 50 1 39 17 18 1 40 17 47 1 41 17 48 1 42 18 51 1 43 18 52 1 44 19 22 1 45 19 24 1 46 19 53 1 47 21 23 1 48 21 54 1 49 21 55 1 50 22 23 1 51 22 56 1 52 22 57 1 53 23 58 1 54 23 59 1 55 25 26 1 56 26 27 1 57 26 61 1 58 27 63 1 59 27 64 1 60 27 65 1 61 28 29 2 62 29 32 1 63 30 67 1 64 30 68 1 65 30 69 1 66 31 33 1 67 32 34 2 68 32 35 1 69 34 36 1 70 34 70 1 71 35 37 2 72 35 71 1 73 36 38 2 74 36 72 1 75 37 38 1 76 37 73 1 77 38 74 1 78 39 40 2 79 39 75 1 80 40 76 1 @SUBSTRUCTURE 1 noname 1