@MOLECULE 125335 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.4972 0.2934 0.3785 S 1 noname -0.0613 2 O1 8.5182 1.4967 0.5731 O.2 1 noname -0.1932 3 O2 8.0718 -1.0090 1.0867 O.2 1 noname -0.1932 4 N1 5.9722 0.7102 1.0860 N.3 1 noname 0.0110 5 C1 7.2757 -0.0273 -1.3788 C.3 1 noname 0.0604 6 C2 5.2133 1.6094 0.1483 C.3 1 noname 0.0290 7 C3 6.1705 1.0616 2.5287 C.3 1 noname 0.0290 8 C4 5.0263 3.0584 0.6733 C.3 1 noname 0.0128 9 C5 5.0322 1.9598 3.0471 C.3 1 noname 0.0128 10 N2 4.7863 3.1472 2.1475 N.3 1 noname -0.2963 11 C6 5.4103 4.3929 2.6422 C.3 1 noname 0.0251 12 C7 4.9193 4.7389 3.9856 C.2 1 noname -0.0294 13 C8 5.8019 4.6980 5.0776 C.2 1 noname 0.0174 14 C9 3.5655 5.0940 4.1591 C.2 1 noname 0.0031 15 N3 5.3030 4.9795 6.3131 N.2 1 noname -0.2456 16 C10 3.0214 5.3311 5.4391 C.2 1 noname 0.0130 17 C11 3.9750 5.2688 6.5200 C.2 1 noname 0.0633 18 C12 1.6063 5.5266 5.6068 C.2 1 noname 0.0831 19 N4 3.5948 5.1941 7.8176 N.3 1 noname 0.0131 20 N5 1.0613 5.7145 6.8490 N.2 1 noname -0.2157 21 N6 0.7597 5.5266 4.5172 N.2 1 noname -0.2378 22 C13 3.2302 4.0033 8.4076 C.2 1 noname -0.0101 23 C14 -0.2680 5.9846 7.0144 C.2 1 noname 0.0977 24 C15 -0.5671 5.7990 4.6522 C.2 1 noname 0.0690 25 C16 2.8464 4.0216 9.7714 C.2 1 noname 0.0077 26 C17 3.2055 2.7366 7.7293 C.2 1 noname -0.0265 27 N7 -1.0561 6.0452 5.9040 N.2 1 noname -0.2260 28 N8 -0.7828 6.1844 8.2353 N.3 1 noname -0.0693 29 C18 -1.4466 5.8275 3.4872 C.3 1 noname 0.0696 30 N9 2.4763 2.8369 10.3686 N.2 1 noname -0.2277 31 C19 2.8215 1.5249 8.3555 C.2 1 noname 0.0028 32 C20 -1.2144 4.9534 8.7706 C.3 1 noname -0.0086 33 C21 2.4518 1.6159 9.7202 C.2 1 noname 0.0326 34 O3 2.0742 0.5063 10.3900 O.3 1 noname -0.2487 35 C22 0.6703 0.3333 10.2660 C.3 1 noname 0.0440 36 H1 7.2539 -1.1033 -1.5518 H 1 noname 0.0440 37 H2 6.3366 0.4136 -1.7131 H 1 noname 0.0440 38 H3 8.1026 0.4136 -1.9357 H 1 noname 0.0440 39 H4 5.8363 1.6833 -0.7431 H 1 noname 0.0458 40 H5 4.2157 1.1754 0.0815 H 1 noname 0.0458 41 H6 6.1063 0.1214 3.0764 H 1 noname 0.0458 42 H7 7.0844 1.6543 2.5685 H 1 noname 0.0458 43 H8 5.9738 3.5717 0.5090 H 1 noname 0.0444 44 H9 4.1138 3.4386 0.2141 H 1 noname 0.0444 45 H10 4.1217 1.3620 3.0057 H 1 noname 0.0444 46 H11 5.3706 2.3722 3.9976 H 1 noname 0.0444 47 H12 6.4747 4.1840 2.7497 H 1 noname 0.0481 48 H13 5.0758 5.1907 1.9791 H 1 noname 0.0481 49 H14 6.8580 4.4516 4.9680 H 1 noname 0.0843 50 H15 2.9242 5.1874 3.2826 H 1 noname 0.0635 51 H16 3.5830 6.0470 8.3584 H 1 noname 0.1358 52 H17 2.8359 4.9407 10.3572 H 1 noname 0.0857 53 H18 3.4947 2.6923 6.6793 H 1 noname 0.0641 54 H19 -0.8357 7.0939 8.6712 H 1 noname 0.1308 55 H20 -1.6775 4.8072 3.1813 H 1 noname 0.0312 56 H21 -2.3697 6.3484 3.7415 H 1 noname 0.0312 57 H22 -0.9491 6.3484 2.6691 H 1 noname 0.0312 58 H23 2.8111 0.5767 7.8179 H 1 noname 0.0667 59 H24 -1.1965 5.0044 9.8593 H 1 noname 0.0396 60 H25 -2.2300 4.7466 8.4332 H 1 noname 0.0396 61 H26 -0.5503 4.1576 8.4332 H 1 noname 0.0396 62 H27 0.2220 0.2781 11.2580 H 1 noname 0.0535 63 H28 0.2468 1.1778 9.7224 H 1 noname 0.0535 64 H29 0.4644 -0.5888 9.7224 H 1 noname 0.0535 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 28 32 1 35 30 33 2 36 31 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 19 51 1 55 25 52 1 56 26 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1