@MOLECULE 251641 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -7.7915 -5.2502 -1.3134 S 1 noname 0.0494 2 O1 -8.3903 -4.2888 -0.1922 O.2 1 noname -0.1896 3 O2 -7.9394 -6.7634 -0.8481 O.2 1 noname -0.1896 4 C1 -6.0081 -4.8204 -1.4434 C.3 1 noname 0.1234 5 C2 -8.6241 -4.9849 -2.8870 C.3 1 noname 0.0469 6 C3 -5.2241 -4.0879 -0.3697 C.2 1 noname 0.0574 7 C4 -5.2209 -6.0829 -1.8250 C.3 1 noname -0.0252 8 C5 -5.8445 -4.3227 -2.8856 C.3 1 noname -0.0252 9 N1 -4.1896 -3.2460 -0.6914 N.2 1 noname -0.2329 10 C6 -5.4153 -4.3245 1.0093 C.2 1 noname 0.0545 11 C7 -5.0324 -5.5681 -3.2556 C.3 1 noname -0.0490 12 C8 -3.3770 -2.5928 0.1935 C.2 1 noname 0.0578 13 O3 -6.3882 -5.2307 1.3629 O.3 1 noname -0.2540 14 C9 -4.6524 -3.5976 1.9773 C.2 1 noname 0.0735 15 N2 -3.6810 -2.7648 1.5130 N.2 1 noname -0.2180 16 C10 -2.2060 -1.8477 -0.2174 C.2 1 noname 0.0100 17 C11 -6.4402 -5.7284 2.7034 C.3 1 noname 0.0719 18 N3 -4.8901 -3.8208 3.3353 N.3 1 noname -0.0766 19 C12 -1.4438 -0.9665 0.6197 C.2 1 noname -0.0150 20 C13 -1.6821 -2.0020 -1.5397 C.2 1 noname 0.0158 21 C14 -5.9394 -4.7302 3.7688 C.3 1 noname 0.0633 22 C15 -4.1584 -3.1882 4.4204 C.3 1 noname 0.0286 23 C16 -0.2836 -0.2803 0.2003 C.2 1 noname -0.0713 24 C17 -1.6292 -0.5749 1.9498 C.2 1 noname -0.0328 25 C18 -0.5106 -1.3179 -1.9684 C.2 1 noname 0.0234 26 C19 -7.0215 -3.8629 4.4835 C.3 1 noname 0.0650 27 C20 -5.1536 -2.4747 5.4085 C.3 1 noname 0.0600 28 N4 0.2035 0.4755 1.1956 N.3 1 noname -0.0811 29 C21 0.2072 -0.4441 -1.1167 C.2 1 noname 0.0019 30 C22 -0.5989 0.3101 2.2660 C.2 1 noname -0.1112 31 O4 -0.0702 -1.5132 -3.2320 O.3 1 noname -0.2748 32 O5 -6.3720 -3.2602 5.6450 O.3 1 noname -0.3782 33 C23 -0.6682 -0.5570 -4.0948 C.3 1 noname 0.0423 34 H1 -8.8630 -5.9477 -3.3386 H 1 noname 0.0426 35 H2 -9.5434 -4.4231 -2.7215 H 1 noname 0.0426 36 H3 -7.9700 -4.4231 -3.5539 H 1 noname 0.0426 37 H4 -4.2656 -6.1107 -1.3009 H 1 noname 0.0289 38 H5 -5.8725 -6.9567 -1.8170 H 1 noname 0.0289 39 H6 -6.8044 -4.3262 -3.4020 H 1 noname 0.0289 40 H7 -5.2138 -3.4341 -2.9137 H 1 noname 0.0289 41 H8 -3.9897 -5.3110 -3.4420 H 1 noname 0.0268 42 H9 -5.5762 -6.1895 -3.9672 H 1 noname 0.0268 43 H10 -7.5019 -5.8915 2.8885 H 1 noname 0.0589 44 H11 -5.7509 -6.5727 2.7036 H 1 noname 0.0589 45 H12 -2.1914 -2.6613 -2.2425 H 1 noname 0.0658 46 H13 -5.4653 -5.4219 4.4652 H 1 noname 0.0520 47 H14 -3.6805 -4.0073 4.9578 H 1 noname 0.0459 48 H15 -3.5491 -2.4201 3.9439 H 1 noname 0.0459 49 H16 -2.4283 -0.8993 2.6164 H 1 noname 0.0643 50 H17 -7.2943 -3.0394 3.8235 H 1 noname 0.0583 51 H18 -7.7928 -4.5268 4.8740 H 1 noname 0.0583 52 H19 -4.6639 -2.4199 6.3807 H 1 noname 0.0580 53 H20 -5.4996 -1.5635 4.9204 H 1 noname 0.0580 54 H21 1.0243 1.0621 1.1478 H 1 noname 0.1522 55 H22 1.0991 0.0799 -1.4602 H 1 noname 0.0670 56 H23 -0.4415 0.8068 3.2234 H 1 noname 0.0789 57 H24 -1.1523 0.2171 -3.4993 H 1 noname 0.0535 58 H25 0.0989 -0.1051 -4.7237 H 1 noname 0.0535 59 H26 -1.4102 -1.0489 -4.7237 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 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 2 21 16 20 1 22 21 17 1 23 18 22 1 24 21 18 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 2 32 24 30 2 33 25 31 1 34 25 29 1 35 26 32 1 36 27 32 1 37 28 30 1 38 31 33 1 39 5 34 1 40 5 35 1 41 5 36 1 42 7 37 1 43 7 38 1 44 8 39 1 45 8 40 1 46 11 41 1 47 11 42 1 48 17 43 1 49 17 44 1 50 20 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 24 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 30 56 1 62 33 57 1 63 33 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1