@MOLECULE 125472 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 6.1345 -2.9151 -0.0398 S 1 noname -0.0394 2 O1 7.3196 -2.3015 0.8245 O.2 1 noname -0.1906 3 O2 6.5530 -2.9361 -1.5736 O.2 1 noname -0.1906 4 N1 5.8185 -4.4824 0.4760 N.3 1 noname 0.0990 5 C1 4.6577 -1.9067 0.1654 C.3 1 noname 0.0605 6 C2 4.6493 -4.8932 -0.0337 C.2 1 noname 0.0356 7 C3 4.5562 -5.5617 -1.2918 C.2 1 noname 0.0400 8 C4 3.4033 -4.6928 0.6453 C.2 1 noname -0.0137 9 O3 5.6817 -5.7926 -2.0007 O.3 1 noname -0.2444 10 N2 3.3442 -5.9766 -1.7993 N.2 1 noname -0.2277 11 C5 2.1362 -5.1248 0.1182 C.2 1 noname -0.0087 12 C6 6.2222 -7.0532 -1.6332 C.3 1 noname 0.0441 13 C7 2.1648 -5.7750 -1.1338 C.2 1 noname -0.0085 14 N3 0.9764 -4.9049 0.8139 N.3 1 noname 0.0114 15 C8 -0.4039 -5.0592 0.8454 C.2 1 noname 0.0497 16 N4 -0.7334 -4.4758 2.0408 N.2 1 noname -0.2370 17 C9 -1.4887 -5.6137 0.0406 C.2 1 noname 0.0216 18 C10 -1.9986 -4.3703 2.5426 C.2 1 noname 0.0382 19 C11 -1.4991 -6.2765 -1.2263 C.2 1 noname 0.0829 20 C12 -2.8060 -5.4869 0.5955 C.2 1 noname 0.0248 21 C13 -3.0945 -4.8811 1.8239 C.2 1 noname 0.0168 22 N5 -2.6791 -6.7170 -1.7903 N.2 1 noname -0.2163 23 N6 -0.3603 -6.5004 -1.9248 N.2 1 noname -0.2377 24 O4 -4.3570 -4.7919 2.2937 O.3 1 noname -0.2688 25 C14 -2.7173 -7.3468 -2.9874 C.2 1 noname 0.0966 26 C15 -0.3561 -7.1295 -3.1306 C.2 1 noname 0.0688 27 C16 -4.9455 -3.5810 1.8425 C.3 1 noname 0.0768 28 N7 -1.5430 -7.5442 -3.6436 N.2 1 noname -0.2266 29 N8 -3.8783 -7.7637 -3.5107 N.3 1 noname -0.0771 30 C17 0.8920 -7.3532 -3.8545 C.3 1 noname 0.0696 31 C18 -6.3763 -3.4799 2.3750 C.3 1 noname 0.0703 32 O5 -6.9649 -2.2690 1.9237 O.3 1 noname -0.3821 33 C19 -8.2928 -2.1752 2.4179 C.3 1 noname 0.0357 34 H1 6.3066 -5.1440 1.0626 H 1 noname 0.1504 35 H2 4.4564 -1.7692 1.2278 H 1 noname 0.0440 36 H3 4.8131 -0.9351 -0.3036 H 1 noname 0.0440 37 H4 3.8094 -2.4051 -0.3036 H 1 noname 0.0440 38 H5 3.4201 -4.1867 1.6105 H 1 noname 0.0658 39 H6 6.2557 -7.1314 -0.5465 H 1 noname 0.0535 40 H7 5.5950 -7.8487 -2.0355 H 1 noname 0.0535 41 H8 7.2309 -7.1473 -2.0355 H 1 noname 0.0535 42 H9 1.2474 -6.1326 -1.6014 H 1 noname 0.0857 43 H10 1.2573 -4.4288 1.6592 H 1 noname 0.1358 44 H11 -2.1326 -3.8826 3.5081 H 1 noname 0.0868 45 H12 -3.6558 -5.8825 0.0392 H 1 noname 0.0659 46 H13 -4.3582 -2.7844 2.2991 H 1 noname 0.0596 47 H14 -4.9946 -3.6683 0.7571 H 1 noname 0.0596 48 H15 -4.6114 -7.0976 -3.7079 H 1 noname 0.1273 49 H16 -4.0203 -8.7440 -3.7079 H 1 noname 0.1273 50 H17 1.7041 -7.4987 -3.1422 H 1 noname 0.0312 51 H18 0.7948 -8.2399 -4.4809 H 1 noname 0.0312 52 H19 1.1087 -6.4878 -4.4809 H 1 noname 0.0312 53 H20 -6.9636 -4.2766 1.9183 H 1 noname 0.0590 54 H21 -6.3272 -3.3926 3.4603 H 1 noname 0.0590 55 H22 -8.2758 -2.1764 3.5078 H 1 noname 0.0529 56 H23 -8.7482 -1.2508 2.0627 H 1 noname 0.0529 57 H24 -8.8737 -3.0264 2.0627 H 1 noname 0.0529 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 14 1 14 11 13 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 2 23 19 23 1 24 20 21 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 1 29 25 28 2 30 25 29 1 31 26 30 1 32 26 28 1 33 27 31 1 34 31 32 1 35 32 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 8 38 1 41 12 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 18 44 1 47 20 45 1 48 27 46 1 49 27 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 33 55 1 58 33 56 1 59 33 57 1 @SUBSTRUCTURE 1 noname 1