@MOLECULE 117587661 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 -7.2765 -2.3236 1.2565 S 1 noname -0.1204 2 S2 -2.6475 3.1083 0.7264 S.2 1 noname -0.0815 3 O1 -1.6308 -3.5898 -0.2526 O.3 1 noname -0.2667 4 O2 -7.3074 -1.0712 2.2623 O.2 1 noname -0.1987 5 O3 -7.9285 -3.6126 1.9560 O.2 1 noname -0.1987 6 N1 -1.0344 -1.0143 0.2991 N.3 1 noname 0.0770 7 N2 0.5299 2.0547 0.1142 N.3 1 noname -0.0115 8 N3 1.5476 1.2929 -0.1578 N.2 1 noname -0.3025 9 N4 -8.1323 -1.9336 -0.2315 N.3 1 noname -0.0006 10 N5 -2.7991 0.5338 0.5189 N.2 1 noname -0.1970 11 N6 -11.6560 -0.8945 -0.8485 N.3 1 noname -0.3080 12 C1 -0.1812 0.0140 0.0921 C.2 1 noname 0.0441 13 C2 1.1726 0.0069 -0.1910 C.2 1 noname 0.0392 14 C3 -0.6102 1.3326 0.2362 C.2 1 noname -0.0467 15 C4 2.0043 -1.1715 -0.4931 C.3 1 noname 0.0517 16 C5 -2.3708 -0.7735 0.4388 C.2 1 noname 0.0158 17 C6 -3.2901 -1.8632 0.4608 C.2 1 noname 0.0229 18 C7 -5.5933 -2.6794 0.8291 C.2 1 noname 0.0135 19 C8 3.0952 -1.3769 0.5691 C.3 1 noname -0.0505 20 C9 -4.6605 -1.6269 0.7517 C.2 1 noname 0.0439 21 C10 -1.9568 1.5717 0.4696 C.2 1 noname 0.0845 22 C11 -2.8986 -3.2062 0.1361 C.2 1 noname 0.0488 23 C12 -9.5134 -1.5854 0.1009 C.3 1 noname 0.0262 24 C13 -10.2755 -1.2426 -1.1807 C.3 1 noname 0.0115 25 C14 -5.1776 -4.0037 0.5972 C.2 1 noname 0.0271 26 C15 -3.8353 -4.2658 0.2605 C.2 1 noname 0.0015 27 C16 0.7012 3.4460 0.2966 C.3 1 noname -0.0333 28 C17 3.9294 -2.6087 0.2118 C.3 1 noname -0.0650 29 C18 -12.3843 -0.5669 -2.0731 C.3 1 noname -0.0136 30 C19 -12.2992 -2.0291 -0.1878 C.3 1 noname -0.0136 31 C20 -1.3530 -3.2900 -1.6462 C.3 1 noname 0.0506 32 C21 0.0660 -3.7453 -1.9928 C.3 1 noname -0.0410 33 H1 1.3732 -2.0588 -0.5420 H 1 noname 0.0332 34 H2 2.5406 -1.0297 -1.4314 H 1 noname 0.0332 35 H3 -0.6694 -1.9170 0.2932 H 1 noname 0.0653 36 H4 2.6302 -1.5233 1.5439 H 1 noname 0.0267 37 H5 3.7399 -0.4986 0.6023 H 1 noname 0.0267 38 H6 -5.0026 -0.6707 0.9194 H 1 noname 0.0647 39 H7 -9.9929 -2.4313 0.5935 H 1 noname 0.0455 40 H8 -9.5202 -0.7243 0.7691 H 1 noname 0.0455 41 H9 -7.6802 -1.1376 -0.6859 H 1 noname 0.1443 42 H10 -10.2686 -2.1037 -1.8489 H 1 noname 0.0444 43 H11 -9.7960 -0.3967 -1.6733 H 1 noname 0.0444 44 H12 -5.8549 -4.7794 0.6606 H 1 noname 0.0640 45 H13 -3.5531 -5.2438 0.1049 H 1 noname 0.0650 46 H14 1.1145 3.8834 -0.6122 H 1 noname 0.0453 47 H15 -0.2629 3.9052 0.5149 H 1 noname 0.0453 48 H16 1.3841 3.6221 1.1277 H 1 noname 0.0453 49 H17 4.7034 -2.7544 0.9653 H 1 noname 0.0230 50 H18 3.2847 -3.4870 0.1785 H 1 noname 0.0230 51 H19 4.3945 -2.4623 -0.7631 H 1 noname 0.0230 52 H20 -13.4135 -0.3074 -1.8254 H 1 noname 0.0394 53 H21 -12.3774 -1.4281 -2.7413 H 1 noname 0.0394 54 H22 -11.9048 0.2790 -2.5657 H 1 noname 0.0394 55 H23 -13.3284 -1.7696 0.0599 H 1 noname 0.0394 56 H24 -12.2923 -2.8903 -0.8560 H 1 noname 0.0394 57 H25 -11.7562 -2.2734 0.7253 H 1 noname 0.0394 58 H26 -2.0679 -3.8144 -2.2802 H 1 noname 0.0568 59 H27 -1.4405 -2.2161 -1.8112 H 1 noname 0.0568 60 H28 0.2745 -3.5203 -3.0387 H 1 noname 0.0254 61 H29 0.1534 -4.8192 -1.8278 H 1 noname 0.0254 62 H30 0.7809 -3.2209 -1.3588 H 1 noname 0.0254 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 18 1 5 2 21 2 6 3 22 1 7 3 31 1 8 6 12 1 9 6 16 1 10 6 35 1 11 7 8 1 12 7 14 1 13 7 27 1 14 8 13 2 15 9 23 1 16 9 41 1 17 10 16 2 18 10 21 1 19 11 24 1 20 11 29 1 21 11 30 1 22 12 13 1 23 12 14 2 24 13 15 1 25 14 21 1 26 15 19 1 27 15 33 1 28 15 34 1 29 16 17 1 30 17 20 1 31 17 22 2 32 18 20 2 33 18 25 1 34 19 28 1 35 19 36 1 36 19 37 1 37 20 38 1 38 22 26 1 39 23 24 1 40 23 39 1 41 23 40 1 42 24 42 1 43 24 43 1 44 25 26 2 45 25 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 55 1 57 30 56 1 58 30 57 1 59 31 32 1 60 31 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 32 62 1 @SUBSTRUCTURE 1 noname 1