@MOLECULE 112500531 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 -3.4896 -5.8187 0.3776 S 1 noname -0.0484 2 S2 -2.3979 3.1519 0.7064 S.2 1 noname -0.0815 3 O1 -5.0244 -0.2108 1.1091 O.3 1 noname -0.2660 4 O2 -1.8046 -5.9398 0.3286 O.3 1 noname -0.1487 5 O3 -4.0481 -6.6835 1.5894 O.2 1 noname -0.1689 6 O4 -4.0999 -6.3616 -0.9865 O.2 1 noname -0.1689 7 N1 0.5904 1.9727 0.2025 N.3 1 noname -0.0115 8 N2 -1.1054 -1.1253 0.2011 N.3 1 noname 0.0771 9 N3 1.5821 1.1531 -0.0127 N.2 1 noname -0.3025 10 N4 -2.7423 0.4917 0.6688 N.2 1 noname -0.1970 11 C1 -0.1935 -0.1110 0.1274 C.2 1 noname 0.0441 12 C2 1.1802 -0.1388 -0.0830 C.2 1 noname 0.0392 13 C3 -0.5186 1.2388 0.3021 C.2 1 noname -0.0467 14 C4 2.0138 -1.3122 -0.3281 C.3 1 noname 0.0517 15 C5 -2.4028 -0.8247 0.5015 C.2 1 noname 0.0161 16 C6 3.0731 -1.4236 0.7703 C.3 1 noname -0.0505 17 C7 -3.3548 -1.8288 0.6343 C.2 1 noname 0.0259 18 C8 -1.8690 1.5436 0.5529 C.2 1 noname 0.0845 19 C9 -4.6708 -1.5027 0.9406 C.2 1 noname 0.0555 20 C10 0.6754 3.3761 0.3099 C.3 1 noname -0.0333 21 C11 -2.9907 -3.1590 0.4608 C.2 1 noname 0.0539 22 C12 3.9466 -2.6532 0.5135 C.3 1 noname -0.0650 23 C13 -3.9427 -4.1631 0.5936 C.2 1 noname 0.0202 24 C14 -5.6228 -2.5068 1.0734 C.2 1 noname 0.0045 25 C15 -5.2587 -3.8370 0.8999 C.2 1 noname 0.0374 26 C16 -6.0221 0.1346 0.1595 C.3 1 noname 0.0506 27 C17 -6.4228 1.5988 0.3505 C.3 1 noname -0.0410 28 H1 1.3915 -2.2071 -0.3248 H 1 noname 0.0332 29 H2 2.5037 -1.2139 -1.2968 H 1 noname 0.0332 30 H3 -0.8357 -2.0435 0.0426 H 1 noname 0.0653 31 H4 2.5831 -1.5219 1.7390 H 1 noname 0.0267 32 H5 3.6954 -0.5287 0.7670 H 1 noname 0.0267 33 H6 1.0764 3.7877 -0.6163 H 1 noname 0.0453 34 H7 -0.3177 3.7874 0.4904 H 1 noname 0.0453 35 H8 1.3332 3.6378 1.1387 H 1 noname 0.0453 36 H9 -2.0250 -3.3983 0.2360 H 1 noname 0.0647 37 H10 4.7012 -2.7326 1.2960 H 1 noname 0.0230 38 H11 3.3243 -3.5481 0.5167 H 1 noname 0.0230 39 H12 4.4366 -2.5549 -0.4552 H 1 noname 0.0230 40 H13 -6.5885 -2.2675 1.2981 H 1 noname 0.0650 41 H14 -5.9573 -4.5739 0.9973 H 1 noname 0.0640 42 H15 -6.8950 -0.5025 0.3016 H 1 noname 0.0568 43 H16 -5.6295 -0.0062 -0.8475 H 1 noname 0.0568 44 H17 -7.1886 1.8640 -0.3784 H 1 noname 0.0254 45 H18 -6.8154 1.7397 1.3576 H 1 noname 0.0254 46 H19 -5.5499 2.2359 0.2085 H 1 noname 0.0254 47 H20 -1.5448 -6.8847 0.3335 H 1 noname 0.2388 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 23 1 5 2 18 2 6 3 19 1 7 3 26 1 8 4 47 1 9 7 9 1 10 7 13 1 11 7 20 1 12 8 11 1 13 8 15 1 14 8 30 1 15 9 12 2 16 10 15 2 17 10 18 1 18 11 12 1 19 11 13 2 20 12 14 1 21 13 18 1 22 14 16 1 23 14 28 1 24 14 29 1 25 15 17 1 26 16 22 1 27 16 31 1 28 16 32 1 29 17 19 2 30 17 21 1 31 19 24 1 32 20 33 1 33 20 34 1 34 20 35 1 35 21 23 2 36 21 36 1 37 22 37 1 38 22 38 1 39 22 39 1 40 23 25 1 41 24 25 2 42 24 40 1 43 25 41 1 44 26 27 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1