@MOLECULE 73555481 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 3.8740 -1.3228 -0.4900 O.3 1 noname -0.3897 2 C1 1.6344 -0.5545 -0.0432 C.3 1 noname -0.0089 3 C2 3.1304 -0.2771 0.1182 C.3 1 noname 0.0655 4 C3 1.2799 -0.6299 -1.5623 C.3 1 noname -0.0437 5 C4 0.8219 0.5552 0.6766 C.3 1 noname -0.0292 6 C5 3.4779 1.0531 -0.5532 C.3 1 noname -0.0206 7 C6 -0.2589 -0.7947 -1.7764 C.3 1 noname -0.0319 8 C7 3.4777 -0.2032 1.6065 C.3 1 noname -0.0358 9 C8 -1.0985 -0.1191 -0.7843 C.2 1 noname -0.0800 10 C9 -0.5993 0.4903 0.3092 C.2 1 noname -0.0824 11 C10 4.9738 1.3304 -0.3918 C.3 1 noname -0.0321 12 C11 -2.5142 -0.1056 -0.9854 C.3 1 noname -0.0439 13 C12 5.2986 2.5736 -1.0193 C.2 1 noname -0.0838 14 C13 6.5516 3.0192 -1.0036 C.2 1 noname -0.0822 15 C14 6.8763 4.2624 -1.6311 C.3 1 noname -0.0442 16 C15 7.5741 2.2550 -0.3591 C.3 1 noname -0.0442 17 H1 1.3409 -1.5054 0.4014 H 1 noname 0.0335 18 H2 1.8022 -1.4723 -2.0159 H 1 noname 0.0274 19 H3 1.5890 0.3140 -2.0115 H 1 noname 0.0274 20 H4 0.9239 0.4383 1.7555 H 1 noname 0.0313 21 H5 1.1762 1.5549 0.4254 H 1 noname 0.0313 22 H6 2.9071 1.8557 -0.0863 H 1 noname 0.0299 23 H7 3.2304 1.0004 -1.6134 H 1 noname 0.0299 24 H8 -0.5104 -1.8550 -1.8037 H 1 noname 0.0312 25 H9 -0.5480 -0.4706 -2.7762 H 1 noname 0.0312 26 H10 2.9069 0.5994 2.0734 H 1 noname 0.0260 27 H11 3.2302 -1.1509 2.0848 H 1 noname 0.0260 28 H12 4.5435 -0.0056 1.7215 H 1 noname 0.0260 29 H13 -1.2448 0.9317 0.9163 H 1 noname 0.0575 30 H14 5.2213 1.3830 0.6685 H 1 noname 0.0311 31 H15 5.5446 0.5277 -0.8587 H 1 noname 0.0311 32 H16 3.6515 -2.1748 -0.0599 H 1 noname 0.2108 33 H17 -2.8868 -1.1295 -1.0148 H 1 noname 0.0276 34 H18 -2.9924 0.4317 -0.1665 H 1 noname 0.0276 35 H19 -2.7425 0.3913 -1.9283 H 1 noname 0.0276 36 H20 4.5906 3.1027 -1.4655 H 1 noname 0.0575 37 H21 8.0191 2.8458 0.4416 H 1 noname 0.0276 38 H22 7.1402 1.3463 0.0580 H 1 noname 0.0276 39 H23 8.3425 1.9905 -1.0855 H 1 noname 0.0276 40 H24 7.2888 4.9468 -0.8898 H 1 noname 0.0276 41 H25 5.9756 4.6966 -2.0650 H 1 noname 0.0276 42 H26 7.6121 4.0915 -2.4169 H 1 noname 0.0276 @BOND 1 1 3 1 2 1 32 1 3 2 3 1 4 2 4 1 5 2 5 1 6 2 17 1 7 3 6 1 8 3 8 1 9 4 7 1 10 4 18 1 11 4 19 1 12 5 10 1 13 5 20 1 14 5 21 1 15 6 11 1 16 6 22 1 17 6 23 1 18 7 9 1 19 7 24 1 20 7 25 1 21 8 26 1 22 8 27 1 23 8 28 1 24 9 10 2 25 9 12 1 26 10 29 1 27 11 13 1 28 11 30 1 29 11 31 1 30 12 33 1 31 12 34 1 32 12 35 1 33 13 14 2 34 13 36 1 35 14 15 1 36 14 16 1 37 15 40 1 38 15 41 1 39 15 42 1 40 16 37 1 41 16 38 1 42 16 39 1 @SUBSTRUCTURE 1 noname 1