@MOLECULE 72941981 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.6613 6.2551 2.6300 O.3 1 noname -0.3328 2 O2 1.7538 6.9477 1.6068 O.3 1 noname -0.2542 3 O3 6.1318 8.5566 0.1499 O.3 1 noname -0.3873 4 O4 4.0203 6.8999 -0.9328 O.3 1 noname -0.3849 5 O5 6.8036 7.4466 2.9164 O.3 1 noname -0.3869 6 O6 2.4701 8.1122 4.5337 O.3 1 noname -0.2098 7 O7 3.6416 9.5331 3.2372 O.2 1 noname -0.2442 8 O8 -0.7549 8.0091 -3.1783 O.3 1 noname -0.2874 9 C1 5.4348 7.5768 0.9053 C.3 1 noname 0.1139 10 C2 3.9963 7.4492 0.3764 C.3 1 noname 0.1338 11 C3 5.5540 7.9104 2.4266 C.3 1 noname 0.1186 12 C4 3.1141 6.5380 1.3125 C.3 1 noname 0.1928 13 C5 4.4031 7.3113 3.2898 C.3 1 noname 0.1743 14 C6 0.2914 10.2042 -1.7365 C.3 1 noname 0.0284 15 C7 0.3265 8.8435 -1.2086 C.2 1 noname -0.0155 16 C8 3.4861 8.3765 3.6849 C.2 1 noname 0.1515 17 C9 0.9693 7.2183 0.5221 C.2 1 noname -0.0120 18 C10 0.9179 8.5754 0.0594 C.2 1 noname -0.0202 19 C11 1.5538 10.4641 -2.5609 C.3 1 noname -0.0560 20 C12 0.2260 11.1998 -0.5765 C.3 1 noname -0.0560 21 C13 -0.9422 10.3749 -2.6252 C.3 1 noname -0.0560 22 C14 -0.2335 7.7582 -1.9585 C.2 1 noname -0.0146 23 C15 0.3365 6.1441 -0.1906 C.2 1 noname -0.0258 24 C16 -0.2589 6.4193 -1.4589 C.2 1 noname -0.0224 25 H1 5.9300 6.6198 0.7405 H 1 noname 0.0658 26 H2 3.5584 8.4472 0.3967 H 1 noname 0.0682 27 H3 5.4903 8.9926 2.5398 H 1 noname 0.0662 28 H4 3.0833 5.5867 0.7849 H 1 noname 0.0956 29 H5 4.8064 6.9420 4.2327 H 1 noname 0.0743 30 H6 7.0484 8.6378 0.4869 H 1 noname 0.2106 31 H7 4.5349 7.4878 -1.5244 H 1 noname 0.2108 32 H8 7.5299 7.8870 2.4275 H 1 noname 0.2107 33 H9 1.2973 9.3332 0.6271 H 1 noname 0.0654 34 H10 1.5277 11.4800 -2.9551 H 1 noname 0.0239 35 H11 1.6005 9.7549 -3.3873 H 1 noname 0.0239 36 H12 2.4327 10.3426 -1.9278 H 1 noname 0.0239 37 H13 0.1998 12.2157 -0.9706 H 1 noname 0.0239 38 H14 -0.9684 11.3908 -3.0194 H 1 noname 0.0239 39 H15 -1.8416 10.1897 -2.0379 H 1 noname 0.0239 40 H16 -0.8956 9.6656 -3.4516 H 1 noname 0.0239 41 H17 -0.6734 11.0146 0.0109 H 1 noname 0.0239 42 H18 1.1049 11.0782 0.0566 H 1 noname 0.0239 43 H19 0.3128 5.2028 0.2016 H 1 noname 0.0651 44 H20 -0.6951 5.6725 -1.9997 H 1 noname 0.0651 45 H21 1.6369 8.6247 4.4754 H 1 noname 0.2214 46 H22 -1.0966 7.1760 -3.5651 H 1 noname 0.2182 @BOND 1 1 12 1 2 1 13 1 3 12 2 1 4 2 17 1 5 9 3 1 6 3 30 1 7 10 4 1 8 4 31 1 9 11 5 1 10 5 32 1 11 6 16 1 12 6 45 1 13 7 16 2 14 8 22 1 15 8 46 1 16 9 10 1 17 9 11 1 18 9 25 1 19 10 12 1 20 10 26 1 21 11 13 1 22 11 27 1 23 12 28 1 24 13 16 1 25 13 29 1 26 14 15 1 27 14 19 1 28 14 20 1 29 14 21 1 30 15 18 1 31 15 22 2 32 17 18 2 33 17 23 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 41 1 40 20 42 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 24 1 45 23 24 2 46 23 43 1 47 24 44 1 @SUBSTRUCTURE 1 noname 1