@MOLECULE 71749084 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 0.3704 -0.8601 1.9739 O.3 1 noname -0.2743 2 O2 -4.6855 0.1732 4.1155 O.3 1 noname -0.2881 3 O3 2.5275 -0.6443 -3.4082 O.3 1 noname -0.1949 4 O4 -1.1063 -1.3926 -0.5252 O.3 1 noname -0.2082 5 O5 -0.7364 0.2063 -1.8621 O.2 1 noname -0.2440 6 N1 1.4707 -0.6578 -2.6688 N.2 1 noname -0.1658 7 C1 1.9254 -2.2760 0.7571 C.2 1 noname -0.0020 8 C2 0.6988 -2.1819 1.5435 C.3 1 noname 0.0791 9 C3 2.1227 -1.7010 -0.5534 C.2 1 noname -0.0101 10 C4 -0.8868 -0.6399 2.5270 C.2 1 noname -0.0210 11 C5 -1.1216 0.5762 3.2382 C.2 1 noname -0.0189 12 C6 2.8908 -3.0055 1.4958 C.2 1 noname -0.0361 13 C7 3.4658 -1.8948 -0.9764 C.2 1 noname -0.0160 14 C8 4.1468 -3.2209 0.9377 C.2 1 noname -0.0355 15 C9 -1.9827 -1.5392 2.3779 C.2 1 noname -0.0230 16 C10 1.1806 -1.0373 -1.4501 C.2 1 noname 0.1107 17 C11 -2.4070 0.8415 3.7761 C.2 1 noname -0.0293 18 C12 4.4224 -2.6905 -0.3109 C.2 1 noname -0.0474 19 C13 -0.0591 1.5926 3.4264 C.3 1 noname 0.0113 20 C14 -3.4586 -0.0780 3.6058 C.2 1 noname -0.0156 21 C15 -3.2465 -1.2658 2.8982 C.2 1 noname -0.0327 22 C16 -0.1834 -0.7383 -1.2438 C.2 1 noname 0.1340 23 C17 2.5378 -1.7607 -4.3124 C.3 1 noname 0.0662 24 H1 -0.1321 -2.5946 0.9714 H 1 noname 0.0623 25 H2 0.8204 -2.7469 2.4676 H 1 noname 0.0623 26 H3 2.7463 -3.3906 2.4405 H 1 noname 0.0626 27 H4 3.8256 -1.4382 -1.7961 H 1 noname 0.0629 28 H5 -1.8854 -2.4205 1.8752 H 1 noname 0.0651 29 H6 4.8478 -3.7665 1.4477 H 1 noname 0.0622 30 H7 -2.6072 1.7044 4.2908 H 1 noname 0.0653 31 H8 5.3395 -2.8699 -0.7421 H 1 noname 0.0622 32 H9 0.2858 1.9421 2.4533 H 1 noname 0.0280 33 H10 -0.4572 2.4335 3.9943 H 1 noname 0.0280 34 H11 0.7753 1.1495 3.9700 H 1 noname 0.0280 35 H12 -4.0031 -1.9383 2.7529 H 1 noname 0.0650 36 H13 -4.6771 1.0384 4.5757 H 1 noname 0.2181 37 H14 -2.0160 -0.9974 -0.4585 H 1 noname 0.2217 38 H15 3.4395 -1.7249 -4.9237 H 1 noname 0.0558 39 H16 1.6599 -1.7145 -4.9567 H 1 noname 0.0558 40 H17 2.5218 -2.6899 -3.7426 H 1 noname 0.0558 @BOND 1 1 8 1 2 1 10 1 3 2 20 1 4 2 36 1 5 3 6 1 6 3 23 1 7 4 22 1 8 4 37 1 9 5 22 2 10 6 16 2 11 7 8 1 12 7 9 1 13 7 12 2 14 8 24 1 15 8 25 1 16 9 13 2 17 9 16 1 18 10 11 2 19 10 15 1 20 11 17 1 21 11 19 1 22 12 14 1 23 12 26 1 24 13 18 1 25 13 27 1 26 14 18 2 27 14 29 1 28 15 21 2 29 15 28 1 30 16 22 1 31 17 20 2 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 21 1 38 21 35 1 39 23 38 1 40 23 39 1 41 23 40 1 @SUBSTRUCTURE 1 noname 1