@MOLECULE 119058032 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5326 3.4236 2.2074 O.2 1 noname -0.2886 2 O2 1.4060 4.2731 0.6924 O.3 1 noname -0.2380 3 O3 3.1597 2.7191 0.8067 O.3 1 noname -0.2443 4 N1 -2.7583 5.4762 0.4978 N.3 1 noname -0.2932 5 C1 -1.5417 4.6040 0.3141 C.3 1 noname 0.0735 6 C2 -2.7639 6.3095 1.7342 C.3 1 noname -0.0010 7 C3 -2.9303 6.5894 -0.4776 C.3 1 noname -0.0010 8 C4 -4.0450 7.1260 1.5528 C.3 1 noname -0.0392 9 C5 -4.0444 7.4752 0.0659 C.3 1 noname -0.0392 10 C6 -1.4844 3.8152 -1.0211 C.3 1 noname -0.0303 11 C7 -1.5366 3.5558 1.4637 C.2 1 noname 0.1151 12 C8 -2.6993 2.8903 -1.1196 C.3 1 noname -0.0542 13 C9 -0.3520 2.7310 1.6590 C.2 1 noname 0.0205 14 C10 -2.6428 2.1127 -2.4360 C.3 1 noname -0.0653 15 C11 0.9618 3.1076 1.2198 C.2 1 noname 0.0667 16 C12 -0.5618 1.4515 2.2324 C.2 1 noname -0.0198 17 C13 2.0115 2.1910 1.2995 C.2 1 noname 0.0416 18 C14 0.5181 0.5316 2.3381 C.2 1 noname -0.0488 19 C15 1.8052 0.8932 1.8662 C.2 1 noname -0.0007 20 C16 2.6832 3.9138 0.1611 C.3 1 noname 0.1587 21 H1 -0.6929 5.2783 0.3579 H 1 noname 0.0553 22 H2 -3.2282 6.1829 -1.4441 H 1 noname 0.0430 23 H3 -1.9951 7.1461 -0.5371 H 1 noname 0.0430 24 H4 -2.8648 5.6643 2.6068 H 1 noname 0.0430 25 H5 -1.8766 6.9421 1.7582 H 1 noname 0.0430 26 H6 -4.9945 7.1773 -0.3777 H 1 noname 0.0280 27 H7 -4.9091 6.5012 1.7789 H 1 noname 0.0280 28 H8 -4.1278 8.0004 2.1982 H 1 noname 0.0280 29 H9 -3.8113 8.5203 -0.1375 H 1 noname 0.0280 30 H10 -1.4916 4.5147 -1.8570 H 1 noname 0.0287 31 H11 -0.5715 3.2205 -1.0529 H 1 noname 0.0287 32 H12 -3.6122 3.4851 -1.0878 H 1 noname 0.0264 33 H13 -2.6921 2.1908 -0.2838 H 1 noname 0.0264 34 H14 -3.5083 1.4538 -2.5062 H 1 noname 0.0230 35 H15 -2.6500 2.8122 -3.2719 H 1 noname 0.0230 36 H16 -1.7299 1.5180 -2.4678 H 1 noname 0.0230 37 H17 -1.4883 1.1902 2.5696 H 1 noname 0.0631 38 H18 0.3665 -0.3877 2.7532 H 1 noname 0.0623 39 H19 2.5795 0.2324 1.9303 H 1 noname 0.0651 40 H20 2.5940 3.7368 -0.9107 H 1 noname 0.0892 41 H21 3.3975 4.7303 0.2671 H 1 noname 0.0892 @BOND 1 1 11 2 2 2 15 1 3 2 20 1 4 3 17 1 5 3 20 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 10 1 10 5 11 1 11 5 21 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 9 1 16 7 22 1 17 7 23 1 18 8 9 1 19 8 27 1 20 8 28 1 21 9 26 1 22 9 29 1 23 10 12 1 24 10 30 1 25 10 31 1 26 11 13 1 27 12 14 1 28 12 32 1 29 12 33 1 30 13 15 2 31 13 16 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 17 1 36 16 18 2 37 16 37 1 38 17 19 2 39 18 19 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1