@MOLECULE 71587349 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.1204 -3.4362 0.2635 O.3 1 noname 0.0000 2 O2 3.0553 -1.3698 0.0489 O.2 1 noname 0.0000 3 N1 -2.4711 3.0554 0.2418 N.3 1 noname 0.0000 4 N2 1.2360 -0.0571 0.0691 N.3 1 noname 0.0000 5 C1 -2.0671 1.6890 -0.0858 C.3 1 noname 0.0000 6 C2 -0.5681 1.5245 0.1732 C.3 1 noname 0.0000 7 C3 -3.9034 3.2126 -0.0057 C.3 1 noname 0.0000 8 C4 -1.7261 3.9971 -0.5923 C.3 1 noname 0.0000 9 C5 -2.1878 3.3228 1.6509 C.3 1 noname 0.0000 10 C6 -0.1453 0.0946 -0.1696 C.3 1 noname 0.0000 11 C7 1.8307 -1.2353 -0.1627 C.2 1 noname 0.0000 12 C8 1.0482 -2.3621 -0.6624 C.3 1 noname 0.0000 13 C9 1.6092 -2.8138 -2.0123 C.3 1 noname 0.0000 14 H1 -2.6225 0.9869 0.5360 H 1 noname 0.0000 15 H2 -2.2783 1.4897 -1.1364 H 1 noname 0.0000 16 H3 -0.3569 1.7238 1.2238 H 1 noname 0.0000 17 H4 -0.0127 2.2266 -0.4486 H 1 noname 0.0000 18 H5 -4.2046 4.2313 0.2385 H 1 noname 0.0000 19 H6 -4.4588 2.5105 0.6161 H 1 noname 0.0000 20 H7 -4.1146 3.0133 -1.0563 H 1 noname 0.0000 21 H8 -2.0274 5.0158 -0.3481 H 1 noname 0.0000 22 H9 -1.9373 3.7977 -1.6429 H 1 noname 0.0000 23 H10 -0.6583 3.8799 -0.4078 H 1 noname 0.0000 24 H11 -2.4891 4.3414 1.8951 H 1 noname 0.0000 25 H12 -2.7432 2.6207 2.2728 H 1 noname 0.0000 26 H13 -1.1200 3.2055 1.8355 H 1 noname 0.0000 27 H14 -0.7007 -0.6075 0.4523 H 1 noname 0.0000 28 H15 -0.3565 -0.1048 -1.2202 H 1 noname 0.0000 29 H16 1.7559 0.6915 0.4012 H 1 noname 0.0000 30 H17 0.0089 -2.0570 -0.7846 H 1 noname 0.0000 31 H18 1.5537 -1.9892 -2.7231 H 1 noname 0.0000 32 H19 1.0250 -3.6550 -2.3854 H 1 noname 0.0000 33 H20 2.6484 -3.1189 -1.8901 H 1 noname 0.0000 34 H21 0.7611 -3.1469 1.1281 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 34 1 3 2 11 2 4 3 5 1 5 3 7 1 6 3 8 1 7 3 9 1 8 4 10 1 9 4 11 1 10 4 29 1 11 5 6 1 12 5 14 1 13 5 15 1 14 6 10 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 12 13 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 @SUBSTRUCTURE 1 noname 1