@MOLECULE 101293626 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.1248 -0.1764 -1.2491 O.3 1 noname -0.3804 2 O2 -2.0714 -0.6930 0.9149 O.2 1 noname -0.2903 3 O3 4.3898 -1.5580 0.8866 O.3 1 noname -0.3956 4 C1 1.5911 -0.1707 0.7020 C.3 1 noname 0.0131 5 C2 0.1103 0.1448 0.1721 C.3 1 noname 0.1377 6 C3 -0.3826 1.6812 0.3410 C.3 1 noname 0.0016 7 C4 2.5773 0.8084 -0.0813 C.3 1 noname -0.0439 8 C5 1.9102 -1.7343 0.4098 C.3 1 noname 0.0117 9 C6 0.8333 2.6885 0.4836 C.3 1 noname -0.0449 10 C7 2.1256 2.3019 -0.2551 C.3 1 noname -0.0520 11 C8 1.7707 0.1068 2.2582 C.3 1 noname -0.0557 12 C9 -0.8559 -0.9024 0.6873 C.2 1 noname 0.1079 13 C10 0.7507 -2.6614 0.6409 C.2 1 noname -0.0331 14 C11 -1.2517 2.1359 -0.8997 C.3 1 noname -0.0567 15 C12 -1.2796 1.9431 1.6192 C.3 1 noname -0.0567 16 C13 3.2025 -2.2983 1.1299 C.3 1 noname 0.0504 17 C14 -0.5086 -2.2227 0.8187 C.2 1 noname 0.0319 18 C15 0.9287 -4.1227 0.6373 C.3 1 noname -0.0431 19 H1 2.7860 0.4240 -1.0850 H 1 noname 0.0273 20 H2 3.5509 0.8447 0.4182 H 1 noname 0.0273 21 H3 2.1208 -1.8225 -0.6647 H 1 noname 0.0379 22 H4 0.5468 3.6837 0.1585 H 1 noname 0.0273 23 H5 1.1031 2.8619 1.5242 H 1 noname 0.0273 24 H6 2.0308 2.5496 -1.3141 H 1 noname 0.0267 25 H7 2.9025 2.9608 0.1518 H 1 noname 0.0267 26 H8 2.8186 -0.0366 2.5406 H 1 noname 0.0237 27 H9 1.1786 -0.5898 2.8487 H 1 noname 0.0237 28 H10 1.5071 1.0996 2.6021 H 1 noname 0.0237 29 H11 -1.6141 3.1567 -0.8001 H 1 noname 0.0237 30 H12 -2.1169 1.4850 -1.0266 H 1 noname 0.0237 31 H13 -0.6749 2.0983 -1.8222 H 1 noname 0.0237 32 H14 -1.4126 3.0129 1.8053 H 1 noname 0.0237 33 H15 -2.2745 1.5100 1.5674 H 1 noname 0.0237 34 H16 -0.8145 1.5308 2.5137 H 1 noname 0.0237 35 H17 3.0199 -2.3302 2.2127 H 1 noname 0.0569 36 H18 3.4758 -3.2997 0.7909 H 1 noname 0.0569 37 H19 -1.2322 -2.8742 1.0278 H 1 noname 0.0660 38 H20 0.2859 -1.1414 -1.3594 H 1 noname 0.2115 39 H21 1.3758 -4.4060 -0.3200 H 1 noname 0.0276 40 H22 0.0088 -4.7162 0.7555 H 1 noname 0.0276 41 H23 1.5797 -4.4103 1.4660 H 1 noname 0.0276 42 H24 4.1973 -0.6496 1.2197 H 1 noname 0.2100 @BOND 1 5 1 1 2 1 38 1 3 2 12 2 4 3 16 1 5 3 42 1 6 4 5 1 7 4 7 1 8 4 8 1 9 4 11 1 10 5 6 1 11 5 12 1 12 6 9 1 13 6 14 1 14 6 15 1 15 7 10 1 16 7 19 1 17 7 20 1 18 8 13 1 19 8 16 1 20 8 21 1 21 9 10 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 17 1 30 13 17 2 31 13 18 1 32 14 29 1 33 14 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 18 39 1 42 18 40 1 43 18 41 1 @SUBSTRUCTURE 1 noname 1