@MOLECULE 86278158 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 1.3840 -0.9732 -0.9328 O.3 1 noname -0.2748 2 O2 -1.2721 0.9185 -1.4894 O.3 1 noname -0.2179 3 O3 -1.1023 -0.8764 -2.9787 O.2 1 noname -0.2578 4 C1 -0.0803 -0.4564 0.9151 C.2 1 noname -0.0155 5 C2 -1.6907 -1.4363 -0.7272 C.2 1 noname 0.0490 6 C3 -2.6446 -2.4924 -1.0113 C.2 1 noname -0.0351 7 C4 -1.0891 -1.3229 0.4808 C.2 1 noname 0.0108 8 C5 1.0423 -0.1640 0.0978 C.2 1 noname 0.0093 9 C6 -0.1740 0.1813 2.1814 C.2 1 noname -0.0413 10 C7 -3.1477 -2.7442 -2.3225 C.2 1 noname -0.0350 11 C8 -3.1465 -3.4144 -0.0176 C.2 1 noname -0.0350 12 C9 1.8153 0.9765 0.3590 C.2 1 noname -0.0288 13 C10 0.7275 1.1962 2.5350 C.2 1 noname -0.0704 14 C11 1.6577 1.6611 1.5752 C.2 1 noname -0.0524 15 C12 -4.0656 -3.7633 -2.6250 C.2 1 noname -0.0539 16 C13 -4.0569 -4.4468 -0.3177 C.2 1 noname -0.0539 17 C14 -4.5261 -4.6212 -1.6247 C.2 1 noname -0.0492 18 C15 -1.3359 -0.4760 -1.8178 C.2 1 noname 0.0987 19 C16 2.2858 -1.9692 -0.4736 C.3 1 noname 0.0423 20 H1 -1.3645 -1.9200 1.2004 H 1 noname 0.0638 21 H2 -0.9132 -0.0658 2.8383 H 1 noname 0.0629 22 H3 -2.8085 -2.2008 -3.1206 H 1 noname 0.0629 23 H4 -2.8330 -3.3951 0.9578 H 1 noname 0.0629 24 H5 2.4578 1.3387 -0.3564 H 1 noname 0.0650 25 H6 0.6379 1.6597 3.4532 H 1 noname 0.0622 26 H7 2.2380 2.4704 1.7952 H 1 noname 0.0623 27 H8 -4.3893 -3.8833 -3.5863 H 1 noname 0.0622 28 H9 -4.3768 -5.0822 0.4196 H 1 noname 0.0622 29 H10 -5.2111 -5.3431 -1.8403 H 1 noname 0.0622 30 H11 2.5609 -2.6206 -1.3031 H 1 noname 0.0535 31 H12 1.8081 -2.5592 0.3087 H 1 noname 0.0535 32 H13 3.1808 -1.4925 -0.0737 H 1 noname 0.0535 33 H14 -0.6594 1.5089 -1.9756 H 1 noname 0.2216 @BOND 1 1 8 1 2 1 19 1 3 2 18 1 4 2 33 1 5 3 18 2 6 4 7 1 7 4 8 1 8 4 9 2 9 5 6 1 10 5 7 2 11 5 18 1 12 6 10 2 13 6 11 1 14 7 20 1 15 8 12 2 16 9 13 1 17 9 21 1 18 10 15 1 19 10 22 1 20 11 16 2 21 11 23 1 22 12 14 1 23 12 24 1 24 13 14 2 25 13 25 1 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 32 19 30 1 33 19 31 1 34 19 32 1 @SUBSTRUCTURE 1 noname 1