@MOLECULE 71587790 42 41 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6787 1.3346 -0.1768 O.3 1 noname -0.2071 2 O2 -3.5296 2.6168 -0.2288 O.2 1 noname -0.2542 3 C1 1.5225 -0.5313 0.3918 C.3 1 noname -0.0420 4 C2 2.2288 -1.6253 -0.4115 C.3 1 noname -0.0503 5 C3 0.2285 -0.1309 -0.3197 C.3 1 noname -0.0264 6 C4 2.5577 -1.0992 -1.8101 C.3 1 noname -0.0493 7 C5 1.1936 -1.0574 1.7904 C.3 1 noname -0.0624 8 C6 3.2640 -2.1931 -2.6134 C.3 1 noname -0.0325 9 C7 -0.4778 0.9630 0.4836 C.3 1 noname 0.0566 10 C8 3.5714 -1.7014 -3.9206 C.2 1 noname -0.0872 11 C9 4.2373 -2.5452 -4.8636 C.3 1 noname -0.0442 12 C10 -2.4724 2.2897 0.3526 C.2 1 noname 0.1399 13 C11 -2.0961 2.9405 1.6041 C.3 1 noname 0.0334 14 C12 3.2378 -0.4592 -4.2592 C.2 1 noname -0.0933 15 C13 -3.1843 2.6986 2.6521 C.3 1 noname -0.0468 16 C14 -2.7900 3.3806 3.9636 C.3 1 noname -0.0649 17 H1 2.1754 0.3375 0.4747 H 1 noname 0.0300 18 H2 1.5759 -2.4941 -0.4944 H 1 noname 0.0269 19 H3 3.1506 -1.9105 0.0954 H 1 noname 0.0269 20 H4 -0.4244 -0.9998 -0.4026 H 1 noname 0.0293 21 H5 0.4628 0.2438 -1.3161 H 1 noname 0.0293 22 H6 1.6358 -0.8139 -2.3170 H 1 noname 0.0270 23 H7 3.2106 -0.2303 -1.7272 H 1 noname 0.0270 24 H8 0.6904 -0.2781 2.3627 H 1 noname 0.0233 25 H9 0.5407 -1.9263 1.7075 H 1 noname 0.0233 26 H10 2.1154 -1.3427 2.2973 H 1 noname 0.0233 27 H11 2.6111 -3.0620 -2.6963 H 1 noname 0.0312 28 H12 4.1858 -2.4783 -2.1065 H 1 noname 0.0312 29 H13 -0.7121 0.5882 1.4799 H 1 noname 0.0573 30 H14 0.1751 1.8318 0.5665 H 1 noname 0.0573 31 H15 3.6298 -3.4305 -5.0514 H 1 noname 0.0276 32 H16 4.3853 -2.0015 -5.7966 H 1 noname 0.0276 33 H17 5.2045 -2.8469 -4.4616 H 1 noname 0.0276 34 H18 -1.9842 4.0118 1.4372 H 1 noname 0.0372 35 H19 -1.1519 2.5274 1.9589 H 1 noname 0.0372 36 H20 3.4506 -0.1188 -5.1642 H 1 noname 0.0537 37 H21 2.7768 0.1250 -3.6064 H 1 noname 0.0537 38 H22 -4.1286 3.1116 2.2973 H 1 noname 0.0269 39 H23 -3.2963 1.6273 2.8190 H 1 noname 0.0269 40 H24 -3.5653 3.2083 4.7102 H 1 noname 0.0230 41 H25 -2.6781 4.4519 3.7967 H 1 noname 0.0230 42 H26 -1.8457 2.9675 4.3184 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 12 1 3 2 12 2 4 3 4 1 5 3 5 1 6 3 7 1 7 3 17 1 8 4 6 1 9 4 18 1 10 4 19 1 11 5 9 1 12 5 20 1 13 5 21 1 14 6 8 1 15 6 22 1 16 6 23 1 17 7 24 1 18 7 25 1 19 7 26 1 20 8 10 1 21 8 27 1 22 8 28 1 23 9 29 1 24 9 30 1 25 10 11 1 26 10 14 2 27 11 31 1 28 11 32 1 29 11 33 1 30 12 13 1 31 13 15 1 32 13 34 1 33 13 35 1 34 14 36 1 35 14 37 1 36 15 16 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 @SUBSTRUCTURE 1 noname 1