@MOLECULE 91865027 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7319 4.8334 -2.5662 O.3 1 noname -0.3686 2 O2 -1.7559 7.1980 -4.0991 O.3 1 noname -0.3876 3 C1 -1.3621 3.7557 -1.7198 C.3 1 noname 0.0693 4 C2 -2.0424 3.8471 -0.2676 C.3 1 noname -0.0086 5 C3 0.1824 3.8391 -1.7131 C.3 1 noname -0.0213 6 C4 -0.8190 5.8955 -2.3015 C.3 1 noname 0.0866 7 C5 0.4970 5.3252 -1.7514 C.3 1 noname -0.0212 8 C6 -3.5822 4.0646 -0.2560 C.3 1 noname -0.0437 9 C7 -1.6332 2.7480 0.7811 C.3 1 noname -0.0292 10 C8 -0.5407 6.6632 -3.5954 C.3 1 noname 0.0854 11 C9 -1.6490 2.4806 -2.5351 C.3 1 noname -0.0355 12 C10 -4.3919 2.7344 -0.4343 C.3 1 noname -0.0319 13 C11 -2.4558 1.5503 0.6501 C.2 1 noname -0.0824 14 C12 -3.6932 1.5629 0.1071 C.2 1 noname -0.0800 15 C13 0.4392 7.8033 -3.3113 C.3 1 noname -0.0338 16 C14 0.0669 5.7145 -4.6307 C.3 1 noname -0.0338 17 C15 -4.3887 0.3145 0.0551 C.3 1 noname -0.0439 18 H1 -1.6835 4.7606 0.1981 H 1 noname 0.0335 19 H2 0.5759 3.3612 -2.6102 H 1 noname 0.0297 20 H3 0.6270 3.3371 -0.8539 H 1 noname 0.0297 21 H4 -1.2576 6.5224 -1.5252 H 1 noname 0.0633 22 H5 0.6546 5.6895 -0.7362 H 1 noname 0.0295 23 H6 1.3601 5.5036 -2.3927 H 1 noname 0.0295 24 H7 -3.8561 4.7652 -1.0448 H 1 noname 0.0274 25 H8 -3.8333 4.4502 0.7320 H 1 noname 0.0274 26 H9 -1.7360 3.1509 1.7886 H 1 noname 0.0313 27 H10 -0.5743 2.4961 0.7221 H 1 noname 0.0313 28 H11 -1.3866 1.6040 -1.9429 H 1 noname 0.0260 29 H12 -2.7081 2.4431 -2.7901 H 1 noname 0.0260 30 H13 -1.0553 2.4926 -3.4492 H 1 noname 0.0260 31 H14 -5.3639 2.8332 0.0490 H 1 noname 0.0312 32 H15 -4.5879 2.5242 -1.4857 H 1 noname 0.0312 33 H16 -2.0908 0.6889 0.9738 H 1 noname 0.0575 34 H17 1.3720 7.3928 -2.9246 H 1 noname 0.0260 35 H18 0.0064 8.4791 -2.5738 H 1 noname 0.0260 36 H19 0.6375 8.3502 -4.2331 H 1 noname 0.0260 37 H20 0.9996 5.3040 -4.2440 H 1 noname 0.0260 38 H21 -0.6313 4.9023 -4.8331 H 1 noname 0.0260 39 H22 0.2651 6.2614 -5.5525 H 1 noname 0.0260 40 H23 -2.1451 7.8056 -3.4360 H 1 noname 0.2109 41 H24 -5.3165 0.3917 0.6220 H 1 noname 0.0276 42 H25 -4.6160 0.0682 -0.9821 H 1 noname 0.0276 43 H26 -3.7637 -0.4678 0.4858 H 1 noname 0.0276 @BOND 1 1 3 1 2 1 6 1 3 2 10 1 4 2 40 1 5 3 4 1 6 3 5 1 7 3 11 1 8 4 8 1 9 4 9 1 10 4 18 1 11 5 7 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 10 1 16 6 21 1 17 7 22 1 18 7 23 1 19 8 12 1 20 8 24 1 21 8 25 1 22 9 13 1 23 9 26 1 24 9 27 1 25 10 15 1 26 10 16 1 27 11 28 1 28 11 29 1 29 11 30 1 30 12 14 1 31 12 31 1 32 12 32 1 33 13 14 2 34 13 33 1 35 14 17 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 41 1 43 17 42 1 44 17 43 1 @SUBSTRUCTURE 1 noname 1