@MOLECULE DB01434 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2533 -1.5462 -1.6592 O.2 1 noname -0.3012 2 C1 -3.6092 -1.1903 -0.6487 C.2 1 noname 0.0933 3 C2 -2.6025 -2.0367 -0.0040 C.2 1 noname 0.0217 4 C3 -3.8039 0.1923 0.0388 C.3 1 noname 0.0107 5 C4 -1.7381 -1.6388 0.9517 C.2 1 noname -0.0360 6 C5 -2.4736 0.7780 0.5724 C.3 1 noname -0.0392 7 C6 -1.7228 -0.2448 1.5033 C.3 1 noname -0.0163 8 C7 -0.8309 -2.7049 1.3910 C.3 1 noname -0.0310 9 C8 -0.2608 0.2335 1.7446 C.3 1 noname -0.0316 10 C9 0.3058 -2.3071 2.3756 C.3 1 noname -0.0461 11 C10 0.7312 -0.8087 2.4085 C.3 1 noname -0.0339 12 C11 0.0198 1.6398 2.3616 C.3 1 noname -0.0486 13 C12 2.0814 -0.4535 1.6912 C.3 1 noname -0.0255 14 C13 1.4731 2.0815 1.9052 C.3 1 noname -0.0403 15 C14 2.5840 0.9728 2.0073 C.3 1 noname 0.0293 16 C15 3.3968 -1.2239 1.8461 C.3 1 noname -0.0423 17 C16 3.6209 0.9800 0.8758 C.2 1 noname 0.1370 18 C17 3.2159 0.9078 3.3992 C.3 1 noname -0.0524 19 C18 4.3308 -0.3826 0.9479 C.3 1 noname 0.0069 20 O2 3.8429 1.9034 0.0630 O.2 1 noname -0.2972 21 H1 -2.4823 -3.0877 -0.2666 H 1 noname 0.0659 22 H2 -4.1430 0.8752 -0.7402 H 1 noname 0.0350 23 H3 -4.4269 0.0123 0.9148 H 1 noname 0.0350 24 H4 -1.8391 0.9285 -0.3011 H 1 noname 0.0277 25 H5 -2.7482 1.6265 1.1991 H 1 noname 0.0277 26 H6 -2.2544 -0.3266 2.4513 H 1 noname 0.0352 27 H7 -1.4791 -3.3931 1.9334 H 1 noname 0.0313 28 H8 -0.3413 -3.0272 0.4720 H 1 noname 0.0313 29 H9 -0.0667 0.3506 0.6785 H 1 noname 0.0312 30 H10 -0.0958 -2.5102 3.3684 H 1 noname 0.0273 31 H11 1.1862 -2.8446 2.0235 H 1 noname 0.0273 32 H12 0.7829 -0.7312 3.4945 H 1 noname 0.0309 33 H13 -0.6895 2.3324 1.9085 H 1 noname 0.0270 34 H14 0.0418 1.5128 3.4440 H 1 noname 0.0270 35 H15 1.6929 -0.7033 0.7039 H 1 noname 0.0316 36 H16 1.3906 2.3084 0.8423 H 1 noname 0.0277 37 H17 1.7775 2.8585 2.6064 H 1 noname 0.0277 38 H18 3.7307 -1.1332 2.8798 H 1 noname 0.0274 39 H19 3.2747 -2.2097 1.3974 H 1 noname 0.0274 40 H20 3.3479 -0.1343 3.6900 H 1 noname 0.0240 41 H21 4.1854 1.4058 3.3816 H 1 noname 0.0240 42 H22 2.5646 1.4058 4.1175 H 1 noname 0.0240 43 H23 5.2743 -0.2434 1.4759 H 1 noname 0.0346 44 H24 4.3245 -0.8190 -0.0509 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 7 6 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 2 23 17 19 1 24 3 21 1 25 4 22 1 26 4 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 @SUBSTRUCTURE 1 noname 1