@MOLECULE 91800208 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.8644 3.0706 2.4256 O.3 1 noname -0.3769 2 O2 -3.3801 -4.2485 -0.3578 O.3 1 noname -0.3930 3 C1 3.4005 0.0066 0.9686 C.3 1 noname -0.0281 4 C2 3.1096 1.4887 1.4301 C.3 1 noname 0.0171 5 C3 2.1431 -0.9338 1.0780 C.3 1 noname -0.0310 6 C4 1.0222 -0.4320 0.0694 C.3 1 noname -0.0143 7 C5 -0.2683 -1.3636 0.2026 C.3 1 noname -0.0315 8 C6 4.5811 2.1151 1.4062 C.3 1 noname 0.1310 9 C7 2.0270 1.9730 0.3825 C.3 1 noname -0.0223 10 C8 0.0703 -2.9190 0.2495 C.3 1 noname -0.0355 11 C9 4.7118 -0.3925 1.6662 C.3 1 noname -0.0457 12 C10 2.4643 -2.4589 0.9519 C.3 1 noname -0.0493 13 C11 0.8380 1.0807 0.1910 C.2 1 noname -0.0822 14 C12 5.5315 0.9130 1.7181 C.3 1 noname -0.0118 15 C13 1.2057 -3.3184 1.2272 C.3 1 noname -0.0497 16 C14 2.4593 1.6225 2.8798 C.3 1 noname -0.0461 17 C15 -1.4019 -1.1417 -0.9033 C.3 1 noname -0.0471 18 C16 -1.1896 -3.8011 0.5465 C.3 1 noname -0.0239 19 C17 -2.3470 -2.3225 -1.2105 C.3 1 noname -0.0267 20 C18 -2.5273 -3.2000 0.0457 C.3 1 noname 0.0544 21 C19 2.1036 3.0305 3.4143 C.3 1 noname -0.0647 22 C20 4.9854 2.7909 0.2638 C.1 1 noname -0.0869 23 C21 -0.3473 1.7108 0.1099 C.2 1 noname -0.0903 24 C22 5.4283 3.3535 -0.6928 C.1 1 noname -0.1011 25 H1 3.6636 0.0099 -0.1012 H 1 noname 0.0313 26 H2 1.7290 -0.8601 2.0797 H 1 noname 0.0312 27 H3 1.4242 -0.6095 -0.9369 H 1 noname 0.0354 28 H4 -0.6787 -1.1052 1.1915 H 1 noname 0.0312 29 H5 0.4084 -3.2145 -0.7499 H 1 noname 0.0306 30 H6 1.6917 2.9719 0.6700 H 1 noname 0.0319 31 H7 2.5002 2.1312 -0.5848 H 1 noname 0.0319 32 H8 4.5144 -0.7771 2.6707 H 1 noname 0.0271 33 H9 5.2543 -1.1557 1.0959 H 1 noname 0.0271 34 H10 2.8593 -2.6831 -0.0413 H 1 noname 0.0270 35 H11 3.2175 -2.7500 1.6890 H 1 noname 0.0270 36 H12 6.3675 0.8505 1.0145 H 1 noname 0.0306 37 H13 5.9750 0.9885 2.7129 H 1 noname 0.0306 38 H14 0.8849 -3.1835 2.2686 H 1 noname 0.0269 39 H15 1.4607 -4.3789 1.0941 H 1 noname 0.0269 40 H16 1.5004 1.1159 2.9346 H 1 noname 0.0271 41 H17 3.1020 1.1542 3.6197 H 1 noname 0.0271 42 H18 -2.1233 -0.4189 -0.5753 H 1 noname 0.0270 43 H19 -0.9620 -0.8116 -1.8444 H 1 noname 0.0270 44 H20 -1.0507 -4.7910 0.1119 H 1 noname 0.0296 45 H21 -1.2977 -3.9225 1.6243 H 1 noname 0.0296 46 H22 -3.3166 -1.9388 -1.5278 H 1 noname 0.0293 47 H23 -1.8889 -2.9432 -1.9806 H 1 noname 0.0293 48 H24 -3.0041 -2.6453 0.8633 H 1 noname 0.0600 49 H25 1.6717 2.9422 4.4112 H 1 noname 0.0231 50 H26 1.3822 3.5011 2.7463 H 1 noname 0.0231 51 H27 3.0061 3.6398 3.4619 H 1 noname 0.0231 52 H28 5.7845 3.3925 2.3251 H 1 noname 0.2121 53 H29 -0.4360 2.6947 0.1592 H 1 noname 0.0537 54 H30 -1.1780 1.2378 -0.0027 H 1 noname 0.0537 55 H31 -3.5494 -4.8429 0.4027 H 1 noname 0.2104 56 H32 5.7914 3.7712 -1.4269 H 1 noname 0.1238 @BOND 1 8 1 1 2 1 52 1 3 20 2 1 4 2 55 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 25 1 9 4 8 1 10 4 9 1 11 4 16 1 12 5 6 1 13 5 12 1 14 5 26 1 15 6 7 1 16 6 13 1 17 6 27 1 18 7 10 1 19 7 17 1 20 7 28 1 21 8 14 1 22 8 22 1 23 9 13 1 24 9 30 1 25 9 31 1 26 10 15 1 27 10 18 1 28 10 29 1 29 11 14 1 30 11 32 1 31 11 33 1 32 12 15 1 33 12 34 1 34 12 35 1 35 13 23 2 36 14 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 16 21 1 41 16 40 1 42 16 41 1 43 17 19 1 44 17 42 1 45 17 43 1 46 18 20 1 47 18 44 1 48 18 45 1 49 19 20 1 50 19 46 1 51 19 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 21 51 1 56 22 24 3 57 23 53 1 58 23 54 1 59 24 56 1 @SUBSTRUCTURE 1 noname 1