@MOLECULE 71407471 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.5295 -0.9440 -0.3670 O.3 1 noname -0.3782 2 O2 0.3198 -1.1623 -2.2289 O.3 1 noname -0.1976 3 O3 -1.5489 1.1982 1.0899 O.3 1 noname -0.2063 4 O4 1.1160 0.8817 -2.7392 O.2 1 noname -0.2419 5 O5 -0.3267 1.8841 -0.6732 O.2 1 noname -0.2531 6 O6 3.5569 2.7109 1.1861 O.3 1 noname -0.2180 7 O7 2.7607 0.6668 1.6963 O.2 1 noname -0.2548 8 C1 1.5866 0.0971 -0.5754 C.3 1 noname 0.1684 9 C2 0.4862 0.0081 0.4840 C.3 1 noname 0.0727 10 C3 2.2900 1.4515 -0.4675 C.3 1 noname 0.0725 11 C4 0.9958 -0.0401 -1.9034 C.2 1 noname 0.1572 12 C5 -0.4833 1.0785 0.2697 C.2 1 noname 0.1416 13 C6 -0.7463 -1.1028 -3.1650 C.3 1 noname 0.0565 14 C7 -2.0388 -1.5761 -2.4969 C.3 1 noname -0.0292 15 C8 -3.8041 1.7642 1.7219 C.3 1 noname -0.0292 16 C9 -2.7661 1.7396 0.5981 C.3 1 noname 0.0564 17 C10 -3.1874 -1.5118 -3.5055 C.3 1 noname -0.0539 18 C11 -5.1156 2.3475 1.1920 C.3 1 noname -0.0539 19 C12 2.8808 1.5886 0.8606 C.2 1 noname 0.1365 20 C13 -4.4799 -1.9851 -2.8374 C.3 1 noname -0.0653 21 C14 -6.1536 2.3721 2.3158 C.3 1 noname -0.0653 22 H1 -0.0150 -0.9568 0.4071 H 1 noname 0.0408 23 H2 0.9273 0.1105 1.4755 H 1 noname 0.0408 24 H3 1.5662 2.2506 -0.6274 H 1 noname 0.0408 25 H4 3.0740 1.5148 -1.2222 H 1 noname 0.0408 26 H5 -2.2652 -0.9323 -1.6469 H 1 noname 0.0290 27 H6 -1.9148 -2.6027 -2.1523 H 1 noname 0.0290 28 H7 -0.8703 -0.0761 -3.5096 H 1 noname 0.0573 29 H8 -0.5199 -1.7465 -4.0150 H 1 noname 0.0573 30 H9 -3.9763 0.7491 2.0798 H 1 noname 0.0290 31 H10 -3.4371 2.3813 2.5420 H 1 noname 0.0290 32 H11 -3.1331 1.1225 -0.2220 H 1 noname 0.0573 33 H12 -2.5939 2.7546 0.2402 H 1 noname 0.0573 34 H13 3.2343 -0.8870 -1.0455 H 1 noname 0.2116 35 H14 -3.3114 -0.4852 -3.8501 H 1 noname 0.0264 36 H15 -2.9610 -2.1556 -4.3555 H 1 noname 0.0264 37 H16 -5.4825 1.7304 0.3719 H 1 noname 0.0264 38 H17 -4.9434 3.3626 0.8341 H 1 noname 0.0264 39 H18 -5.2982 -1.9394 -3.5560 H 1 noname 0.0230 40 H19 -4.7064 -1.3414 -1.9874 H 1 noname 0.0230 41 H20 -4.3559 -3.0118 -2.4928 H 1 noname 0.0230 42 H21 -7.0879 2.7877 1.9383 H 1 noname 0.0230 43 H22 -6.3258 1.3571 2.6737 H 1 noname 0.0230 44 H23 -5.7866 2.9892 3.1359 H 1 noname 0.0230 45 H24 3.5737 3.0205 2.1157 H 1 noname 0.2213 @BOND 1 1 8 1 2 1 34 1 3 2 11 1 4 2 13 1 5 3 12 1 6 3 16 1 7 4 11 2 8 5 12 2 9 6 19 1 10 6 45 1 11 7 19 2 12 8 9 1 13 8 10 1 14 8 11 1 15 9 12 1 16 9 22 1 17 9 23 1 18 10 19 1 19 10 24 1 20 10 25 1 21 13 14 1 22 13 28 1 23 13 29 1 24 14 17 1 25 14 26 1 26 14 27 1 27 15 16 1 28 15 18 1 29 15 30 1 30 15 31 1 31 16 32 1 32 16 33 1 33 17 20 1 34 17 35 1 35 17 36 1 36 18 21 1 37 18 37 1 38 18 38 1 39 20 39 1 40 20 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1 @SUBSTRUCTURE 1 noname 1