@MOLECULE DB05013 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.3195 2.1569 -3.7426 O.2 1 noname -0.2921 2 C1 1.2946 1.9105 -3.0003 C.2 1 noname 0.1473 3 C2 1.1952 1.1879 -1.5990 C.3 1 noname 0.0849 4 C3 2.7546 2.2700 -3.3276 C.3 1 noname 0.0407 5 C4 2.3101 0.6528 -0.7927 C.2 1 noname -0.0582 6 C5 0.7042 2.2304 -0.5127 C.3 1 noname 0.1411 7 C6 0.6091 -0.1896 -2.0630 C.3 1 noname -0.0248 8 C7 3.2185 3.2824 -2.3446 C.2 1 noname -0.0509 9 C8 3.6064 0.9216 -3.5064 C.3 1 noname -0.0193 10 C9 2.4104 0.9559 0.4948 C.2 1 noname -0.0517 11 O2 -0.7074 2.1271 -0.2479 O.3 1 noname -0.3822 12 C10 1.2000 3.7278 -0.7498 C.3 1 noname 0.1103 13 C11 1.3616 1.8586 0.8445 C.3 1 noname 0.1213 14 C12 1.5310 -0.9844 -3.1126 C.3 1 noname -0.0456 15 C13 0.3515 -1.0722 -0.8400 C.3 1 noname -0.0611 16 C14 2.5865 3.8802 -1.2928 C.2 1 noname -0.0355 17 C15 3.3477 0.0345 -4.7359 C.3 1 noname -0.0281 18 C16 3.0610 -0.5747 -3.3441 C.3 1 noname -0.0313 19 C17 3.4091 0.4581 1.3890 C.3 1 noname -0.0412 20 O3 0.2619 4.4552 -1.5558 O.3 1 noname -0.3854 21 O4 0.4134 1.1887 1.6620 O.3 1 noname -0.2009 22 C18 3.3945 4.8216 -0.5816 C.3 1 noname 0.0669 23 C19 4.6782 -0.5050 -5.2646 C.3 1 noname -0.0593 24 C20 2.1837 0.4459 -5.6396 C.3 1 noname -0.0593 25 C21 0.0684 1.7077 2.8595 C.2 1 noname 0.0982 26 O5 4.0868 4.1561 0.4645 O.3 1 noname -0.3918 27 O6 -1.0759 1.5074 3.3212 O.2 1 noname -0.2592 28 C22 0.9656 2.4485 3.5636 C.2 1 noname 0.0540 29 C23 0.5411 3.4170 4.3702 C.2 1 noname -0.0269 30 C24 2.3656 2.1860 3.4366 C.3 1 noname -0.0341 31 C25 -0.8589 3.6795 4.4971 C.3 1 noname -0.0462 32 H1 2.8722 2.8375 -4.2508 H 1 noname 0.0430 33 H2 3.0993 0.0008 -1.1670 H 1 noname 0.0587 34 H3 -0.3406 0.0382 -2.5471 H 1 noname 0.0314 35 H4 4.2362 3.6675 -2.4084 H 1 noname 0.0584 36 H5 4.4478 1.4473 -3.0551 H 1 noname 0.0322 37 H6 -0.8551 2.1163 0.7006 H 1 noname 0.2111 38 H7 1.2407 4.2569 0.2024 H 1 noname 0.0681 39 H8 1.7423 2.6795 1.4522 H 1 noname 0.0690 40 H9 1.5840 -1.9969 -2.7125 H 1 noname 0.0273 41 H10 1.0579 -0.8039 -4.0779 H 1 noname 0.0273 42 H11 0.4125 -2.1212 -1.1297 H 1 noname 0.0234 43 H12 1.1001 -0.8620 -0.0761 H 1 noname 0.0234 44 H13 -0.6416 -0.8620 -0.4430 H 1 noname 0.0234 45 H14 3.3975 -1.3922 -2.7064 H 1 noname 0.0312 46 H15 3.0877 0.6183 2.4181 H 1 noname 0.0277 47 H16 3.5534 -0.6082 1.2152 H 1 noname 0.0277 48 H17 4.3475 0.9848 1.2152 H 1 noname 0.0277 49 H18 -0.3492 4.9289 -0.9868 H 1 noname 0.2110 50 H19 4.1517 5.1799 -1.2790 H 1 noname 0.0612 51 H20 2.7139 5.5278 -0.1060 H 1 noname 0.0612 52 H21 5.3233 -0.7666 -4.4257 H 1 noname 0.0236 53 H22 4.4952 -1.3912 -5.8723 H 1 noname 0.0236 54 H23 5.1641 0.2583 -5.8723 H 1 noname 0.0236 55 H24 1.3350 0.7459 -5.0250 H 1 noname 0.0236 56 H25 2.4900 1.2816 -6.2689 H 1 noname 0.0236 57 H26 1.8969 -0.3966 -6.2689 H 1 noname 0.0236 58 H27 4.0087 3.2066 0.3465 H 1 noname 0.2104 59 H28 1.3100 3.9736 4.9059 H 1 noname 0.0577 60 H29 2.8110 2.1026 4.4280 H 1 noname 0.0281 61 H30 2.5125 1.2530 2.8926 H 1 noname 0.0281 62 H31 2.8405 3.0025 2.8926 H 1 noname 0.0281 63 H32 -1.1249 3.7293 5.5530 H 1 noname 0.0273 64 H33 -1.0954 4.6293 4.0176 H 1 noname 0.0273 65 H34 -1.4234 2.8798 4.0176 H 1 noname 0.0273 @BOND 1 1 2 2 2 3 2 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 8 16 2 16 9 17 1 17 9 18 1 18 10 19 1 19 10 13 1 20 12 20 1 21 12 16 1 22 13 21 1 23 14 18 1 24 16 22 1 25 17 23 1 26 17 24 1 27 18 17 1 28 21 25 1 29 22 26 1 30 25 27 2 31 25 28 1 32 28 29 2 33 28 30 1 34 29 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 24 57 1 61 26 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 @SUBSTRUCTURE 1 noname 1