@MOLECULE DB03932 93 97 1 SMALL USER_CHARGES @ATOM 1 O1 5.9979 1.1948 -0.6669 O.2 1 noname -0.2940 2 C1 5.4184 2.2822 -0.4564 C.2 1 noname 0.0453 3 N1 3.9681 2.4200 -0.1256 N.3 1 noname -0.0640 4 C2 6.1060 3.6671 -0.5032 C.3 1 noname 0.0475 5 C3 3.6571 3.0970 1.2057 C.3 1 noname 0.0199 6 C4 3.4011 1.0632 -0.3881 C.3 1 noname 0.0312 7 C5 5.8806 4.5084 0.7697 C.3 1 noname 0.0639 8 C6 4.4353 4.4587 1.3206 C.3 1 noname -0.0103 9 C7 3.7441 2.1662 2.4495 C.3 1 noname -0.0366 10 C8 1.9418 0.9045 -0.3383 C.2 1 noname -0.0434 11 O2 6.8343 4.2135 1.7639 O.3 1 noname -0.3924 12 C9 3.7870 2.6992 3.8902 C.3 1 noname -0.0477 13 C10 1.3825 0.1249 0.7117 C.2 1 noname -0.0406 14 C11 1.1511 1.4882 -1.3667 C.2 1 noname -0.0470 15 C12 4.5408 1.6827 4.7758 C.3 1 noname -0.0259 16 C13 -0.0239 -0.0696 0.7052 C.2 1 noname -0.0453 17 C14 -0.2535 1.3027 -1.3978 C.2 1 noname -0.0395 18 C15 4.1674 2.0338 6.2735 C.3 1 noname 0.0139 19 C16 6.0963 1.5393 4.5511 C.3 1 noname -0.0223 20 C17 -0.8272 0.5164 -0.3638 C.2 1 noname -0.0228 21 C18 -0.6293 -0.8457 1.7350 C.2 1 noname -0.0364 22 C19 5.3221 2.0944 7.2204 C.2 1 noname -0.0614 23 C20 2.9477 1.2412 6.8442 C.3 1 noname 0.0750 24 C21 6.9198 2.2690 5.4787 C.2 1 noname -0.0737 25 C22 6.8046 1.5185 3.1929 C.3 1 noname -0.0587 26 C23 -2.2376 0.3072 -0.3982 C.2 1 noname -0.0006 27 C24 -2.0400 -1.0379 1.6809 C.2 1 noname -0.0225 28 C25 6.5387 2.4630 6.7489 C.2 1 noname -0.0648 29 C26 5.2021 1.9307 8.5514 C.2 1 noname -0.0677 30 O3 3.2037 -0.1525 6.7516 O.3 1 noname -0.2034 31 C27 2.6832 1.6245 8.3373 C.3 1 noname -0.0194 32 C28 -2.8282 -0.4749 0.6340 C.2 1 noname 0.0162 33 C29 -3.0542 0.8804 -1.4642 C.3 1 noname 0.0714 34 C30 3.9556 1.5804 9.2526 C.3 1 noname -0.0231 35 C31 2.3835 -0.9427 6.0267 C.2 1 noname 0.1425 36 O4 -4.1612 -0.6881 0.6219 O.3 1 noname -0.2741 37 O5 -4.0238 1.7518 -0.9012 O.3 1 noname -0.3914 38 C32 4.0919 0.1870 9.8696 C.3 1 noname -0.0589 39 O6 2.6088 -2.1695 5.9451 O.2 1 noname -0.2529 40 C33 1.2335 -0.3643 5.3379 C.3 1 noname 0.0420 41 C34 -4.4451 -1.8683 -0.1149 C.3 1 noname 0.0423 42 C35 -0.0514 -1.0115 5.8588 C.3 1 noname -0.0442 43 C36 1.3590 -0.6179 3.8343 C.3 1 noname -0.0531 44 C37 -0.1769 -0.7579 7.3624 C.3 1 noname -0.0646 45 H1 7.1771 3.4689 -0.5436 H 1 noname 0.0388 46 H2 5.6223 4.2150 -1.3119 H 1 noname 0.0388 47 H3 2.5905 3.3203 1.1809 H 1 noname 0.0473 48 H4 3.6666 0.8357 -1.4205 H 1 noname 0.0486 49 H5 3.7730 0.4350 0.4214 H 1 noname 0.0486 50 H6 6.1137 5.5462 0.5316 H 1 noname 0.0605 51 H7 3.8792 5.1617 0.7004 H 1 noname 0.0309 52 H8 4.5411 4.6409 2.3900 H 1 noname 0.0309 53 H9 2.8178 1.5924 2.4175 H 1 noname 0.0283 54 H10 4.7028 1.6601 2.3363 H 1 noname 0.0283 55 H11 6.4408 4.3352 2.6310 H 1 noname 0.2104 56 H12 4.3846 3.6106 3.8717 H 1 noname 0.0270 57 H13 2.7572 2.7298 4.2461 H 1 noname 0.0270 58 H14 2.0084 -0.3075 1.4923 H 1 noname 0.0632 59 H15 1.6286 2.0867 -2.1425 H 1 noname 0.0626 60 H16 4.1960 0.6969 4.4639 H 1 noname 0.0316 61 H17 -0.8661 1.7457 -2.1830 H 1 noname 0.0629 62 H18 3.8687 3.0819 6.2540 H 1 noname 0.0382 63 H19 6.1258 0.4801 4.8068 H 1 noname 0.0346 64 H20 -0.0327 -1.2783 2.5380 H 1 noname 0.0630 65 H21 2.0582 1.4011 6.2349 H 1 noname 0.0616 66 H22 7.8837 2.6976 5.2046 H 1 noname 0.0578 67 H23 6.9661 0.4860 2.8832 H 1 noname 0.0236 68 H24 6.1867 2.0273 2.4531 H 1 noname 0.0236 69 H25 7.7649 2.0273 3.2761 H 1 noname 0.0236 70 H26 -2.5266 -1.6284 2.4571 H 1 noname 0.0650 71 H27 7.2471 2.9401 7.4261 H 1 noname 0.0622 72 H28 6.1437 2.0868 9.0777 H 1 noname 0.0581 73 H29 2.3656 2.6671 8.3217 H 1 noname 0.0299 74 H30 2.0133 0.8565 8.7241 H 1 noname 0.0299 75 H31 -2.3996 1.5037 -2.0733 H 1 noname 0.0616 76 H32 -3.6085 0.0614 -1.9227 H 1 noname 0.0616 77 H33 3.8708 2.3485 10.0213 H 1 noname 0.0344 78 H34 -3.9754 1.7083 0.0566 H 1 noname 0.2105 79 H35 4.0840 0.2685 10.9566 H 1 noname 0.0236 80 H36 3.2587 -0.4368 9.5460 H 1 noname 0.0236 81 H37 5.0302 -0.2635 9.5460 H 1 noname 0.0236 82 H38 1.2401 0.7048 5.5504 H 1 noname 0.0406 83 H39 -4.6424 -2.6888 0.5750 H 1 noname 0.0535 84 H40 -5.3206 -1.7029 -0.7427 H 1 noname 0.0535 85 H41 -3.5900 -2.1192 -0.7427 H 1 noname 0.0535 86 H42 -0.8817 -0.4910 5.3815 H 1 noname 0.0272 87 H43 0.0637 -2.0877 5.7297 H 1 noname 0.0272 88 H44 1.3746 -1.6916 3.6470 H 1 noname 0.0238 89 H45 0.5089 -0.1714 3.3183 H 1 noname 0.0238 90 H46 2.2827 -0.1714 3.4664 H 1 noname 0.0238 91 H47 -0.2208 -1.7111 7.8892 H 1 noname 0.0231 92 H48 0.6873 -0.1909 7.7086 H 1 noname 0.0231 93 H49 -1.0865 -0.1909 7.5606 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 1 13 10 13 2 14 10 14 1 15 15 12 1 16 13 16 1 17 14 17 2 18 15 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 20 1 23 18 22 1 24 18 23 1 25 19 24 1 26 19 25 1 27 20 26 2 28 21 27 1 29 22 28 1 30 22 29 2 31 23 30 1 32 23 31 1 33 24 28 2 34 26 32 1 35 26 33 1 36 27 32 2 37 29 34 1 38 30 35 1 39 31 34 1 40 32 36 1 41 33 37 1 42 34 38 1 43 35 39 2 44 35 40 1 45 36 41 1 46 40 42 1 47 40 43 1 48 42 44 1 49 4 45 1 50 4 46 1 51 5 47 1 52 6 48 1 53 6 49 1 54 7 50 1 55 8 51 1 56 8 52 1 57 9 53 1 58 9 54 1 59 11 55 1 60 12 56 1 61 12 57 1 62 13 58 1 63 14 59 1 64 15 60 1 65 17 61 1 66 18 62 1 67 19 63 1 68 21 64 1 69 23 65 1 70 24 66 1 71 25 67 1 72 25 68 1 73 25 69 1 74 27 70 1 75 28 71 1 76 29 72 1 77 31 73 1 78 31 74 1 79 33 75 1 80 33 76 1 81 34 77 1 82 37 78 1 83 38 79 1 84 38 80 1 85 38 81 1 86 40 82 1 87 41 83 1 88 41 84 1 89 41 85 1 90 42 86 1 91 42 87 1 92 43 88 1 93 43 89 1 94 43 90 1 95 44 91 1 96 44 92 1 97 44 93 1 @SUBSTRUCTURE 1 noname 1