@MOLECULE DB01084 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.0501 -3.4253 1.7909 O.3 1 noname -0.3799 2 C1 0.5887 -2.2422 1.1554 C.3 1 noname 0.0629 3 C2 0.1182 -4.4742 1.5723 C.3 1 noname 0.0439 4 C3 1.5928 -1.1120 1.3909 C.3 1 noname -0.0332 5 C4 0.6154 -5.7489 2.2570 C.3 1 noname -0.0416 6 N1 1.1347 0.0628 0.7599 N.3 1 noname -0.0343 7 C5 1.3912 0.4651 -0.4991 C.2 1 noname -0.0082 8 C6 0.3544 1.0117 1.2851 C.2 1 noname -0.0886 9 N2 0.7418 1.6021 -0.8162 N.2 1 noname -0.2477 10 N3 2.3261 -0.1206 -1.2900 N.3 1 noname -0.0836 11 C7 0.0938 1.9851 0.2938 C.2 1 noname 0.0009 12 C8 -0.0941 1.1249 2.6231 C.2 1 noname -0.0407 13 C9 3.7084 0.2299 -1.0773 C.3 1 noname 0.0185 14 C10 1.9575 -1.0197 -2.3330 C.3 1 noname 0.0070 15 C11 -0.6724 3.1552 0.5785 C.2 1 noname -0.0108 16 C12 -0.8358 2.3068 2.9309 C.2 1 noname -0.0480 17 C13 4.3506 1.1305 -2.1913 C.3 1 noname 0.0112 18 C14 1.7503 -0.2606 -3.6631 C.3 1 noname -0.0271 19 C15 -1.1226 3.2956 1.9278 C.2 1 noname -0.0439 20 N4 3.4621 1.5370 -3.2991 N.3 1 noname -0.3049 21 C16 3.0639 0.4057 -4.1583 C.3 1 noname -0.0008 22 C17 4.1288 2.5541 -4.1105 C.3 1 noname -0.0133 23 H1 0.5798 -2.4692 0.0894 H 1 noname 0.0583 24 H2 -0.3389 -1.9813 1.6648 H 1 noname 0.0583 25 H3 -0.7978 -4.1580 2.0714 H 1 noname 0.0563 26 H4 0.1210 -4.6460 0.4960 H 1 noname 0.0563 27 H5 1.6021 -0.8823 2.4564 H 1 noname 0.0497 28 H6 2.5209 -1.3703 0.8809 H 1 noname 0.0497 29 H7 0.5663 -5.6232 3.3387 H 1 noname 0.0254 30 H8 -0.0122 -6.5892 1.9601 H 1 noname 0.0254 31 H9 1.6461 -5.9425 1.9601 H 1 noname 0.0254 32 H10 0.1172 0.3550 3.3653 H 1 noname 0.0643 33 H11 3.6897 0.8175 -0.1594 H 1 noname 0.0449 34 H12 4.2265 -0.7289 -1.1001 H 1 noname 0.0449 35 H13 2.8164 -1.6799 -2.4540 H 1 noname 0.0436 36 H14 0.9947 -1.4287 -2.0268 H 1 noname 0.0436 37 H15 -0.8998 3.8963 -0.1878 H 1 noname 0.0645 38 H16 -1.1898 2.4571 3.9508 H 1 noname 0.0623 39 H17 4.6217 2.0709 -1.7113 H 1 noname 0.0443 40 H18 5.1168 0.5251 -2.6756 H 1 noname 0.0443 41 H19 1.4892 -1.0147 -4.4056 H 1 noname 0.0293 42 H20 1.0571 0.5517 -3.4443 H 1 noname 0.0293 43 H21 -1.6997 4.1797 2.1988 H 1 noname 0.0623 44 H22 3.8598 -0.3313 -4.0513 H 1 noname 0.0430 45 H23 2.8551 0.8446 -5.1340 H 1 noname 0.0430 46 H24 4.6071 3.2839 -3.4573 H 1 noname 0.0394 47 H25 4.8825 2.0805 -4.7396 H 1 noname 0.0394 48 H26 3.3938 3.0563 -4.7396 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 8 12 1 12 9 11 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 18 21 1 23 20 22 1 24 20 21 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @SUBSTRUCTURE 1 noname 1