@MOLECULE DB04030 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.0242 2.0708 1.1037 O.2 1 noname -0.2950 2 C1 5.1186 1.3116 0.6963 C.2 1 noname 0.0129 3 N1 3.8799 1.7868 0.5083 N.3 1 noname -0.0639 4 C2 5.3966 -0.0257 0.4381 C.2 1 noname -0.0242 5 C3 2.9757 1.2056 -0.5322 C.3 1 noname 0.0448 6 C4 3.3480 2.9227 1.3344 C.3 1 noname 0.0106 7 C5 6.6815 -0.5187 0.6331 C.2 1 noname -0.0074 8 C6 4.3896 -0.8699 -0.0149 C.2 1 noname -0.0074 9 C7 1.7089 0.8527 0.1408 C.2 1 noname -0.0854 10 C8 1.8203 2.9343 1.6440 C.3 1 noname -0.0123 11 C9 6.9594 -1.8559 0.3750 C.2 1 noname -0.0173 12 C10 4.6675 -2.2072 -0.2731 C.2 1 noname -0.0173 13 N2 0.9418 -0.2504 -0.0169 N.3 1 noname -0.0579 14 C11 1.1845 1.6786 1.1492 C.2 1 noname -0.0206 15 C12 5.9524 -2.7002 -0.0781 C.2 1 noname 0.0144 16 C13 -0.0660 -0.1609 0.8770 C.2 1 noname -0.0820 17 C14 1.1544 -1.2952 -0.9395 C.3 1 noname -0.0229 18 C15 0.0091 1.0707 1.5768 C.2 1 noname -0.0283 19 O2 6.2224 -3.9990 -0.3288 O.3 1 noname -0.2838 20 C16 -1.0961 -1.1063 1.1698 C.2 1 noname -0.0424 21 C17 0.4619 -0.9902 -2.1881 C.2 1 noname -0.0605 22 C18 -0.9628 1.4778 2.5349 C.2 1 noname -0.0393 23 C19 -2.0724 -0.7066 2.1236 C.2 1 noname -0.0509 24 C20 1.1813 -0.8768 -3.3721 C.2 1 noname -0.0490 25 C21 -0.9168 -0.8134 -2.1930 C.2 1 noname -0.0490 26 C22 -2.0141 0.5498 2.7822 C.2 1 noname -0.0539 27 C23 0.5220 -0.5865 -4.5608 C.2 1 noname -0.0313 28 C24 -1.5761 -0.5230 -3.3817 C.2 1 noname -0.0313 29 C25 -0.8567 -0.4096 -4.5656 C.2 1 noname -0.0082 30 O3 -1.4970 -0.1276 -5.7202 O.3 1 noname -0.2866 31 H1 2.7486 1.9962 -1.2474 H 1 noname 0.0499 32 H2 3.4265 0.2741 -0.8745 H 1 noname 0.0499 33 H3 3.8452 2.8095 2.2978 H 1 noname 0.0439 34 H4 3.5342 3.8074 0.7255 H 1 noname 0.0439 35 H5 7.4712 0.1434 0.9884 H 1 noname 0.0631 36 H6 3.3820 -0.4834 -0.1678 H 1 noname 0.0631 37 H7 1.7075 2.9178 2.7280 H 1 noname 0.0330 38 H8 1.3762 3.7420 1.0620 H 1 noname 0.0330 39 H9 7.9670 -2.2425 0.5279 H 1 noname 0.0650 40 H10 3.8778 -2.8692 -0.6284 H 1 noname 0.0650 41 H11 2.2233 -1.2991 -1.1527 H 1 noname 0.0523 42 H12 0.6806 -2.1789 -0.5120 H 1 noname 0.0523 43 H13 6.3206 -4.4714 0.5011 H 1 noname 0.2181 44 H14 -1.1351 -2.0839 0.6894 H 1 noname 0.0642 45 H15 -0.9057 2.4386 3.0465 H 1 noname 0.0629 46 H16 -2.8923 -1.3855 2.3576 H 1 noname 0.0623 47 H17 2.2624 -1.0155 -3.3683 H 1 noname 0.0627 48 H18 -1.4810 -0.9023 -1.2646 H 1 noname 0.0627 49 H19 -2.7963 0.8086 3.4958 H 1 noname 0.0622 50 H20 1.0861 -0.4975 -5.4892 H 1 noname 0.0650 51 H21 -2.6572 -0.3843 -3.3855 H 1 noname 0.0650 52 H22 -1.7405 -0.9459 -6.1592 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 2 14 10 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 18 2 23 17 21 1 24 18 22 1 25 20 23 2 26 21 24 2 27 21 25 1 28 22 26 2 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 5 31 1 36 5 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 17 41 1 46 17 42 1 47 19 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1