@MOLECULE DB03541 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.2499 -2.8249 1.0115 O.2 1 noname -0.2591 2 C1 1.5795 -2.1001 0.2448 C.2 1 noname 0.1137 3 N1 2.1354 -0.9403 -0.2371 N.2 1 noname -0.1695 4 C2 0.2562 -2.4977 -0.1079 C.2 1 noname 0.0012 5 C3 1.4586 -0.0882 -1.0875 C.2 1 noname -0.0573 6 C4 -0.4217 -1.6020 -0.9865 C.2 1 noname 0.0087 7 C5 -0.4722 -3.3211 0.7428 C.2 1 noname 0.0028 8 N2 0.1749 -0.4523 -1.4434 N.3 1 noname 0.0612 9 N3 2.0209 1.0385 -1.5455 N.3 1 noname -0.1351 10 C6 -1.7286 -1.8842 -1.3667 C.2 1 noname -0.0352 11 C7 -1.8613 -3.2714 0.7371 C.2 1 noname -0.0362 12 C8 -2.4849 -2.7318 -0.4687 C.2 1 noname -0.0250 13 C9 -2.6533 -3.7330 1.8734 C.3 1 noname 0.0292 14 N4 -3.4303 -2.6660 2.3692 N.3 1 noname -0.1214 15 C10 -4.1572 -3.0897 3.4122 C.2 1 noname -0.0151 16 C11 -2.5814 -1.6188 2.7824 C.3 1 noname 0.0647 17 C12 -4.0615 -4.4102 3.8354 C.2 1 noname -0.0506 18 C13 -5.0069 -2.2086 4.0708 C.2 1 noname -0.0506 19 C14 -1.7497 -2.0685 3.7627 C.1 1 noname -0.1002 20 C15 -4.8155 -4.8497 4.9172 C.2 1 noname -0.0188 21 C16 -5.7610 -2.6481 5.1526 C.2 1 noname -0.0188 22 C17 -1.0205 -2.4628 4.6221 C.1 1 noname -0.1090 23 C18 -5.6653 -3.9686 5.5759 C.2 1 noname -0.0425 24 C19 -6.4193 -4.4081 6.6577 C.2 1 noname 0.0079 25 O2 -6.3332 -5.5956 7.0383 O.2 1 noname -0.2962 26 N5 -7.2385 -3.5587 7.2926 N.3 1 noname -0.0694 27 C20 -8.0033 -4.0045 8.3900 C.3 1 noname 0.1007 28 C21 -8.9245 -5.1409 7.9417 C.2 1 noname 0.1440 29 C22 -8.8079 -2.8997 8.9034 C.3 1 noname -0.0184 30 O3 -8.8301 -6.2685 8.4728 O.2 1 noname -0.2494 31 O4 -9.8393 -4.9257 6.9724 O.3 1 noname -0.2138 32 C23 -7.8867 -1.7633 9.3518 C.3 1 noname 0.0355 33 C24 -8.6913 -0.6584 9.8652 C.2 1 noname 0.1348 34 O5 -8.1335 0.3777 10.2868 O.2 1 noname -0.2559 35 O6 -10.0376 -0.7558 9.8844 O.3 1 noname -0.2189 36 H1 0.0460 -4.0057 1.4143 H 1 noname 0.0634 37 H2 -0.3498 0.1474 -2.0640 H 1 noname 0.0662 38 H3 3.0155 1.0726 -1.7182 H 1 noname 0.1257 39 H4 1.4502 1.8537 -1.7182 H 1 noname 0.1257 40 H5 -2.1281 -1.4740 -2.2941 H 1 noname 0.0629 41 H6 -3.5244 -2.9637 -0.7007 H 1 noname 0.0626 42 H7 -3.3592 -4.4741 1.4986 H 1 noname 0.0485 43 H8 -1.9572 -3.9972 2.6695 H 1 noname 0.0485 44 H9 -1.9434 -1.3638 1.9362 H 1 noname 0.0573 45 H10 -3.2077 -0.8544 3.2426 H 1 noname 0.0573 46 H11 -3.3951 -5.1011 3.3189 H 1 noname 0.0639 47 H12 -5.0820 -1.1731 3.7389 H 1 noname 0.0639 48 H13 -4.7405 -5.8852 5.2491 H 1 noname 0.0631 49 H14 -6.4273 -1.9572 5.6691 H 1 noname 0.0631 50 H15 -1.0182 -3.5528 4.6249 H 1 noname 0.1238 51 H16 -7.2783 -2.6083 6.9532 H 1 noname 0.1322 52 H17 -7.2909 -4.3118 9.1556 H 1 noname 0.0578 53 H18 -9.3918 -2.5359 8.0579 H 1 noname 0.0293 54 H19 -9.3130 -3.2832 9.7899 H 1 noname 0.0293 55 H20 -10.1551 -5.7683 6.6378 H 1 noname 0.2213 56 H21 -7.3028 -2.1270 10.1973 H 1 noname 0.0373 57 H22 -7.3816 -1.3797 8.4653 H 1 noname 0.0373 58 H23 -10.3439 -0.7780 10.7940 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 8 1 11 7 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 3 24 20 23 2 25 21 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 27 26 1 30 27 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 29 32 1 35 32 33 1 36 33 34 2 37 33 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 16 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 26 51 1 54 27 52 1 55 29 53 1 56 29 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 35 58 1 @SUBSTRUCTURE 1 noname 1