@MOLECULE 125393 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 6.9008 3.6193 7.6597 O.3 1 noname -0.2487 2 C1 6.1438 2.6219 7.1550 C.2 1 noname 0.0326 3 C2 6.5817 4.8358 7.0004 C.3 1 noname 0.0440 4 N1 4.9259 2.3528 7.7273 N.2 1 noname -0.2277 5 C3 6.6287 1.8800 6.0471 C.2 1 noname 0.0028 6 C4 4.0728 1.3652 7.2714 C.2 1 noname 0.0077 7 C5 5.7576 0.8742 5.5784 C.2 1 noname -0.0265 8 C6 4.4746 0.5901 6.1287 C.2 1 noname -0.0101 9 N2 3.5965 -0.3481 5.6606 N.3 1 noname 0.0131 10 C7 3.2729 -1.2846 4.6839 C.2 1 noname 0.0633 11 N3 2.1461 -1.8951 5.1769 N.2 1 noname -0.2456 12 C8 3.8090 -1.7287 3.4014 C.2 1 noname 0.0130 13 C9 1.4975 -2.9443 4.5891 C.2 1 noname 0.0174 14 C10 4.9417 -1.2921 2.6372 C.2 1 noname 0.0827 15 C11 3.1099 -2.8155 2.8027 C.2 1 noname 0.0031 16 C12 1.9926 -3.4654 3.3768 C.2 1 noname -0.0294 17 N4 5.3543 -2.0246 1.5273 N.2 1 noname -0.2172 18 N5 5.6626 -0.1791 2.9532 N.2 1 noname -0.2386 19 C13 1.3596 -4.7011 2.8022 C.3 1 noname 0.0255 20 C14 6.4420 -1.6740 0.7914 C.2 1 noname 0.0964 21 C15 6.7621 0.1959 2.2383 C.2 1 noname 0.0686 22 N6 2.0101 -5.4156 1.6724 N.3 1 noname -0.2901 23 N7 7.1350 -0.5633 1.1686 N.2 1 noname -0.2274 24 N8 6.8204 -2.3975 -0.2711 N.3 1 noname -0.0771 25 C16 7.5235 1.3848 2.6105 C.3 1 noname 0.0696 26 C17 3.3646 -5.9407 2.0331 C.3 1 noname 0.0565 27 C18 1.1508 -6.4939 1.0685 C.3 1 noname 0.0169 28 C19 3.9652 -6.2712 0.7258 C.2 1 noname 0.0061 29 C20 1.8004 -7.0593 -0.2470 C.3 1 noname -0.0089 30 N9 5.2109 -6.0370 0.3055 N.2 1 noname -0.1884 31 N10 3.2293 -6.8017 -0.2759 N.3 1 noname 0.0244 32 C21 5.2335 -6.4707 -0.9663 C.2 1 noname 0.0788 33 N11 4.0114 -6.9393 -1.2961 N.2 1 noname -0.2501 34 H1 6.3790 5.6086 7.7418 H 1 noname 0.0535 35 H2 7.4215 5.1421 6.3766 H 1 noname 0.0535 36 H3 5.6997 4.6905 6.3766 H 1 noname 0.0535 37 H4 7.5997 2.0689 5.5894 H 1 noname 0.0667 38 H5 3.1269 1.2051 7.7890 H 1 noname 0.0857 39 H6 6.0991 0.2759 4.7337 H 1 noname 0.0641 40 H7 2.8522 -0.3506 6.3433 H 1 noname 0.1358 41 H8 0.6109 -3.3538 5.0731 H 1 noname 0.0843 42 H9 3.4554 -3.1765 1.8340 H 1 noname 0.0635 43 H10 1.3723 -5.4234 3.6184 H 1 noname 0.0481 44 H11 0.4095 -4.3596 2.3914 H 1 noname 0.0481 45 H12 6.1391 -2.6702 -0.9650 H 1 noname 0.1273 46 H13 7.7870 -2.6702 -0.3780 H 1 noname 0.1273 47 H14 7.5717 1.4600 3.6968 H 1 noname 0.0312 48 H15 8.5331 1.3109 2.2063 H 1 noname 0.0312 49 H16 7.0342 2.2709 2.2063 H 1 noname 0.0312 50 H17 3.9418 -5.1252 2.4688 H 1 noname 0.0512 51 H18 3.2339 -6.8715 2.5850 H 1 noname 0.0512 52 H19 1.1396 -7.3043 1.7974 H 1 noname 0.0447 53 H20 0.2196 -6.0038 0.7841 H 1 noname 0.0447 54 H21 1.7100 -8.1453 -0.2239 H 1 noname 0.0504 55 H22 1.3953 -6.4965 -1.0880 H 1 noname 0.0504 56 H23 6.1025 -6.4462 -1.6238 H 1 noname 0.1079 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 2 38 3 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 19 43 1 48 19 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1