@MOLECULE 50315733 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.2659 -2.9924 -0.9908 O.3 1 noname -0.3786 2 C1 2.1904 -1.9208 0.0005 C.3 1 noname 0.0599 3 C2 1.3064 -3.0603 -2.0952 C.3 1 noname 0.0599 4 C3 0.7346 -1.5426 0.4254 C.3 1 noname 0.0282 5 C4 -0.0315 -2.2923 -1.8799 C.3 1 noname 0.0282 6 N1 -0.2491 -2.1322 -0.4594 N.3 1 noname -0.0885 7 C5 -1.3644 -2.7000 0.0500 C.2 1 noname 0.0350 8 N2 -1.3986 -4.0530 0.1812 N.2 1 noname -0.2387 9 C6 -2.5345 -1.9810 0.3775 C.2 1 noname 0.0001 10 C7 -2.4916 -4.7747 0.5912 C.2 1 noname 0.0371 11 N3 -2.8520 -0.6825 0.3376 N.3 1 noname -0.0583 12 C8 -3.6344 -2.7018 0.7979 C.2 1 noname 0.0394 13 N4 -3.6030 -4.0535 0.9037 N.2 1 noname -0.2480 14 C9 -2.4706 -6.1953 0.6766 C.2 1 noname -0.0103 15 C10 -4.1382 -0.5341 0.7062 C.2 1 noname -0.1089 16 C11 -4.6591 -1.8012 0.9886 C.2 1 noname 0.0028 17 C12 -3.6648 -6.9178 1.0598 C.2 1 noname 0.0039 18 C13 -1.2654 -6.9211 0.3833 C.2 1 noname -0.0357 19 C14 -6.0621 -2.0769 1.3178 C.3 1 noname 0.0340 20 C15 -3.6474 -8.3391 1.1593 C.2 1 noname 0.0102 21 C16 -1.2324 -8.3458 0.4791 C.2 1 noname -0.0402 22 C17 -6.1902 -2.6197 2.7789 C.3 1 noname -0.0336 23 C18 -6.6595 -2.9404 0.1561 C.3 1 noname -0.0336 24 O2 -4.7562 -9.0208 1.5174 O.3 1 noname -0.2851 25 C19 -2.4279 -9.0250 0.8709 C.2 1 noname -0.0180 26 C20 -7.2788 -3.7176 2.9202 C.3 1 noname -0.0042 27 C21 -6.7678 -4.4548 0.4984 C.3 1 noname -0.0042 28 N5 -7.1962 -4.7965 1.8893 N.3 1 noname -0.3166 29 H1 2.6841 -2.3302 0.8818 H 1 noname 0.0580 30 H2 2.6111 -1.0520 -0.5057 H 1 noname 0.0580 31 H3 1.8180 -2.5694 -2.9232 H 1 noname 0.0580 32 H4 1.0516 -4.1180 -2.1623 H 1 noname 0.0580 33 H5 0.5451 -1.9966 1.3981 H 1 noname 0.0459 34 H6 0.6206 -0.4665 0.2948 H 1 noname 0.0459 35 H7 0.0877 -1.2835 -2.2751 H 1 noname 0.0459 36 H8 -0.8469 -2.9234 -2.2335 H 1 noname 0.0459 37 H9 -2.2240 0.0630 0.0729 H 1 noname 0.1523 38 H10 -4.6559 0.4234 0.7644 H 1 noname 0.0792 39 H11 -4.5902 -6.3842 1.2764 H 1 noname 0.0657 40 H12 -0.3651 -6.3843 0.0844 H 1 noname 0.0630 41 H13 -6.6220 -1.1420 1.3424 H 1 noname 0.0354 42 H14 -0.3197 -8.8997 0.2592 H 1 noname 0.0623 43 H15 -5.2424 -3.1075 3.0062 H 1 noname 0.0286 44 H16 -6.5309 -1.7810 3.3860 H 1 noname 0.0286 45 H17 -7.6838 -2.5934 0.0196 H 1 noname 0.0286 46 H18 -5.9471 -2.8726 -0.6660 H 1 noname 0.0286 47 H19 -4.8145 -9.0567 2.4749 H 1 noname 0.2181 48 H20 -2.4089 -10.1118 0.9532 H 1 noname 0.0650 49 H21 -7.0915 -4.2189 3.8698 H 1 noname 0.0428 50 H22 -8.2365 -3.2287 2.7416 H 1 noname 0.0428 51 H23 -7.5614 -4.8511 -0.1350 H 1 noname 0.0428 52 H24 -5.7569 -4.8547 0.4198 H 1 noname 0.0428 53 H25 -7.4280 -5.7494 2.1309 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 2 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 11 37 1 42 15 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 @SUBSTRUCTURE 1 noname 1