@MOLECULE 50177664 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.9147 1.6804 0.6817 O.3 1 noname -0.3661 2 C1 3.0756 1.3154 -0.4566 C.3 1 noname 0.1184 3 C2 3.3549 2.6704 1.5892 C.3 1 noname 0.0642 4 C3 1.7043 0.9846 0.0185 C.2 1 noname -0.0200 5 C4 3.6771 0.0997 -1.1645 C.3 1 noname -0.0289 6 C5 2.9523 2.4398 -1.4868 C.3 1 noname -0.0289 7 C6 2.0267 2.1638 2.2180 C.3 1 noname -0.0236 8 N1 0.7262 0.3157 -0.6341 N.2 1 noname -0.2069 9 N2 1.2929 1.3973 1.2429 N.3 1 noname 0.0282 10 C7 -0.3186 0.3076 0.1997 C.2 1 noname 0.0140 11 C8 0.0418 0.9621 1.3702 C.2 1 noname 0.1254 12 C9 -1.6220 -0.2255 0.0998 C.2 1 noname 0.0769 13 N3 -0.8031 1.0958 2.4001 N.2 1 noname -0.2407 14 N4 -2.4410 -0.0398 1.1556 N.2 1 noname -0.2521 15 N5 -2.0855 -0.9734 -0.9205 N.3 1 noname -0.0795 16 C10 -2.0664 0.5978 2.3013 C.2 1 noname 0.0712 17 C11 -2.5935 -0.3652 -2.1264 C.3 1 noname 0.0282 18 C12 -2.1611 -2.3882 -0.6805 C.3 1 noname 0.0282 19 C13 -2.9707 0.7399 3.3797 C.2 1 noname -0.0038 20 C14 -3.8753 -1.0877 -2.6485 C.3 1 noname 0.0599 21 C15 -3.6554 -2.8065 -0.7817 C.3 1 noname 0.0599 22 C16 -4.3045 0.2372 3.3133 C.2 1 noname 0.0472 23 C17 -2.6025 1.3949 4.5914 C.2 1 noname 0.0432 24 O2 -4.4784 -2.0343 -1.7114 O.3 1 noname -0.3786 25 N6 -5.1586 0.3886 4.3622 N.2 1 noname -0.2375 26 C18 -4.7583 -0.4475 2.1063 C.3 1 noname 0.0430 27 N7 -3.4905 1.5229 5.6141 N.2 1 noname -0.2409 28 C19 -4.7687 1.0267 5.5156 C.2 1 noname 0.0934 29 N8 -5.6273 1.1639 6.5352 N.3 1 noname -0.0785 30 H1 4.0845 2.7670 2.3932 H 1 noname 0.0583 31 H2 3.1165 3.5303 0.9633 H 1 noname 0.0583 32 H3 4.0308 -0.6152 -0.4217 H 1 noname 0.0264 33 H4 2.9168 -0.3706 -1.7882 H 1 noname 0.0264 34 H5 4.5122 0.4188 -1.7882 H 1 noname 0.0264 35 H6 2.8476 3.3947 -0.9717 H 1 noname 0.0264 36 H7 3.8454 2.4599 -2.1113 H 1 noname 0.0264 37 H8 2.0760 2.2659 -2.1113 H 1 noname 0.0264 38 H9 2.2758 1.4602 3.0123 H 1 noname 0.0497 39 H10 1.4029 3.0312 2.4341 H 1 noname 0.0497 40 H11 -2.8802 0.6437 -1.8297 H 1 noname 0.0459 41 H12 -1.8062 -0.5129 -2.8655 H 1 noname 0.0459 42 H13 -1.6155 -2.8580 -1.4989 H 1 noname 0.0459 43 H14 -1.8315 -2.5332 0.3483 H 1 noname 0.0459 44 H15 -4.6377 -0.3205 -2.7830 H 1 noname 0.0580 45 H16 -3.5681 -1.7048 -3.4929 H 1 noname 0.0580 46 H17 -3.6683 -3.8163 -1.1918 H 1 noname 0.0580 47 H18 -4.1002 -2.6087 0.1936 H 1 noname 0.0580 48 H19 -1.6070 1.8126 4.7412 H 1 noname 0.0848 49 H20 -4.7017 -1.5255 2.2570 H 1 noname 0.0296 50 H21 -5.7891 -0.1640 1.8936 H 1 noname 0.0296 51 H22 -4.1230 -0.1640 1.2672 H 1 noname 0.0296 52 H23 -5.2818 1.2156 7.4828 H 1 noname 0.1273 53 H24 -6.6199 1.2156 6.3561 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 10 11 2 14 11 13 1 15 12 14 2 16 12 15 1 17 13 16 2 18 14 16 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 20 24 1 27 21 24 1 28 22 25 1 29 22 26 1 30 23 27 2 31 25 28 2 32 27 28 1 33 28 29 1 34 3 30 1 35 3 31 1 36 5 32 1 37 5 33 1 38 5 34 1 39 6 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 7 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 23 48 1 53 26 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1