@MOLECULE 50387583 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2234 1.7112 0.1115 O.2 1 noname -0.2666 2 C1 0.9473 1.3031 -0.0479 C.2 1 noname 0.1144 3 N1 1.1434 0.0947 -0.6971 N.3 1 noname -0.1592 4 C2 2.0278 2.1087 0.4506 C.2 1 noname 0.0637 5 N2 0.1029 -0.6026 -1.3152 N.3 1 noname -0.1028 6 C3 2.4389 -0.3881 -0.8404 C.2 1 noname 0.0605 7 C4 1.8930 3.4791 0.8826 C.2 1 noname 0.0144 8 C5 3.3422 1.5664 0.3075 C.2 1 noname 0.0189 9 C6 -0.2448 -0.1671 -2.6884 C.3 1 noname 0.0143 10 C7 -1.1868 -0.8223 -0.6155 C.3 1 noname 0.0143 11 N3 2.6817 -1.5811 -1.4736 N.2 1 noname -0.2229 12 C8 3.5594 0.3498 -0.3388 C.2 1 noname 0.0010 13 C9 2.7997 4.2990 1.5607 C.2 1 noname 0.0291 14 C10 0.8736 4.3718 0.5445 C.2 1 noname -0.0543 15 C11 -1.4445 -1.0391 -3.0469 C.3 1 noname -0.0377 16 C12 -2.1992 -1.1471 -1.7207 C.3 1 noname -0.0377 17 C13 3.9428 -2.0740 -1.6430 C.2 1 noname 0.0842 18 C14 4.8638 -0.1440 -0.5413 C.2 1 noname 0.0273 19 N4 2.3266 5.5460 1.6077 N.2 1 noname -0.2965 20 N5 1.1886 5.5952 1.0071 N.3 1 noname -0.0137 21 N6 5.0012 -1.3417 -1.1865 N.2 1 noname -0.2493 22 N7 4.1389 -3.2546 -2.2459 N.3 1 noname -0.0799 23 C15 6.0313 0.5997 -0.0771 C.3 1 noname 0.0387 24 H1 4.2072 2.0979 0.7043 H 1 noname 0.0639 25 H2 -0.5765 0.8696 -2.6309 H 1 noname 0.0446 26 H3 0.5859 -0.4381 -3.3400 H 1 noname 0.0446 27 H4 -1.0671 -1.7092 0.0068 H 1 noname 0.0446 28 H5 -1.4716 0.1271 -0.1623 H 1 noname 0.0446 29 H6 3.7539 4.0036 1.9972 H 1 noname 0.0863 30 H7 -0.0406 4.1453 -0.0041 H 1 noname 0.0813 31 H8 -2.0681 -0.4854 -3.7488 H 1 noname 0.0280 32 H9 -1.0760 -2.0306 -3.3102 H 1 noname 0.0280 33 H10 -2.4938 -2.1893 -1.5979 H 1 noname 0.0280 34 H11 -2.9555 -0.3623 -1.7119 H 1 noname 0.0280 35 H12 0.6424 6.4398 0.9155 H 1 noname 0.1747 36 H13 3.3500 -3.8428 -2.4731 H 1 noname 0.1273 37 H14 5.0757 -3.5561 -2.4731 H 1 noname 0.1273 38 H15 6.0462 0.6092 1.0128 H 1 noname 0.0296 39 H16 6.9378 0.1219 -0.4487 H 1 noname 0.0296 40 H17 5.9815 1.6231 -0.4487 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 14 2 14 8 12 1 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 2 20 14 20 1 21 15 16 1 22 17 21 2 23 17 22 1 24 18 23 1 25 18 21 1 26 19 20 1 27 8 24 1 28 9 25 1 29 9 26 1 30 10 27 1 31 10 28 1 32 13 29 1 33 14 30 1 34 15 31 1 35 15 32 1 36 16 33 1 37 16 34 1 38 20 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1