@MOLECULE 50362933 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8570 3.2700 -1.9145 O.2 1 noname -0.2499 2 C1 -0.6508 2.8662 -0.7496 C.2 1 noname 0.1387 3 N1 0.1768 1.8453 -0.4122 N.3 1 noname -0.0778 4 N2 -1.2149 3.3772 0.3563 N.3 1 noname -0.0857 5 C2 0.1535 1.7381 0.9211 C.2 1 noname 0.0949 6 C3 0.8108 0.9642 -1.3524 C.3 1 noname 0.0166 7 C4 -0.7227 2.7024 1.4036 C.2 1 noname 0.0850 8 N3 0.7062 0.8871 1.8279 N.2 1 noname -0.2001 9 C5 -0.0510 -0.3014 -1.6437 C.3 1 noname -0.0276 10 N4 -0.9848 2.8258 2.7340 N.2 1 noname -0.2043 11 C6 0.4653 0.9549 3.1886 C.2 1 noname 0.0500 12 C7 0.4629 -1.1525 -2.8527 C.3 1 noname -0.0492 13 C8 -0.4537 -1.0835 -0.3404 C.3 1 noname -0.0492 14 C9 -0.4154 1.9881 3.6434 C.2 1 noname 0.0379 15 C10 1.1170 0.0214 4.0576 C.2 1 noname -0.0173 16 C11 0.4001 -2.6903 -2.7197 C.3 1 noname -0.0530 17 C12 0.4364 -2.3190 -0.0566 C.3 1 noname -0.0530 18 C13 1.3410 -1.3303 3.6065 C.2 1 noname -0.0220 19 C14 1.5700 0.4559 5.3535 C.2 1 noname -0.0220 20 C15 0.5714 -3.2791 -1.2730 C.3 1 noname -0.0533 21 C16 1.9386 -2.2732 4.4926 C.2 1 noname -0.0224 22 C17 2.1636 -0.4760 6.2330 C.2 1 noname -0.0224 23 C18 2.2905 -1.8440 5.8223 C.2 1 noname -0.0168 24 C19 2.6301 -2.7559 6.8744 C.2 1 noname 0.0305 25 N5 3.1806 -2.4144 8.0612 N.2 1 noname -0.3098 26 C20 2.3287 -4.1134 6.9702 C.2 1 noname 0.0050 27 N6 3.2150 -3.4256 8.8589 N.3 1 noname -0.0357 28 C21 2.7024 -4.5017 8.2455 C.2 1 noname -0.0748 29 H1 -1.8862 4.1309 0.3935 H 1 noname 0.1401 30 H2 0.8726 1.5423 -2.2745 H 1 noname 0.0443 31 H3 1.7223 0.6364 -0.8526 H 1 noname 0.0443 32 H4 -1.0072 0.0596 -2.0226 H 1 noname 0.0316 33 H5 -0.2102 -0.9173 -3.6771 H 1 noname 0.0270 34 H6 1.5256 -0.9240 -2.9345 H 1 noname 0.0270 35 H7 -0.2788 -0.3995 0.4900 H 1 noname 0.0270 36 H8 -1.4538 -1.4780 -0.5202 H 1 noname 0.0270 37 H9 -0.6556 2.1389 4.6958 H 1 noname 0.0863 38 H10 -0.6113 -2.9567 -3.0264 H 1 noname 0.0267 39 H11 1.2558 -3.0556 -3.2876 H 1 noname 0.0267 40 H12 1.4368 -1.9283 0.1299 H 1 noname 0.0267 41 H13 -0.0802 -2.8862 0.7176 H 1 noname 0.0267 42 H14 1.0597 -1.6382 2.5994 H 1 noname 0.0629 43 H15 1.4631 1.4935 5.6697 H 1 noname 0.0629 44 H16 -0.2504 -3.9857 -1.1569 H 1 noname 0.0266 45 H17 1.6023 -3.6306 -1.2316 H 1 noname 0.0266 46 H18 2.1218 -3.2956 4.1621 H 1 noname 0.0629 47 H19 2.5171 -0.1457 7.2098 H 1 noname 0.0629 48 H20 1.8878 -4.7463 6.2000 H 1 noname 0.0659 49 H21 3.5797 -3.3823 9.7997 H 1 noname 0.1747 50 H22 2.6086 -5.4913 8.6928 H 1 noname 0.0806 @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 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 28 1 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 26 48 1 53 27 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1