@MOLECULE 50430367 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5094 -0.5128 -1.1881 O.2 1 noname -0.2887 2 C1 0.4147 0.1706 -1.6796 C.2 1 noname 0.0512 3 N1 0.8450 1.3126 -1.0600 N.3 1 noname 0.0425 4 C2 1.0337 -0.2174 -2.8802 C.2 1 noname 0.0335 5 C3 1.8327 2.1305 -1.5482 C.2 1 noname -0.0068 6 C4 2.1369 0.5762 -3.3573 C.2 1 noname 0.0444 7 C5 0.5065 -1.2741 -3.6670 C.2 1 noname 0.0134 8 N2 2.4819 1.7296 -2.6793 N.2 1 noname -0.2175 9 C6 2.1762 3.3834 -0.8819 C.3 1 noname 0.0621 10 C7 2.8123 0.2295 -4.5585 C.2 1 noname -0.0003 11 C8 1.1017 -1.5835 -4.9308 C.2 1 noname -0.0208 12 N3 3.5907 3.6803 -1.1017 N.3 1 noname -0.3215 13 C9 1.3222 4.5164 -1.4546 C.3 1 noname 0.0165 14 C10 2.2875 -0.8630 -5.3116 C.2 1 noname -0.0129 15 C11 0.4759 -2.6004 -5.7789 C.2 1 noname 0.0099 16 C12 1.6657 5.7692 -0.7883 C.2 1 noname -0.0670 17 C13 0.9897 -3.2835 -6.8926 C.2 1 noname 0.0275 18 C14 -0.8301 -3.1240 -5.7135 C.2 1 noname -0.0740 19 C15 1.0165 6.9459 -1.1432 C.2 1 noname -0.0520 20 C16 2.6420 5.7853 0.2010 C.2 1 noname -0.0520 21 N4 0.0508 -4.1009 -7.4031 N.2 1 noname -0.2990 22 N5 -1.0315 -4.0073 -6.6960 N.3 1 noname -0.0307 23 C17 1.3435 8.1387 -0.5089 C.2 1 noname -0.0316 24 C18 2.9690 6.9781 0.8354 C.2 1 noname -0.0316 25 C19 2.3198 8.1548 0.4804 C.2 1 noname -0.0060 26 O2 2.6374 9.3133 1.0965 O.3 1 noname -0.2782 27 C20 1.8128 9.4828 2.2400 C.3 1 noname 0.0423 28 H1 0.4059 1.5680 -0.1871 H 1 noname 0.1387 29 H2 -0.3488 -1.8436 -3.3036 H 1 noname 0.0638 30 H3 2.0169 3.2534 0.1885 H 1 noname 0.0544 31 H4 3.6947 0.7780 -4.8881 H 1 noname 0.0645 32 H5 4.2590 2.9269 -1.1776 H 1 noname 0.1191 33 H6 3.8996 4.6389 -1.1776 H 1 noname 0.1191 34 H7 1.6043 4.6454 -2.4995 H 1 noname 0.0336 35 H8 0.2844 4.3117 -1.1915 H 1 noname 0.0336 36 H9 2.8158 -1.1602 -6.2175 H 1 noname 0.0629 37 H10 1.9928 -3.1907 -7.3090 H 1 noname 0.0863 38 H11 -1.5997 -2.8734 -4.9834 H 1 noname 0.0813 39 H12 0.2509 6.9333 -1.9190 H 1 noname 0.0626 40 H13 3.1511 4.8626 0.4794 H 1 noname 0.0626 41 H14 -1.8778 -4.5279 -6.8775 H 1 noname 0.1747 42 H15 0.8344 9.0614 -0.7872 H 1 noname 0.0650 43 H16 3.7346 6.9908 1.6112 H 1 noname 0.0650 44 H17 1.5300 8.5059 2.6321 H 1 noname 0.0535 45 H18 2.3596 10.0364 3.0034 H 1 noname 0.0535 46 H19 0.9158 10.0364 1.9623 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 9 5 1 9 6 10 1 10 6 8 1 11 7 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 13 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 22 1 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 3 28 1 32 7 29 1 33 9 30 1 34 10 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1