@MOLECULE 127459 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0409 2.3084 3.0548 O.2 1 noname -0.2508 2 C1 -1.7746 1.5454 2.1011 C.2 1 noname 0.1318 3 N1 -1.2405 0.3159 2.2371 N.3 1 noname -0.0957 4 N2 -1.9854 1.8477 0.8004 N.3 1 noname -0.1027 5 C2 -1.1256 -0.1617 0.9835 C.2 1 noname 0.0662 6 C3 -0.8792 -0.3321 3.4361 C.3 1 noname 0.0439 7 C4 -1.5707 0.8051 0.0797 C.2 1 noname 0.0539 8 C5 -2.5405 3.0430 0.2990 C.3 1 noname 0.0008 9 C6 -0.7496 -1.4318 0.5114 C.2 1 noname 0.0544 10 C7 0.5755 -0.0018 3.7760 C.3 1 noname 0.0594 11 C8 -1.7891 0.1470 4.5690 C.3 1 noname -0.0464 12 C9 -1.4947 0.6274 -1.3249 C.2 1 noname 0.0381 13 N3 -0.6728 -2.5142 1.3145 N.2 1 noname -0.2167 14 C10 -0.6617 -1.6011 -0.9079 C.2 1 noname 0.0278 15 O2 1.4200 -0.4464 2.7246 O.3 1 noname -0.3946 16 N4 -1.0153 -0.5792 -1.7593 N.2 1 noname -0.2296 17 C11 -0.5289 -3.7840 0.8272 C.2 1 noname 0.0260 18 C12 -0.3052 -2.8654 -1.4370 C.2 1 noname 0.0049 19 C13 -0.9063 -4.8649 1.7043 C.2 1 noname -0.0106 20 C14 -0.2191 -3.9605 -0.5509 C.2 1 noname -0.0018 21 C15 -1.8743 -4.6334 2.7524 C.2 1 noname 0.0294 22 C16 -0.4758 -6.2244 1.5363 C.2 1 noname -0.0064 23 N5 -2.3045 -5.6852 3.5350 N.2 1 noname -0.2195 24 C17 -0.9224 -7.3069 2.3485 C.2 1 noname 0.0114 25 C18 -1.8607 -6.9797 3.3748 C.2 1 noname 0.0652 26 O3 -2.3173 -7.9490 4.1961 O.3 1 noname -0.2437 27 C19 -1.4681 -8.0475 5.3299 C.3 1 noname 0.0440 28 H1 -1.0131 -1.3953 3.2364 H 1 noname 0.0497 29 H2 -2.8374 3.6824 1.1304 H 1 noname 0.0404 30 H3 -1.7994 3.5601 -0.3104 H 1 noname 0.0404 31 H4 -3.4137 2.8104 -0.3104 H 1 noname 0.0404 32 H5 0.6801 1.0830 3.7940 H 1 noname 0.0580 33 H6 0.8609 -0.5913 4.6473 H 1 noname 0.0580 34 H7 -2.2067 -0.7152 5.0890 H 1 noname 0.0247 35 H8 -1.2105 0.7487 5.2699 H 1 noname 0.0247 36 H9 -2.5983 0.7487 4.1553 H 1 noname 0.0247 37 H10 -1.7936 1.3901 -2.0440 H 1 noname 0.0857 38 H11 1.4328 -1.4062 2.7086 H 1 noname 0.2100 39 H12 -0.1019 -2.9926 -2.5003 H 1 noname 0.0646 40 H13 0.0848 -4.9368 -0.9287 H 1 noname 0.0646 41 H14 -2.2881 -3.6459 2.9567 H 1 noname 0.0847 42 H15 0.2354 -6.4489 0.7414 H 1 noname 0.0631 43 H16 -0.5670 -8.3257 2.1938 H 1 noname 0.0667 44 H17 -1.2936 -9.0979 5.5630 H 1 noname 0.0535 45 H18 -0.5171 -7.5601 5.1151 H 1 noname 0.0535 46 H19 -1.9418 -7.5601 6.1821 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 15 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1