@MOLECULE 125301 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.7949 3.4635 0.9945 O.3 1 noname -0.2074 2 C1 2.4556 2.3780 1.7218 C.2 1 noname 0.1304 3 C2 1.7662 3.7458 0.0573 C.3 1 noname 0.0456 4 N1 2.8114 1.1441 1.3012 N.2 1 noname -0.1880 5 N2 1.7579 2.5248 2.8743 N.2 1 noname -0.2129 6 C3 2.5046 -0.0081 1.9832 C.2 1 noname 0.0865 7 C4 1.4192 1.4298 3.6019 C.2 1 noname 0.0566 8 N3 3.0803 -0.9898 1.1563 N.3 1 noname 0.0173 9 C5 1.7515 0.0958 3.2353 C.2 1 noname 0.0251 10 C6 3.3427 -2.3334 0.9084 C.2 1 noname -0.0101 11 C7 1.2854 -0.8914 4.1617 C.2 1 noname 0.0839 12 C8 4.0755 -2.7639 -0.2622 C.2 1 noname 0.0079 13 C9 2.9059 -3.3682 1.7923 C.2 1 noname -0.0263 14 N4 0.5773 -0.5391 5.3021 N.2 1 noname -0.2151 15 N5 1.5286 -2.2032 3.9415 N.2 1 noname -0.2365 16 N6 4.3005 -4.1200 -0.4453 N.2 1 noname -0.2277 17 C10 3.1349 -4.7571 1.6073 C.2 1 noname 0.0028 18 C11 0.1308 -1.4690 6.1872 C.2 1 noname 0.0970 19 C12 1.0884 -3.1550 4.8193 C.2 1 noname 0.0693 20 C13 3.8584 -5.0830 0.4371 C.2 1 noname 0.0328 21 N7 0.3945 -2.7837 5.9330 N.2 1 noname -0.2257 22 N8 -0.5510 -1.1042 7.2816 N.3 1 noname -0.0771 23 C14 1.3608 -4.5665 4.5644 C.3 1 noname 0.0696 24 O2 4.1254 -6.3801 0.1749 O.3 1 noname -0.2487 25 C15 3.0713 -6.9332 -0.5992 C.3 1 noname 0.0440 26 H1 0.8489 3.9976 0.5895 H 1 noname 0.0536 27 H2 2.0656 4.5866 -0.5685 H 1 noname 0.0536 28 H3 1.5945 2.8701 -0.5685 H 1 noname 0.0536 29 H4 0.8591 1.6292 4.5155 H 1 noname 0.0849 30 H5 3.5014 -0.5034 0.3777 H 1 noname 0.1358 31 H6 4.4583 -2.0660 -1.0068 H 1 noname 0.0857 32 H7 2.3512 -3.0731 2.6830 H 1 noname 0.0641 33 H8 2.7829 -5.5137 2.3085 H 1 noname 0.0667 34 H9 -0.0656 -0.9667 8.1565 H 1 noname 0.1273 35 H10 -1.5504 -0.9667 7.2315 H 1 noname 0.1273 36 H11 1.4626 -5.0939 5.5128 H 1 noname 0.0312 37 H12 0.5377 -4.9983 3.9950 H 1 noname 0.0312 38 H13 2.2854 -4.6610 3.9950 H 1 noname 0.0312 39 H14 2.3054 -7.3351 0.0642 H 1 noname 0.0535 40 H15 2.6361 -6.1565 -1.2281 H 1 noname 0.0535 41 H16 3.4631 -7.7327 -1.2281 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 6 9 2 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 2 20 16 20 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 19 21 1 26 20 24 1 27 24 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 7 29 1 32 8 30 1 33 12 31 1 34 13 32 1 35 17 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1