@MOLECULE 50341035 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.5729 8.5098 -2.0712 O.2 1 noname -0.2749 2 C1 0.7146 7.2697 -2.0028 C.2 1 noname 0.0370 3 N1 1.6574 6.7460 -1.2075 N.3 1 noname -0.1424 4 N2 -0.0763 6.4641 -2.7247 N.3 1 noname -0.0607 5 C2 1.8093 5.4166 -1.1342 C.2 1 noname -0.0418 6 C3 -1.3911 6.8643 -3.0394 C.3 1 noname -0.0076 7 C4 1.5037 4.6206 -2.2319 C.2 1 noname -0.0339 8 C5 2.2725 4.8338 0.0396 C.2 1 noname -0.0339 9 C6 1.6613 3.2416 -2.1558 C.2 1 noname -0.0470 10 C7 2.4301 3.4548 0.1157 C.2 1 noname -0.0470 11 C8 2.1245 2.6588 -0.9820 C.2 1 noname -0.0278 12 N3 2.2765 1.3294 -0.9086 N.3 1 noname 0.0127 13 C9 2.7305 0.9982 0.3078 C.2 1 noname 0.0107 14 N4 3.8961 1.4319 0.8340 N.2 1 noname -0.2339 15 N5 2.0831 0.1854 1.1720 N.3 1 noname -0.0013 16 C10 4.0003 0.8821 2.0598 C.2 1 noname 0.0066 17 C11 0.9199 -0.4442 0.9574 C.2 1 noname 0.1040 18 C12 2.8308 0.1298 2.2891 C.2 1 noname -0.0682 19 C13 5.0296 1.0105 3.0407 C.2 1 noname -0.0099 20 N6 0.5769 -0.8133 -0.2842 N.2 1 noname -0.2233 21 N7 0.0996 -0.7047 1.9845 N.2 1 noname -0.2441 22 C14 2.5722 -0.5075 3.5438 C.2 1 noname -0.0358 23 C15 4.8032 0.3472 4.2821 C.2 1 noname -0.0437 24 C16 -0.5864 -1.4429 -0.4988 C.2 1 noname 0.0931 25 C17 -1.0637 -1.3343 1.7699 C.2 1 noname 0.0654 26 C18 3.5886 -0.3807 4.5354 C.2 1 noname -0.0472 27 N8 -1.4067 -1.7034 0.5283 N.2 1 noname -0.2523 28 N9 -0.9294 -1.8120 -1.7405 N.3 1 noname -0.0767 29 C19 -1.9574 -1.6181 2.8890 C.3 1 noname 0.0700 30 H1 2.2535 7.3532 -0.6634 H 1 noname 0.1384 31 H2 0.3083 5.5793 -3.0235 H 1 noname 0.1320 32 H3 -1.9494 7.0342 -2.1188 H 1 noname 0.0397 33 H4 -1.3611 7.7855 -3.6214 H 1 noname 0.0397 34 H5 -1.8794 6.0826 -3.6214 H 1 noname 0.0397 35 H6 1.1405 5.0776 -3.1524 H 1 noname 0.0639 36 H7 2.5122 5.4580 0.9004 H 1 noname 0.0639 37 H8 1.4217 2.6174 -3.0166 H 1 noname 0.0639 38 H9 2.7934 2.9978 1.0362 H 1 noname 0.0639 39 H10 2.0792 0.6779 -1.6548 H 1 noname 0.1370 40 H11 5.9378 1.5831 2.8524 H 1 noname 0.0645 41 H12 1.6515 -1.0593 3.7337 H 1 noname 0.0643 42 H13 5.5731 0.3975 5.0520 H 1 noname 0.0623 43 H14 3.4339 -0.8497 5.5071 H 1 noname 0.0623 44 H15 -1.9017 -1.9511 -1.9755 H 1 noname 0.1273 45 H16 -0.2155 -1.9511 -2.4413 H 1 noname 0.1273 46 H17 -2.0552 -2.6967 3.0114 H 1 noname 0.0312 47 H18 -1.5467 -1.1847 3.8009 H 1 noname 0.0312 48 H19 -2.9376 -1.1847 2.6901 H 1 noname 0.0312 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 18 2 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 2 27 22 26 2 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 27 1 33 3 30 1 34 4 31 1 35 6 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 19 40 1 44 22 41 1 45 23 42 1 46 26 43 1 47 28 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 @SUBSTRUCTURE 1 noname 1