@MOLECULE 125302 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.6007 5.9991 -1.8837 O.3 1 noname -0.3786 2 C1 1.8053 5.5621 -2.5728 C.3 1 noname 0.0600 3 C2 -0.2034 4.9053 -1.3507 C.3 1 noname 0.0600 4 C3 2.7306 4.7745 -1.5830 C.3 1 noname 0.0296 5 C4 0.6354 3.9817 -0.4077 C.3 1 noname 0.0296 6 N1 2.0277 4.3979 -0.3552 N.3 1 noname -0.0550 7 C5 2.6411 4.4996 0.8837 C.2 1 noname 0.0970 8 N2 2.0276 5.0776 1.9549 N.2 1 noname -0.2283 9 N3 3.8912 3.9948 1.0763 N.2 1 noname -0.2529 10 C6 2.5730 5.1819 3.2077 C.2 1 noname 0.0752 11 C7 4.4935 4.0153 2.2912 C.2 1 noname 0.0455 12 N4 1.6201 5.8766 3.9274 N.3 1 noname 0.0161 13 C8 3.8756 4.5858 3.4304 C.2 1 noname 0.0046 14 C9 1.2504 6.5121 5.0890 C.2 1 noname -0.0101 15 C10 4.6549 4.4774 4.6304 C.2 1 noname 0.0837 16 C11 -0.1152 6.9155 5.2277 C.2 1 noname 0.0078 17 C12 2.1111 6.7915 6.1883 C.2 1 noname -0.0264 18 N5 5.9690 4.0584 4.5880 N.2 1 noname -0.2164 19 N6 4.1328 4.7813 5.8559 N.2 1 noname -0.2378 20 N7 -0.5165 7.4971 6.4215 N.2 1 noname -0.2277 21 C13 1.7109 7.3722 7.4227 C.2 1 noname 0.0028 22 C14 6.7457 3.9770 5.7089 C.2 1 noname 0.0969 23 C15 4.8834 4.7175 6.9923 C.2 1 noname 0.0691 24 C16 0.3356 7.7062 7.4848 C.2 1 noname 0.0328 25 N8 6.1895 4.3198 6.8997 N.2 1 noname -0.2271 26 N9 8.0204 3.5703 5.6357 N.3 1 noname -0.0771 27 C17 4.3037 5.0676 8.2857 C.3 1 noname 0.0696 28 O2 -0.1558 8.2459 8.6205 O.3 1 noname -0.2487 29 C18 -0.6048 7.2097 9.4814 C.3 1 noname 0.0440 30 H1 1.4635 4.8663 -3.3391 H 1 noname 0.0580 31 H2 2.3223 6.4778 -2.8596 H 1 noname 0.0580 32 H3 -0.9695 5.3872 -0.7433 H 1 noname 0.0580 33 H4 -0.4895 4.3144 -2.2208 H 1 noname 0.0580 34 H5 2.9899 3.8293 -2.0599 H 1 noname 0.0459 35 H6 3.5176 5.4555 -1.2591 H 1 noname 0.0459 36 H7 0.2614 4.1186 0.6069 H 1 noname 0.0459 37 H8 0.6549 2.9865 -0.8518 H 1 noname 0.0459 38 H9 5.4856 3.5681 2.3527 H 1 noname 0.0849 39 H10 0.8178 5.9582 3.3193 H 1 noname 0.1358 40 H11 -0.8448 6.7807 4.4293 H 1 noname 0.0857 41 H12 3.1656 6.5395 6.0753 H 1 noname 0.0641 42 H13 2.3990 7.5463 8.2499 H 1 noname 0.0667 43 H14 8.2350 2.5838 5.6081 H 1 noname 0.1273 44 H15 8.7666 4.2504 5.6081 H 1 noname 0.1273 45 H16 4.0587 4.1570 8.8324 H 1 noname 0.0312 46 H17 5.0220 5.6536 8.8592 H 1 noname 0.0312 47 H18 3.3977 5.6536 8.1311 H 1 noname 0.0312 48 H19 -0.4720 7.5162 10.5189 H 1 noname 0.0535 49 H20 -1.6601 7.0125 9.2930 H 1 noname 0.0535 50 H21 -0.0269 6.3049 9.2930 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 2 25 20 24 2 26 21 24 1 27 22 25 2 28 22 26 1 29 23 27 1 30 23 25 1 31 24 28 1 32 28 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 11 38 1 42 12 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 29 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1