@MOLECULE 136446 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1361 -4.1447 1.6983 O.2 1 noname -0.2293 2 C1 -0.3619 -4.3167 0.7321 C.2 1 noname 0.1402 3 O2 0.6481 -5.3050 0.5786 O.3 1 noname -0.1849 4 N1 -0.2819 -3.5720 -0.4729 N.3 1 noname -0.0697 5 C2 0.4263 -5.7126 -0.7722 C.3 1 noname 0.0747 6 C3 -0.1827 -2.1802 -0.5307 C.2 1 noname 0.0801 7 C4 -0.2762 -4.5638 -1.4962 C.3 1 noname 0.0541 8 N2 -0.6083 -1.4599 0.5428 N.2 1 noname -0.1912 9 C5 0.3655 -1.4497 -1.6344 C.2 1 noname 0.0215 10 C6 0.3672 -4.2580 -2.8787 C.3 1 noname -0.0089 11 C7 -0.4947 -0.1058 0.5997 C.2 1 noname 0.0194 12 C8 0.4765 -0.0418 -1.5768 C.2 1 noname -0.0351 13 C9 0.2371 -5.1457 -4.0445 C.2 1 noname -0.0542 14 N3 0.0440 0.5625 -0.4373 N.3 1 noname -0.0587 15 C10 -0.8277 0.7761 1.6040 C.2 1 noname 0.0612 16 C11 0.9229 -4.6811 -5.2113 C.2 1 noname -0.0568 17 C12 -0.4330 -6.4224 -4.0462 C.2 1 noname -0.0568 18 N4 0.0783 1.8211 -0.1683 N.2 1 noname -0.2971 19 C13 -1.3833 0.4546 2.8968 C.2 1 noname -0.0157 20 C14 -0.4349 2.0137 1.0584 C.2 1 noname 0.0444 21 C15 1.0145 -5.5088 -6.3769 C.2 1 noname -0.0604 22 C16 -0.3450 -7.2623 -5.2145 C.2 1 noname -0.0604 23 C17 -1.6208 1.5095 3.8458 C.2 1 noname -0.0226 24 C18 -1.6224 -0.9288 3.2385 C.2 1 noname -0.0226 25 C19 0.3920 -6.7936 -6.3539 C.2 1 noname -0.0616 26 C20 -2.1880 1.1903 5.1064 C.2 1 noname -0.0105 27 C21 -2.1771 -1.2567 4.4939 C.2 1 noname -0.0105 28 C22 -2.4961 -0.1853 5.3844 C.2 1 noname -0.0068 29 C23 -3.3295 -0.5205 6.4736 C.2 1 noname 0.0894 30 N5 -3.5342 -1.7484 6.9895 N.2 1 noname -0.2830 31 N6 -4.1884 0.3150 7.0763 N.2 1 noname -0.1855 32 N7 -4.4469 -1.6718 7.8949 N.3 1 noname -0.0100 33 C24 -4.8703 -0.4110 7.9716 C.2 1 noname -0.0112 34 H1 1.4147 -5.8408 -1.2135 H 1 noname 0.0590 35 H2 -0.2619 -6.5564 -0.7223 H 1 noname 0.0590 36 H3 -1.3219 -4.6799 -1.7809 H 1 noname 0.0505 37 H4 0.7025 -1.9719 -2.5298 H 1 noname 0.0670 38 H5 -0.1218 -3.3467 -3.2231 H 1 noname 0.0333 39 H6 1.4422 -4.2649 -2.6985 H 1 noname 0.0333 40 H7 0.8842 0.5609 -2.3884 H 1 noname 0.0815 41 H8 1.3783 -3.6907 -5.2122 H 1 noname 0.0625 42 H9 -0.9996 -6.7490 -3.1742 H 1 noname 0.0625 43 H10 -0.5174 2.9951 1.5256 H 1 noname 0.0864 44 H11 1.5477 -5.1676 -7.2642 H 1 noname 0.0622 45 H12 -0.8292 -8.2386 -5.2360 H 1 noname 0.0622 46 H13 -1.3724 2.5445 3.6112 H 1 noname 0.0629 47 H14 -1.3820 -1.7327 2.5427 H 1 noname 0.0629 48 H15 0.4818 -7.4346 -7.2309 H 1 noname 0.0622 49 H16 -2.3808 1.9758 5.8371 H 1 noname 0.0630 50 H17 -2.3525 -2.2977 4.7653 H 1 noname 0.0630 51 H18 -4.7708 -2.4555 8.4434 H 1 noname 0.1766 52 H19 -5.6396 -0.0387 8.6482 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 14 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 18 20 2 25 19 23 2 26 19 24 1 27 21 25 2 28 22 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 9 37 1 43 10 38 1 44 10 39 1 45 12 40 1 46 16 41 1 47 17 42 1 48 20 43 1 49 21 44 1 50 22 45 1 51 23 46 1 52 24 47 1 53 25 48 1 54 26 49 1 55 27 50 1 56 32 51 1 57 33 52 1 @SUBSTRUCTURE 1 noname 1