@MOLECULE 136373 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3879 -4.0518 1.5681 O.2 1 noname -0.2290 2 C1 -0.5531 -4.2997 0.6714 C.2 1 noname 0.1411 3 O2 0.4443 -5.3194 0.6463 O.3 1 noname -0.1844 4 N1 -0.3686 -3.6382 -0.5626 N.3 1 noname -0.0678 5 C2 0.1596 -5.8954 -0.6178 C.3 1 noname 0.0785 6 C3 -0.2780 -2.2415 -0.6773 C.2 1 noname 0.0803 7 C4 -0.1838 -4.7034 -1.5261 C.3 1 noname 0.0750 8 N2 -0.7315 -1.4308 0.3391 N.2 1 noname -0.1908 9 C5 0.3472 -1.5784 -1.7824 C.2 1 noname 0.0220 10 C6 0.7208 -4.4206 -2.6932 C.2 1 noname -0.0460 11 C7 -0.5685 -0.0705 0.3299 C.2 1 noname 0.0184 12 C8 0.5381 -0.1773 -1.7698 C.2 1 noname -0.0350 13 C9 0.0677 -4.2039 -3.9638 C.2 1 noname -0.0514 14 C10 2.1254 -4.1443 -2.5271 C.2 1 noname -0.0514 15 N3 0.0723 0.5208 -0.6948 N.3 1 noname -0.0590 16 C11 -0.9794 0.9073 1.2115 C.2 1 noname 0.0611 17 C12 0.7830 -3.5845 -5.0343 C.2 1 noname -0.0590 18 C13 2.8436 -3.5382 -3.6091 C.2 1 noname -0.0590 19 N4 0.1243 1.8005 -0.5238 N.2 1 noname -0.2970 20 C14 -1.7368 0.7107 2.4140 C.2 1 noname -0.0277 21 C15 -0.5161 2.0958 0.6165 C.2 1 noname 0.0444 22 C16 2.1597 -3.2302 -4.8287 C.2 1 noname -0.0612 23 C17 -2.1334 1.8521 3.1906 C.2 1 noname -0.0256 24 C18 -2.1357 -0.6252 2.7840 C.2 1 noname -0.0256 25 C19 -2.8701 1.6548 4.3835 C.2 1 noname -0.0241 26 C20 -2.8761 -0.8322 3.9639 C.2 1 noname -0.0241 27 C21 -3.1905 0.3080 4.7621 C.2 1 noname -0.0118 28 C22 -3.6597 0.0326 6.0598 C.2 1 noname -0.0332 29 N5 -4.1796 -1.1336 6.4899 N.2 1 noname -0.2368 30 N6 -3.4573 0.8250 7.1257 N.3 1 noname -0.0439 31 C23 -4.3129 -1.0789 7.8094 C.2 1 noname 0.0067 32 C24 -3.8510 0.1678 8.2101 C.2 1 noname -0.0813 33 H1 1.0866 -6.3509 -0.9658 H 1 noname 0.0594 34 H2 -0.7321 -6.5079 -0.4845 H 1 noname 0.0594 35 H3 -1.0855 -4.8358 -2.1240 H 1 noname 0.0552 36 H4 0.6834 -2.1497 -2.6477 H 1 noname 0.0670 37 H5 1.0376 0.3572 -2.5778 H 1 noname 0.0815 38 H6 -0.9678 -4.5087 -4.1152 H 1 noname 0.0626 39 H7 2.6372 -4.3901 -1.5966 H 1 noname 0.0626 40 H8 0.2898 -3.3866 -5.9859 H 1 noname 0.0622 41 H9 3.9049 -3.3125 -3.5051 H 1 noname 0.0622 42 H10 -0.6375 3.1125 0.9901 H 1 noname 0.0864 43 H11 2.7010 -2.7129 -5.6208 H 1 noname 0.0622 44 H12 -1.8765 2.8636 2.8761 H 1 noname 0.0629 45 H13 -1.8756 -1.4854 2.1670 H 1 noname 0.0629 46 H14 -3.1790 2.5078 4.9878 H 1 noname 0.0630 47 H15 -3.1934 -1.8355 4.2481 H 1 noname 0.0630 48 H16 -3.0733 1.7591 7.1138 H 1 noname 0.1537 49 H17 -4.7137 -1.8818 8.4281 H 1 noname 0.0853 50 H18 -3.8045 0.5696 9.2223 H 1 noname 0.0806 @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 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 22 1 25 19 21 2 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 1 37 31 32 2 38 5 33 1 39 5 34 1 40 7 35 1 41 9 36 1 42 12 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 18 41 1 47 21 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 30 48 1 54 31 49 1 55 32 50 1 @SUBSTRUCTURE 1 noname 1