@MOLECULE 71587207 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6794 -2.6727 -2.1474 O.3 1 noname -0.2628 2 O2 -0.7741 -4.5622 -2.7026 O.3 1 noname -0.2653 3 N1 2.6210 1.9437 -0.4057 N.3 1 noname -0.0608 4 N2 4.7862 2.7897 1.2286 N.3 1 noname -0.3141 5 N3 0.7922 0.5104 -1.0533 N.2 1 noname -0.2758 6 N4 3.0586 -0.1925 -1.2707 N.2 1 noname -0.2684 7 N5 3.6553 -2.3155 -2.0719 N.3 1 noname -0.1145 8 C1 2.2160 2.4331 0.9204 C.3 1 noname 0.0186 9 C2 3.6919 2.6367 -1.1033 C.3 1 noname 0.0186 10 C3 3.4009 2.9683 1.8063 C.3 1 noname 0.0086 11 C4 4.9902 2.5682 -0.2480 C.3 1 noname 0.0086 12 C5 2.1363 0.7671 -0.9210 C.2 1 noname 0.0687 13 C6 0.3700 -0.7147 -1.5072 C.2 1 noname 0.0435 14 C7 1.3610 -1.7127 -1.8374 C.2 1 noname -0.0680 15 C8 2.7204 -1.4181 -1.7310 C.2 1 noname 0.0290 16 C9 -1.0198 -1.0262 -1.6088 C.2 1 noname 0.0379 17 C10 1.0062 -3.0324 -2.2308 C.2 1 noname 0.0201 18 C11 -1.3746 -2.3473 -2.0288 C.2 1 noname 0.0633 19 C12 -0.3855 -3.3260 -2.3244 C.2 1 noname 0.0447 20 C13 -3.1210 -2.3851 -3.4659 C.3 1 noname 0.0424 21 C14 -0.9141 -5.3863 -1.5547 C.3 1 noname 0.0424 22 H1 3.4116 3.6790 -1.2555 H 1 noname 0.0449 23 H2 3.8998 2.1740 -2.0681 H 1 noname 0.0449 24 H3 1.4661 3.2157 0.8054 H 1 noname 0.0449 25 H4 1.7103 1.6012 1.4104 H 1 noname 0.0449 26 H5 3.2360 4.0210 2.0360 H 1 noname 0.0441 27 H6 3.3595 2.4842 2.7820 H 1 noname 0.0441 28 H7 5.4798 1.6074 -0.4070 H 1 noname 0.0441 29 H8 5.7097 3.2947 -0.6256 H 1 noname 0.0441 30 H9 5.3882 3.5524 1.5450 H 1 noname 0.1223 31 H10 -1.7341 -0.3318 -1.3899 H 1 noname 0.0674 32 H11 1.7149 -3.7365 -2.4365 H 1 noname 0.0659 33 H12 4.5360 -1.9342 -1.9312 H 1 noname 0.1258 34 H13 3.5557 -3.1100 -1.5244 H 1 noname 0.1258 35 H14 -4.1746 -2.6478 -3.5616 H 1 noname 0.0535 36 H15 -2.9919 -1.3219 -3.6686 H 1 noname 0.0535 37 H16 -2.5357 -2.9648 -4.1797 H 1 noname 0.0535 38 H17 -1.2279 -6.3845 -1.8600 H 1 noname 0.0535 39 H18 -1.6632 -4.9577 -0.8889 H 1 noname 0.0535 40 H19 0.0414 -5.4492 -1.0339 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 20 1 3 2 19 1 4 2 21 1 5 3 8 1 6 3 9 1 7 3 12 1 8 4 10 1 9 4 11 1 10 4 30 1 11 5 12 2 12 5 13 1 13 6 12 1 14 6 15 2 15 7 15 1 16 7 33 1 17 7 34 1 18 8 10 1 19 8 24 1 20 8 25 1 21 9 11 1 22 9 22 1 23 9 23 1 24 10 26 1 25 10 27 1 26 11 28 1 27 11 29 1 28 13 14 1 29 13 16 2 30 14 15 1 31 14 17 2 32 16 18 1 33 16 31 1 34 17 19 1 35 17 32 1 36 18 19 2 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 noname 1