@MOLECULE 136371 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1134 -4.2713 1.5585 O.2 1 noname -0.2294 2 C1 -0.3735 -4.3795 0.5568 C.2 1 noname 0.1400 3 O2 0.6519 -5.3334 0.3036 O.3 1 noname -0.1849 4 N1 -0.3424 -3.5789 -0.6218 N.3 1 noname -0.0700 5 C2 0.4313 -5.6692 -1.0664 C.3 1 noname 0.0741 6 C3 -0.2058 -2.1911 -0.6119 C.2 1 noname 0.0801 7 C4 -0.3273 -4.5117 -1.7133 C.3 1 noname 0.0472 8 N2 -0.6272 -1.5333 0.5241 N.2 1 noname -0.1913 9 C5 0.3675 -1.4431 -1.6923 C.2 1 noname 0.0215 10 C6 0.3361 -4.2642 -3.0922 C.3 1 noname -0.0462 11 C7 -0.4899 -0.1869 0.6041 C.2 1 noname 0.0184 12 C8 0.4889 -0.0484 -1.5796 C.2 1 noname -0.0351 13 N3 0.0458 0.5150 -0.4224 N.3 1 noname -0.0593 14 C9 -0.8168 0.6979 1.6215 C.2 1 noname 0.0611 15 N4 0.0799 1.7734 -0.1562 N.2 1 noname -0.2971 16 C10 -1.3932 0.3847 2.8835 C.2 1 noname -0.0277 17 C11 -0.4340 1.9344 1.0772 C.2 1 noname 0.0444 18 C12 -1.6511 1.4576 3.8029 C.2 1 noname -0.0256 19 C13 -1.6810 -0.9850 3.2021 C.2 1 noname -0.0256 20 C14 -2.1883 1.1680 5.0710 C.2 1 noname -0.0241 21 C15 -2.2118 -1.2941 4.4605 C.2 1 noname -0.0241 22 C16 -2.4701 -0.2092 5.3584 C.2 1 noname -0.0118 23 C17 -3.2483 -0.5472 6.4835 C.2 1 noname -0.0332 24 N5 -3.4180 -1.8027 6.9562 N.2 1 noname -0.2368 25 N6 -4.0924 0.3096 7.0920 N.3 1 noname -0.0439 26 C18 -4.5103 -1.7739 7.7231 C.2 1 noname 0.0067 27 C19 -4.9292 -0.4507 7.8069 C.2 1 noname -0.0813 28 H1 1.4188 -5.7284 -1.5241 H 1 noname 0.0590 29 H2 -0.2199 -6.5432 -1.0604 H 1 noname 0.0590 30 H3 -1.3832 -4.5288 -1.9834 H 1 noname 0.0499 31 H4 0.7118 -1.9359 -2.6015 H 1 noname 0.0670 32 H5 0.5627 -5.2207 -3.5632 H 1 noname 0.0247 33 H6 -0.3460 -3.6990 -3.7273 H 1 noname 0.0247 34 H7 1.2580 -3.6990 -2.9556 H 1 noname 0.0247 35 H8 0.9136 0.5768 -2.3650 H 1 noname 0.0815 36 H9 -0.5254 2.9086 1.5575 H 1 noname 0.0864 37 H10 -1.4389 2.4933 3.5377 H 1 noname 0.0629 38 H11 -1.4967 -1.7890 2.4897 H 1 noname 0.0629 39 H12 -2.3755 1.9654 5.7901 H 1 noname 0.0630 40 H13 -2.4146 -2.3310 4.7286 H 1 noname 0.0630 41 H14 -4.0971 1.3174 7.0256 H 1 noname 0.1537 42 H15 -4.9660 -2.6497 8.1853 H 1 noname 0.0853 43 H16 -5.7893 -0.0650 8.3541 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 11 13 1 14 11 14 2 15 12 13 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 17 2 20 16 18 2 21 16 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 2 32 5 28 1 33 5 29 1 34 7 30 1 35 9 31 1 36 10 32 1 37 10 33 1 38 10 34 1 39 12 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 25 41 1 46 26 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1