@MOLECULE 136370 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1134 -4.2713 1.5585 O.2 1 noname -0.2293 2 C1 -0.3735 -4.3795 0.5568 C.2 1 noname 0.1401 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 -0.0698 5 C2 0.4313 -5.6692 -1.0664 C.3 1 noname 0.0746 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 0.0523 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 -0.0281 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 C9 0.1368 -5.4929 -3.9819 C.3 1 noname -0.0612 14 C10 1.8327 -4.0111 -2.9000 C.3 1 noname -0.0612 15 N3 0.0458 0.5150 -0.4224 N.3 1 noname -0.0593 16 C11 -0.8168 0.6979 1.6215 C.2 1 noname 0.0611 17 N4 0.0799 1.7734 -0.1562 N.2 1 noname -0.2971 18 C12 -1.3932 0.3847 2.8835 C.2 1 noname -0.0277 19 C13 -0.4340 1.9344 1.0772 C.2 1 noname 0.0444 20 C14 -1.6511 1.4576 3.8029 C.2 1 noname -0.0256 21 C15 -1.6810 -0.9850 3.2021 C.2 1 noname -0.0256 22 C16 -2.1883 1.1680 5.0710 C.2 1 noname -0.0241 23 C17 -2.2118 -1.2941 4.4605 C.2 1 noname -0.0241 24 C18 -2.4701 -0.2092 5.3584 C.2 1 noname -0.0118 25 C19 -3.2483 -0.5472 6.4835 C.2 1 noname -0.0332 26 N5 -3.4180 -1.8027 6.9562 N.2 1 noname -0.2368 27 N6 -4.0924 0.3096 7.0920 N.3 1 noname -0.0439 28 C20 -4.5103 -1.7739 7.7231 C.2 1 noname 0.0067 29 C21 -4.9292 -0.4507 7.8069 C.2 1 noname -0.0813 30 H1 1.4188 -5.7284 -1.5241 H 1 noname 0.0590 31 H2 -0.2199 -6.5432 -1.0604 H 1 noname 0.0590 32 H3 -1.3832 -4.5288 -1.9834 H 1 noname 0.0504 33 H4 0.7118 -1.9359 -2.6015 H 1 noname 0.0670 34 H5 -0.1136 -3.3968 -3.5754 H 1 noname 0.0314 35 H6 0.9136 0.5768 -2.3650 H 1 noname 0.0815 36 H7 -0.0062 -6.3746 -3.3571 H 1 noname 0.0234 37 H8 -0.7412 -5.3473 -4.6112 H 1 noname 0.0234 38 H9 1.0158 -5.6323 -4.6112 H 1 noname 0.0234 39 H10 2.0608 -3.9725 -1.8349 H 1 noname 0.0234 40 H11 2.4002 -4.8177 -3.3642 H 1 noname 0.0234 41 H12 2.1033 -3.0627 -3.3642 H 1 noname 0.0234 42 H13 -0.5254 2.9086 1.5575 H 1 noname 0.0864 43 H14 -1.4389 2.4933 3.5377 H 1 noname 0.0629 44 H15 -1.4967 -1.7890 2.4897 H 1 noname 0.0629 45 H16 -2.3755 1.9654 5.7901 H 1 noname 0.0630 46 H17 -2.4146 -2.3310 4.7286 H 1 noname 0.0630 47 H18 -4.0971 1.3174 7.0256 H 1 noname 0.1537 48 H19 -4.9660 -2.6497 8.1853 H 1 noname 0.0853 49 H20 -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 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 2 34 5 30 1 35 5 31 1 36 7 32 1 37 9 33 1 38 10 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 14 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 27 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1