@MOLECULE 111680 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.4229 -0.7349 -3.6179 O.3 1 noname -0.3926 2 C1 -0.0822 -1.0745 -2.3301 C.3 1 noname 0.0591 3 C2 -1.6190 -0.7779 -2.2726 C.3 1 noname -0.0048 4 C3 0.4245 -2.5027 -1.9471 C.3 1 noname -0.0134 5 C4 -2.4795 -1.7736 -1.4171 C.3 1 noname 0.0096 6 C5 -1.8306 0.6523 -1.7598 C.3 1 noname -0.0588 7 C6 -0.7090 -3.5284 -1.6754 C.3 1 noname 0.0070 8 N1 -1.7684 -2.9286 -0.9039 N.3 1 noname -0.0897 9 C7 -1.9393 -3.4012 0.3680 C.2 1 noname 0.0559 10 N2 -0.9985 -3.0044 1.2862 N.2 1 noname -0.2414 11 C8 -2.9562 -4.3392 0.7252 C.2 1 noname 0.0211 12 C9 -0.9492 -3.5012 2.5530 C.2 1 noname 0.0406 13 C10 -3.8853 -4.7232 -0.1051 C.1 1 noname -0.0116 14 C11 -2.8859 -4.8498 2.0455 C.2 1 noname 0.0305 15 N3 -1.8979 -4.4219 2.8894 N.2 1 noname -0.2628 16 C12 -4.7286 -5.0559 -0.8736 C.1 1 noname -0.0264 17 C13 -3.8659 -5.8302 2.5039 C.3 1 noname 0.0410 18 C14 -5.6304 -5.4158 -1.7033 C.2 1 noname -0.0258 19 C15 -5.3905 -5.2981 -3.1026 C.2 1 noname 0.0130 20 C16 -6.8728 -5.9346 -1.2173 C.2 1 noname -0.0243 21 N4 -6.3944 -5.7005 -3.9553 N.2 1 noname -0.2633 22 C17 -7.8963 -6.3443 -2.1260 C.2 1 noname -0.0315 23 C18 -7.6104 -6.2077 -3.5153 C.2 1 noname 0.0173 24 N5 -8.5328 -6.5758 -4.4150 N.3 1 noname -0.1209 25 H1 0.6152 -1.5377 -4.1081 H 1 noname 0.2104 26 H2 0.3672 -0.3965 -1.6045 H 1 noname 0.0603 27 H3 -1.9815 -0.8854 -3.2949 H 1 noname 0.0339 28 H4 0.9547 -2.8760 -2.8233 H 1 noname 0.0306 29 H5 0.9507 -2.3885 -0.9994 H 1 noname 0.0306 30 H6 -2.7903 -1.2379 -0.5202 H 1 noname 0.0439 31 H7 -3.2285 -2.2020 -2.0831 H 1 noname 0.0439 32 H8 -1.8304 0.6512 -0.6698 H 1 noname 0.0235 33 H9 -1.0255 1.2913 -2.1226 H 1 noname 0.0235 34 H10 -2.7863 1.0308 -2.1226 H 1 noname 0.0235 35 H11 -1.1633 -3.7841 -2.6327 H 1 noname 0.0436 36 H12 -0.3020 -4.3136 -1.0383 H 1 noname 0.0436 37 H13 -0.1879 -3.1776 3.2628 H 1 noname 0.1062 38 H14 -3.8816 -5.8460 3.5936 H 1 noname 0.0296 39 H15 -4.8532 -5.5592 2.1301 H 1 noname 0.0296 40 H16 -3.5943 -6.8175 2.1301 H 1 noname 0.0296 41 H17 -4.4586 -4.9083 -3.5122 H 1 noname 0.0853 42 H18 -7.0413 -6.0186 -0.1437 H 1 noname 0.0637 43 H19 -8.8491 -6.7418 -1.7764 H 1 noname 0.0656 44 H20 -9.2046 -5.9022 -4.7540 H 1 noname 0.1257 45 H21 -8.5562 -7.5269 -4.7540 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 12 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1