@MOLECULE 111721 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.9761 -4.2210 4.2134 O.2 1 noname -0.2520 2 C1 3.7312 -4.3143 4.1493 C.2 1 noname 0.0509 3 O2 3.1522 -5.5236 3.9923 O.3 1 noname -0.2024 4 N1 2.9715 -3.2139 4.2364 N.3 1 noname -0.0268 5 C2 3.8351 -6.5521 3.2906 C.3 1 noname 0.0467 6 C3 1.4756 -3.3447 4.1574 C.3 1 noname 0.0214 7 C4 3.6306 -1.8805 4.4104 C.3 1 noname 0.0214 8 C5 0.7055 -2.0522 3.7240 C.3 1 noname 0.0180 9 C6 2.6493 -0.6825 4.5670 C.3 1 noname 0.0180 10 N2 1.5371 -0.8661 3.6674 N.3 1 noname -0.0882 11 C7 1.4065 0.0616 2.6741 C.2 1 noname 0.0564 12 N3 2.2848 -0.0532 1.6260 N.2 1 noname -0.2403 13 C8 0.4918 1.1588 2.7510 C.2 1 noname 0.0229 14 C9 2.3729 0.8780 0.6388 C.2 1 noname 0.0410 15 C10 -0.3842 1.2881 3.7090 C.1 1 noname -0.0112 16 C11 0.6057 2.1209 1.7190 C.2 1 noname 0.0319 17 N4 1.5301 1.9490 0.7251 N.2 1 noname -0.2610 18 C12 -1.1820 1.3861 4.5871 C.1 1 noname -0.0264 19 C13 -0.2620 3.2950 1.7151 C.3 1 noname 0.0469 20 C14 -2.0358 1.4875 5.5305 C.2 1 noname -0.0258 21 C15 0.4090 4.4276 2.4948 C.3 1 noname -0.0597 22 C16 -2.1859 0.4227 6.4655 C.2 1 noname 0.0130 23 C17 -2.8335 2.6710 5.6390 C.2 1 noname -0.0243 24 N5 -3.1208 0.5819 7.4648 N.2 1 noname -0.2633 25 C18 -3.7956 2.8079 6.6865 C.2 1 noname -0.0315 26 C19 -3.9093 1.7169 7.5968 C.2 1 noname 0.0173 27 N6 -4.7950 1.7882 8.5999 N.3 1 noname -0.1209 28 H1 4.2907 -7.2383 4.0045 H 1 noname 0.0536 29 H2 3.1279 -7.0960 2.6643 H 1 noname 0.0536 30 H3 4.6108 -6.1114 2.6643 H 1 noname 0.0536 31 H4 1.3046 -4.0799 3.3711 H 1 noname 0.0450 32 H5 1.1633 -3.5575 5.1798 H 1 noname 0.0450 33 H6 4.1739 -1.9578 5.3522 H 1 noname 0.0450 34 H7 4.1736 -1.7134 3.4802 H 1 noname 0.0450 35 H8 0.3766 -2.2008 2.6955 H 1 noname 0.0448 36 H9 -0.0244 -1.8334 4.5034 H 1 noname 0.0448 37 H10 2.2237 -0.7209 5.5698 H 1 noname 0.0448 38 H11 3.1567 0.2193 4.2244 H 1 noname 0.0448 39 H12 3.0837 0.7713 -0.1807 H 1 noname 0.1062 40 H13 -0.3352 3.6102 0.6742 H 1 noname 0.0329 41 H14 -1.1598 3.0061 2.2615 H 1 noname 0.0329 42 H15 0.3015 4.2461 3.5641 H 1 noname 0.0234 43 H16 1.4675 4.4682 2.2378 H 1 noname 0.0234 44 H17 -0.0638 5.3755 2.2378 H 1 noname 0.0234 45 H18 -1.5981 -0.4940 6.4173 H 1 noname 0.0853 46 H19 -2.7070 3.4769 4.9160 H 1 noname 0.0637 47 H20 -4.4126 3.7009 6.7862 H 1 noname 0.0656 48 H21 -4.4730 1.8151 9.5568 H 1 noname 0.1257 49 H22 -5.7844 1.8151 8.3990 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 14 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 25 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1