@MOLECULE 50093082 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0469 4.6020 3.9894 O.2 1 noname -0.2678 2 C1 -0.6352 3.4685 3.6605 C.2 1 noname 0.1482 3 N1 -1.5238 2.3937 3.3145 N.3 1 noname -0.0941 4 C2 0.8795 3.1140 3.5946 C.3 1 noname 0.0760 5 C3 -1.1334 1.1938 2.7870 C.2 1 noname 0.0579 6 C4 -2.9023 2.5908 3.5356 C.3 1 noname 0.0096 7 N2 1.1689 1.8259 3.0226 N.3 1 noname -0.0862 8 N3 -2.0094 0.2395 2.3795 N.2 1 noname -0.2078 9 C5 0.2416 0.9195 2.6098 C.2 1 noname 0.0753 10 C6 -3.2649 2.1215 4.9459 C.3 1 noname -0.0515 11 C7 -1.6515 -0.9626 1.7930 C.2 1 noname 0.0188 12 N4 0.6194 -0.2483 2.0160 N.2 1 noname -0.2381 13 C8 -2.6588 -1.9037 1.3969 C.2 1 noname 0.0076 14 C9 -0.2641 -1.1882 1.5955 C.2 1 noname 0.0315 15 C10 -3.9295 -1.3972 1.0019 C.2 1 noname 0.0328 16 C11 -2.4173 -3.3208 1.3144 C.2 1 noname -0.0078 17 N5 -4.8689 -2.2945 0.5957 N.2 1 noname -0.2209 18 C12 -4.2148 0.0344 1.0315 C.3 1 noname 0.0385 19 C13 -3.4110 -4.2417 0.9025 C.2 1 noname 0.0058 20 C14 -4.6454 -3.6462 0.5590 C.2 1 noname 0.0412 21 C15 -5.8354 -4.3197 0.3235 C.2 1 noname 0.1001 22 N6 -6.7304 -3.9852 -0.6159 N.2 1 noname -0.2603 23 N7 -6.3514 -5.2701 1.1088 N.2 1 noname -0.1799 24 N8 -7.7627 -4.7395 -0.4657 N.3 1 noname 0.0008 25 C16 -7.5580 -5.5432 0.6011 C.2 1 noname -0.0083 26 H1 1.3461 3.8205 2.9081 H 1 noname 0.0529 27 H2 1.2367 3.0350 4.6214 H 1 noname 0.0529 28 H3 -3.0507 3.6696 3.4879 H 1 noname 0.0437 29 H4 -3.4052 1.9394 2.8209 H 1 noname 0.0437 30 H5 2.1252 1.5260 2.8974 H 1 noname 0.1303 31 H6 -3.2725 1.0319 4.9755 H 1 noname 0.0244 32 H7 -2.5284 2.4991 5.6552 H 1 noname 0.0244 33 H8 -4.2522 2.4991 5.2119 H 1 noname 0.0244 34 H9 0.1248 -2.0878 1.1185 H 1 noname 0.0863 35 H10 -1.4354 -3.7151 1.5762 H 1 noname 0.0631 36 H11 -4.2817 0.3702 2.0663 H 1 noname 0.0296 37 H12 -3.4150 0.5748 0.5251 H 1 noname 0.0296 38 H13 -5.1606 0.2269 0.5251 H 1 noname 0.0296 39 H14 -3.2402 -5.3172 0.8540 H 1 noname 0.0646 40 H15 -8.5737 -4.7072 -1.0668 H 1 noname 0.1766 41 H16 -8.2521 -6.2891 0.9884 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 2 17 13 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 17 20 2 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 25 1 29 4 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 10 31 1 35 10 32 1 36 10 33 1 37 14 34 1 38 16 35 1 39 18 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1