@MOLECULE 50093078 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0469 4.6020 3.9894 O.2 1 noname -0.2675 2 C1 -0.6352 3.4685 3.6605 C.2 1 noname 0.1489 3 N1 -1.5238 2.3937 3.3145 N.3 1 noname -0.0927 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 0.0580 6 C4 -2.9023 2.5908 3.5356 C.3 1 noname 0.0181 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 -0.2075 9 C5 0.2416 0.9195 2.6098 C.2 1 noname 0.0756 10 C6 -3.2649 2.1215 4.9459 C.3 1 noname -0.0489 11 C7 -3.2344 4.0774 3.3917 C.3 1 noname -0.0489 12 C8 -1.6515 -0.9626 1.7930 C.2 1 noname 0.0189 13 N4 0.6194 -0.2483 2.0160 N.2 1 noname -0.2381 14 C9 -2.6588 -1.9037 1.3969 C.2 1 noname 0.0076 15 C10 -0.2641 -1.1882 1.5955 C.2 1 noname 0.0316 16 C11 -3.9295 -1.3972 1.0019 C.2 1 noname 0.0328 17 C12 -2.4173 -3.3208 1.3144 C.2 1 noname -0.0078 18 N5 -4.8689 -2.2945 0.5957 N.2 1 noname -0.2209 19 C13 -4.2148 0.0344 1.0315 C.3 1 noname 0.0385 20 C14 -3.4110 -4.2417 0.9025 C.2 1 noname 0.0058 21 C15 -4.6454 -3.6462 0.5590 C.2 1 noname 0.0412 22 C16 -5.8354 -4.3197 0.3235 C.2 1 noname 0.1001 23 N6 -6.7304 -3.9852 -0.6159 N.2 1 noname -0.2603 24 N7 -6.3514 -5.2701 1.1088 N.2 1 noname -0.1799 25 N8 -7.7627 -4.7395 -0.4657 N.3 1 noname 0.0008 26 C17 -7.5580 -5.5432 0.6011 C.2 1 noname -0.0083 27 H1 1.3461 3.8205 2.9081 H 1 noname 0.0529 28 H2 1.2367 3.0350 4.6214 H 1 noname 0.0529 29 H3 -3.4011 1.9927 2.7730 H 1 noname 0.0471 30 H4 2.1252 1.5260 2.8974 H 1 noname 0.1303 31 H5 -3.2725 1.0319 4.9755 H 1 noname 0.0246 32 H6 -2.5284 2.4991 5.6552 H 1 noname 0.0246 33 H7 -4.2522 2.4991 5.2119 H 1 noname 0.0246 34 H8 -3.3343 4.5248 4.3806 H 1 noname 0.0246 35 H9 -2.4341 4.5773 2.8460 H 1 noname 0.0246 36 H10 -4.1713 4.1893 2.8460 H 1 noname 0.0246 37 H11 0.1248 -2.0878 1.1185 H 1 noname 0.0863 38 H12 -1.4354 -3.7151 1.5762 H 1 noname 0.0631 39 H13 -4.2817 0.3702 2.0663 H 1 noname 0.0296 40 H14 -3.4150 0.5748 0.5251 H 1 noname 0.0296 41 H15 -5.1606 0.2269 0.5251 H 1 noname 0.0296 42 H16 -3.2402 -5.3172 0.8540 H 1 noname 0.0646 43 H17 -8.5737 -4.7072 -1.0668 H 1 noname 0.1766 44 H18 -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 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 12 14 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 26 1 30 4 27 1 31 4 28 1 32 6 29 1 33 7 30 1 34 10 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 15 37 1 41 17 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 25 43 1 47 26 44 1 @SUBSTRUCTURE 1 noname 1