@MOLECULE 50093080 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0469 4.6020 3.9894 O.2 1 noname -0.2676 2 C1 -0.6352 3.4685 3.6605 C.2 1 noname 0.1488 3 N1 -1.5238 2.3937 3.3145 N.3 1 noname -0.0928 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 0.0360 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 -0.2076 9 C5 0.2416 0.9195 2.6098 C.2 1 noname 0.0755 10 C6 -3.2649 2.1215 4.9459 C.3 1 noname 0.0600 11 C7 -1.6515 -0.9626 1.7930 C.2 1 noname 0.0189 12 N4 0.6194 -0.2483 2.0160 N.2 1 noname -0.2381 13 O2 -4.6532 2.3201 5.1686 O.3 1 noname -0.3831 14 C8 -2.6588 -1.9037 1.3969 C.2 1 noname 0.0076 15 C9 -0.2641 -1.1882 1.5955 C.2 1 noname 0.0316 16 C10 -4.9898 1.8844 6.4775 C.3 1 noname 0.0356 17 C11 -3.9295 -1.3972 1.0019 C.2 1 noname 0.0328 18 C12 -2.4173 -3.3208 1.3144 C.2 1 noname -0.0078 19 N5 -4.8689 -2.2945 0.5957 N.2 1 noname -0.2209 20 C13 -4.2148 0.0344 1.0315 C.3 1 noname 0.0385 21 C14 -3.4110 -4.2417 0.9025 C.2 1 noname 0.0058 22 C15 -4.6454 -3.6462 0.5590 C.2 1 noname 0.0412 23 C16 -5.8354 -4.3197 0.3235 C.2 1 noname 0.1001 24 N6 -6.7304 -3.9852 -0.6159 N.2 1 noname -0.2603 25 N7 -6.3514 -5.2701 1.1088 N.2 1 noname -0.1799 26 N8 -7.7627 -4.7395 -0.4657 N.3 1 noname 0.0008 27 C17 -7.5580 -5.5432 0.6011 C.2 1 noname -0.0083 28 H1 1.3461 3.8205 2.9081 H 1 noname 0.0529 29 H2 1.2367 3.0350 4.6214 H 1 noname 0.0529 30 H3 -3.0507 3.6696 3.4879 H 1 noname 0.0464 31 H4 -3.4052 1.9394 2.8209 H 1 noname 0.0464 32 H5 2.1252 1.5260 2.8974 H 1 noname 0.1303 33 H6 -3.1144 1.0429 4.9920 H 1 noname 0.0580 34 H7 -2.7600 2.7732 5.6590 H 1 noname 0.0580 35 H8 0.1248 -2.0878 1.1185 H 1 noname 0.0863 36 H9 -4.9974 0.7948 6.5071 H 1 noname 0.0529 37 H10 -4.2532 2.2620 7.1867 H 1 noname 0.0529 38 H11 -5.9771 2.2620 6.7435 H 1 noname 0.0529 39 H12 -1.4354 -3.7151 1.5762 H 1 noname 0.0631 40 H13 -4.2817 0.3702 2.0663 H 1 noname 0.0296 41 H14 -3.4150 0.5748 0.5251 H 1 noname 0.0296 42 H15 -5.1606 0.2269 0.5251 H 1 noname 0.0296 43 H16 -3.2402 -5.3172 0.8540 H 1 noname 0.0646 44 H17 -8.5737 -4.7072 -1.0668 H 1 noname 0.1766 45 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 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 27 1 31 4 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 10 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 26 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1