@MOLECULE 50394865 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.4792 -5.2083 2.7236 O.3 1 noname -0.2487 2 C1 4.8055 -4.1222 2.2889 C.2 1 noname 0.0326 3 C2 4.7848 -6.3837 2.3329 C.3 1 noname 0.0440 4 N1 5.0915 -3.6031 1.0392 N.2 1 noname -0.2277 5 C3 3.8215 -3.5385 3.1212 C.2 1 noname 0.0027 6 C4 4.4507 -2.4900 0.5087 C.2 1 noname 0.0076 7 C5 3.1719 -2.3950 2.5611 C.2 1 noname -0.0266 8 C6 3.4347 -1.8329 1.2883 C.2 1 noname -0.0101 9 N2 2.7805 -0.7315 0.7978 N.3 1 noname 0.0105 10 C7 1.8119 0.2718 0.9897 C.2 1 noname 0.0493 11 N3 1.8961 0.9786 -0.1888 N.2 1 noname -0.2372 12 C8 0.8459 0.7261 1.9806 C.2 1 noname 0.0214 13 C9 1.1463 2.0759 -0.5094 C.2 1 noname 0.0376 14 C10 0.5091 0.2342 3.2776 C.2 1 noname 0.0829 15 C11 0.0696 1.8835 1.6174 C.2 1 noname 0.0243 16 C12 0.1943 2.5698 0.3996 C.2 1 noname 0.0165 17 N4 -0.4616 0.8384 4.0571 N.2 1 noname -0.2163 18 N5 1.1402 -0.8545 3.7891 N.2 1 noname -0.2377 19 O2 -0.5627 3.6508 0.1150 O.3 1 noname -0.2727 20 C13 -0.7875 0.3760 5.2921 C.2 1 noname 0.0966 21 C14 0.8255 -1.3333 5.0289 C.2 1 noname 0.0688 22 C15 -1.7587 3.2352 -0.5278 C.3 1 noname 0.0424 23 N6 -0.1358 -0.7072 5.7604 N.2 1 noname -0.2266 24 N7 -1.7318 0.9808 6.0257 N.3 1 noname -0.0771 25 C16 1.5136 -2.5046 5.5637 C.3 1 noname 0.0696 26 H1 4.4633 -6.9279 3.2210 H 1 noname 0.0535 27 H2 3.9128 -6.1101 1.7390 H 1 noname 0.0535 28 H3 5.4453 -7.0155 1.7390 H 1 noname 0.0535 29 H4 3.5845 -3.9355 4.1083 H 1 noname 0.0667 30 H5 4.7352 -2.1442 -0.4850 H 1 noname 0.0857 31 H6 2.4044 -1.9058 3.1608 H 1 noname 0.0641 32 H7 3.1996 -0.6007 -0.1118 H 1 noname 0.1358 33 H8 1.3056 2.5509 -1.4774 H 1 noname 0.0868 34 H9 -0.6697 2.2700 2.3189 H 1 noname 0.0659 35 H10 -2.5042 2.9762 0.2241 H 1 noname 0.0535 36 H11 -2.1371 4.0459 -1.1504 H 1 noname 0.0535 37 H12 -1.5529 2.3645 -1.1504 H 1 noname 0.0535 38 H13 -1.6160 1.9453 6.3022 H 1 noname 0.1273 39 H14 -2.5594 0.4721 6.3022 H 1 noname 0.1273 40 H15 1.4941 -2.4715 6.6531 H 1 noname 0.0312 41 H16 1.0128 -3.4092 5.2187 H 1 noname 0.0312 42 H17 2.5475 -2.5077 5.2187 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 13 33 1 36 15 34 1 37 22 35 1 38 22 36 1 39 22 37 1 40 24 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1