@MOLECULE 50336865 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0635 1.5003 -0.5653 O.3 1 noname -0.3786 2 C1 -1.9234 2.6728 -0.3880 C.3 1 noname 0.0600 3 C2 -0.6502 1.0193 -1.8849 C.3 1 noname 0.0600 4 C3 -2.0673 3.6316 -1.6101 C.3 1 noname 0.0296 5 C4 -1.2377 1.7881 -3.1025 C.3 1 noname 0.0296 6 N1 -1.2818 3.1888 -2.7341 N.3 1 noname -0.0563 7 C5 -0.4708 4.0959 -3.3663 C.2 1 noname 0.0852 8 N2 0.8629 3.8560 -3.4457 N.2 1 noname -0.2432 9 N3 -0.9089 5.2505 -3.9705 N.2 1 noname -0.2548 10 C6 1.7157 4.6197 -4.1800 C.2 1 noname 0.0416 11 C7 -0.0856 6.1165 -4.6590 C.2 1 noname 0.0276 12 N4 2.9223 4.0938 -4.4965 N.3 1 noname 0.0091 13 C8 1.2957 5.8066 -4.7720 C.2 1 noname -0.0208 14 C9 -0.6141 7.3126 -5.2193 C.2 1 noname -0.0027 15 C10 3.0217 2.8896 -5.1654 C.2 1 noname -0.0102 16 C11 -1.6607 8.0147 -4.5522 C.2 1 noname 0.0339 17 C12 -0.1369 7.9210 -6.4234 C.2 1 noname 0.0339 18 C13 4.2951 2.3008 -5.4102 C.2 1 noname 0.0075 19 C14 1.8736 2.1779 -5.6565 C.2 1 noname -0.0267 20 N5 -2.1481 9.1876 -5.0488 N.2 1 noname -0.2291 21 N6 -0.6502 9.0964 -6.8835 N.2 1 noname -0.2291 22 N7 4.3300 1.0905 -6.0873 N.2 1 noname -0.2277 23 C15 1.9220 0.9337 -6.3369 C.2 1 noname 0.0027 24 C16 -1.6532 9.7336 -6.2033 C.2 1 noname 0.0898 25 C17 3.2149 0.4075 -6.5319 C.2 1 noname 0.0324 26 N8 -2.1496 10.8890 -6.6663 N.3 1 noname -0.0795 27 O2 3.3650 -0.7778 -7.1605 O.3 1 noname -0.2487 28 C18 3.3370 -1.8274 -6.2045 C.3 1 noname 0.0440 29 H1 -2.9114 2.2479 -0.2108 H 1 noname 0.0580 30 H2 -1.4274 3.2445 0.3963 H 1 noname 0.0580 31 H3 0.4271 1.1839 -1.9033 H 1 noname 0.0580 32 H4 -1.0476 0.0056 -1.9358 H 1 noname 0.0580 33 H5 -3.1003 3.5777 -1.9537 H 1 noname 0.0459 34 H6 -1.6356 4.5925 -1.3299 H 1 noname 0.0459 35 H7 -0.5324 1.7141 -3.9303 H 1 noname 0.0459 36 H8 -2.2735 1.4776 -3.2396 H 1 noname 0.0459 37 H9 3.7535 4.6030 -4.2321 H 1 noname 0.1357 38 H10 2.0038 6.4525 -5.2913 H 1 noname 0.0679 39 H11 -2.1042 7.6413 -3.6291 H 1 noname 0.0848 40 H12 0.6556 7.4675 -7.0188 H 1 noname 0.0848 41 H13 5.2250 2.7676 -5.0855 H 1 noname 0.0857 42 H14 0.8880 2.6165 -5.5006 H 1 noname 0.0641 43 H15 1.0275 0.4177 -6.6858 H 1 noname 0.0667 44 H16 -1.5331 11.6697 -6.8407 H 1 noname 0.1273 45 H17 -3.1404 10.9791 -6.8407 H 1 noname 0.1273 46 H18 3.3483 -1.4044 -5.2000 H 1 noname 0.0535 47 H19 2.4309 -2.4180 -6.3399 H 1 noname 0.0535 48 H20 4.2102 -2.4655 -6.3399 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 14 16 2 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 23 2 25 20 24 2 26 21 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 12 37 1 41 13 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 23 43 1 47 26 44 1 48 26 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1