@MOLECULE 125374 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.6973 -3.3808 5.4855 O.3 1 noname -0.2487 2 C1 2.9346 -4.3777 4.9886 C.2 1 noname 0.0324 3 C2 4.5361 -2.8702 4.4598 C.3 1 noname 0.0440 4 N1 3.3935 -5.6714 5.0335 N.2 1 noname -0.2277 5 C3 1.6575 -4.0756 4.4211 C.2 1 noname 0.0027 6 C4 2.6991 -6.7563 4.5421 C.2 1 noname 0.0075 7 C5 0.9297 -5.1863 3.9100 C.2 1 noname -0.0267 8 C6 1.4209 -6.5370 3.9419 C.2 1 noname -0.0102 9 N2 0.7378 -7.6156 3.4163 N.3 1 noname 0.0061 10 C7 -0.5325 -7.5086 2.9330 C.2 1 noname 0.0206 11 N3 -0.6274 -7.1605 1.6146 N.2 1 noname -0.2520 12 C8 -1.6340 -7.4010 3.8341 C.2 1 noname 0.0005 13 C9 -1.7730 -6.6341 1.0813 C.2 1 noname -0.0026 14 C10 -1.6091 -7.6382 5.2419 C.2 1 noname 0.0643 15 C11 -2.8240 -6.9064 3.2582 C.2 1 noname -0.0189 16 C12 -2.9111 -6.4612 1.9258 C.2 1 noname -0.0178 17 N4 -0.7128 -8.5588 5.7441 N.2 1 noname -0.2499 18 C13 -2.4463 -6.9842 6.1890 C.2 1 noname 0.0375 19 N5 -4.0893 -5.9048 1.5329 N.3 1 noname -0.1300 20 C14 -0.6274 -8.9112 7.0565 C.2 1 noname 0.0551 21 N6 -3.3892 -6.0261 6.0956 N.2 1 noname -0.2203 22 C15 -2.3663 -7.3674 7.5157 C.2 1 noname 0.1149 23 C16 -4.1930 -4.5197 1.2187 C.3 1 noname 0.0082 24 C17 -5.3452 -6.5989 1.5481 C.3 1 noname 0.0035 25 N7 -1.4846 -8.3178 7.9427 N.2 1 noname -0.2290 26 C18 0.3525 -9.8958 7.5061 C.3 1 noname 0.0663 27 C19 -3.8961 -5.8594 7.3324 C.2 1 noname -0.0476 28 N8 -3.2787 -6.6771 8.2113 N.3 1 noname 0.0020 29 C20 -5.6224 -4.3020 0.7386 C.3 1 noname -0.0037 30 C21 -6.3930 -5.5193 1.2657 C.3 1 noname -0.0337 31 C22 -5.6304 -4.1908 -0.7935 C.3 1 noname 0.0473 32 O2 -6.9609 -3.9877 -1.2463 O.3 1 noname -0.3959 33 H1 4.9846 -3.6985 3.9113 H 1 noname 0.0535 34 H2 3.9448 -2.2601 3.7770 H 1 noname 0.0535 35 H3 5.3227 -2.2601 4.9037 H 1 noname 0.0535 36 H4 1.2629 -3.0604 4.3805 H 1 noname 0.0667 37 H5 3.1432 -7.7484 4.6248 H 1 noname 0.0857 38 H6 -0.0503 -4.9933 3.4735 H 1 noname 0.0641 39 H7 1.1858 -8.5202 3.3842 H 1 noname 0.1358 40 H8 -1.7787 -6.3631 0.0256 H 1 noname 0.0857 41 H9 -3.7222 -6.8662 3.8744 H 1 noname 0.0648 42 H10 -4.0559 -3.9803 2.1559 H 1 noname 0.0438 43 H11 -3.5157 -4.3419 0.3834 H 1 noname 0.0438 44 H12 -5.3280 -7.2976 0.7116 H 1 noname 0.0434 45 H13 -5.4877 -6.9681 2.5637 H 1 noname 0.0434 46 H14 0.3731 -9.9165 8.5957 H 1 noname 0.0312 47 H15 0.0772 -10.8808 7.1291 H 1 noname 0.0312 48 H16 1.3388 -9.6251 7.1291 H 1 noname 0.0312 49 H17 -4.6935 -5.1610 7.5864 H 1 noname 0.1013 50 H18 -3.4641 -6.7573 9.2009 H 1 noname 0.1552 51 H19 -6.0753 -3.3804 1.1040 H 1 noname 0.0340 52 H20 -7.0259 -5.8824 0.4559 H 1 noname 0.0284 53 H21 -6.8373 -5.2379 2.2203 H 1 noname 0.0284 54 H22 -5.0891 -3.2862 -1.0705 H 1 noname 0.0566 55 H23 -5.3285 -5.1540 -1.2048 H 1 noname 0.0566 56 H24 -7.5460 -3.8984 -0.4905 H 1 noname 0.2100 @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 1 23 18 22 2 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 22 28 1 30 22 25 1 31 29 23 1 32 24 30 1 33 27 28 1 34 29 31 1 35 29 30 1 36 31 32 1 37 3 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 13 40 1 45 15 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 26 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1