@MOLECULE 50308150 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6487 1.1507 -12.5384 O.2 1 noname -0.2543 2 C1 -2.7504 2.0188 -12.4932 C.2 1 noname 0.1210 3 N1 -2.5832 2.8344 -13.6172 N.3 1 noname -0.1180 4 N2 -1.9929 2.1000 -11.3281 N.3 1 noname -0.1233 5 C2 -3.4194 2.6412 -14.6767 C.2 1 noname 0.0128 6 C3 -2.3528 1.3174 -10.2868 C.2 1 noname -0.0025 7 C4 -3.1471 3.4883 -15.7873 C.2 1 noname 0.0221 8 C5 -4.5128 1.7067 -14.8026 C.2 1 noname -0.0159 9 C6 -3.6991 0.8500 -10.0020 C.2 1 noname -0.0216 10 C7 -1.2187 0.9743 -9.4967 C.2 1 noname -0.0216 11 N3 -3.9475 3.3406 -16.8782 N.2 1 noname -0.2473 12 C8 -5.3403 1.5599 -15.9428 C.2 1 noname -0.0194 13 C9 -3.9037 0.0029 -8.8984 C.2 1 noname -0.0110 14 C10 -1.4293 0.1373 -8.3853 C.2 1 noname -0.0110 15 C11 -4.9840 2.4503 -16.9911 C.2 1 noname -0.0041 16 C12 -2.7655 -0.3403 -8.1001 C.2 1 noname -0.0178 17 C13 -3.0020 -1.1687 -6.9764 C.2 1 noname 0.0802 18 N4 -2.0048 -1.5240 -6.1536 N.2 1 noname -0.2427 19 N5 -4.2338 -1.6309 -6.6631 N.2 1 noname -0.2427 20 C14 -2.1762 -2.3032 -5.0560 C.2 1 noname 0.0970 21 C15 -4.5001 -2.4144 -5.5882 C.2 1 noname 0.0970 22 N6 -3.4422 -2.7598 -4.7887 N.2 1 noname -0.2297 23 N7 -1.0577 -2.5680 -4.3050 N.3 1 noname -0.0538 24 N8 -5.8113 -2.7724 -5.3925 N.3 1 noname -0.0538 25 C16 -0.6789 -3.9374 -4.0095 C.3 1 noname 0.0296 26 C17 -0.1676 -1.4706 -3.9634 C.3 1 noname 0.0296 27 C18 -6.1829 -4.1565 -5.1930 C.3 1 noname 0.0296 28 C19 -6.8360 -1.7498 -5.4856 C.3 1 noname 0.0296 29 C20 0.8398 -4.1823 -4.3107 C.3 1 noname 0.0600 30 C21 1.1991 -1.7165 -4.6809 C.3 1 noname 0.0600 31 C22 -7.4533 -4.5526 -6.0198 C.3 1 noname 0.0600 32 C23 -7.8032 -2.1172 -6.6519 C.3 1 noname 0.0600 33 O2 1.4289 -3.1026 -5.1015 O.3 1 noname -0.3786 34 O3 -7.9136 -3.5436 -6.9717 O.3 1 noname -0.3786 35 H1 -1.8716 3.5498 -13.6630 H 1 noname 0.1385 36 H2 -1.1969 2.7153 -11.2400 H 1 noname 0.1385 37 H3 -2.3480 4.2295 -15.8019 H 1 noname 0.0856 38 H4 -4.7338 1.0520 -13.9596 H 1 noname 0.0640 39 H5 -4.5541 1.1345 -10.6152 H 1 noname 0.0639 40 H6 -0.2203 1.3410 -9.7353 H 1 noname 0.0639 41 H7 -6.1587 0.8429 -16.0063 H 1 noname 0.0639 42 H8 -4.9018 -0.3718 -8.6715 H 1 noname 0.0630 43 H9 -0.5783 -0.1344 -7.7606 H 1 noname 0.0630 44 H10 -5.5350 2.4504 -17.9316 H 1 noname 0.0839 45 H11 -0.8267 -4.0456 -2.9350 H 1 noname 0.0459 46 H12 -1.2581 -4.5465 -4.7034 H 1 noname 0.0459 47 H13 -0.6211 -0.5754 -4.3891 H 1 noname 0.0459 48 H14 -0.0066 -1.5411 -2.8877 H 1 noname 0.0459 49 H15 -5.3420 -4.7283 -5.5854 H 1 noname 0.0459 50 H16 -6.4422 -4.2241 -4.1365 H 1 noname 0.0459 51 H17 -7.3943 -1.8055 -4.5511 H 1 noname 0.0459 52 H18 -6.3132 -0.8319 -5.7543 H 1 noname 0.0459 53 H19 1.3703 -4.1538 -3.3589 H 1 noname 0.0580 54 H20 0.9086 -5.0647 -4.9468 H 1 noname 0.0580 55 H21 1.1738 -1.1512 -5.6125 H 1 noname 0.0580 56 H22 1.9814 -1.5227 -3.9469 H 1 noname 0.0580 57 H23 -7.1731 -5.4007 -6.6445 H 1 noname 0.0580 58 H24 -8.2762 -4.6460 -5.3112 H 1 noname 0.0580 59 H25 -8.8051 -1.8404 -6.3240 H 1 noname 0.0580 60 H26 -7.3836 -1.6744 -7.5552 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 15 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1