@MOLECULE 174743 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 9.4103 0.6439 1.2233 O.3 1 noname -0.3783 2 C1 8.3835 1.0221 0.2563 C.3 1 noname 0.0625 3 C2 9.0312 0.0486 2.5034 C.3 1 noname 0.0599 4 C3 7.0880 1.6382 0.8929 C.3 1 noname 0.0365 5 C4 7.5257 0.1279 2.8901 C.3 1 noname 0.0284 6 N1 6.9787 1.3457 2.3384 N.3 1 noname -0.0854 7 C5 7.0786 3.1374 0.5106 C.3 1 noname -0.0469 8 C6 6.4196 2.2269 3.2327 C.2 1 noname 0.0619 9 N2 7.2660 2.7250 4.1674 N.2 1 noname -0.2232 10 C7 5.1038 2.7615 3.1656 C.2 1 noname 0.0098 11 C8 6.9437 3.7114 5.0569 C.2 1 noname 0.0832 12 C9 4.7956 3.8390 4.0589 C.2 1 noname 0.0567 13 C10 4.0669 2.3298 2.2998 C.2 1 noname -0.0084 14 N3 5.6980 4.2568 4.9512 N.2 1 noname -0.2162 15 C11 7.8821 4.1563 6.0642 C.2 1 noname 0.0016 16 N4 3.5580 4.4228 4.0512 N.2 1 noname -0.2030 17 C12 2.7819 2.9317 2.3195 C.2 1 noname -0.0085 18 C13 7.4792 5.1974 6.9665 C.2 1 noname 0.0138 19 C14 9.1786 3.5360 6.1239 C.2 1 noname 0.0138 20 C15 2.5574 4.0042 3.2229 C.2 1 noname 0.0303 21 C16 8.4054 5.6234 7.9479 C.2 1 noname 0.0099 22 C17 10.0817 3.9838 7.1162 C.2 1 noname 0.0099 23 C18 1.3163 4.6287 3.2635 C.2 1 noname -0.0263 24 N5 9.6326 4.9888 7.9507 N.2 1 noname -0.2366 25 C19 0.8585 5.1885 4.4506 C.2 1 noname -0.0219 26 C20 0.5330 4.6935 2.1171 C.2 1 noname -0.0330 27 C21 -0.3827 5.8130 4.4913 C.2 1 noname -0.0348 28 C22 -0.7082 5.3181 2.1577 C.2 1 noname -0.0496 29 C23 -1.1660 5.8778 3.3448 C.2 1 noname -0.0396 30 C24 -0.8635 6.4010 5.7381 C.3 1 noname 0.0683 31 O2 0.0414 7.4080 6.1665 O.3 1 noname -0.3915 32 H1 8.8510 1.8056 -0.3400 H 1 noname 0.0582 33 H2 8.0941 0.0808 -0.2110 H 1 noname 0.0582 34 H3 9.2638 -1.0092 2.3802 H 1 noname 0.0580 35 H4 9.5717 0.6433 3.2398 H 1 noname 0.0580 36 H5 6.1611 1.1732 0.5571 H 1 noname 0.0492 37 H6 7.0011 -0.6857 2.3890 H 1 noname 0.0459 38 H7 7.4563 0.2362 3.9725 H 1 noname 0.0459 39 H8 7.0749 3.7434 1.4166 H 1 noname 0.0247 40 H9 7.9672 3.3680 -0.0771 H 1 noname 0.0247 41 H10 6.1873 3.3569 -0.0771 H 1 noname 0.0247 42 H11 4.2623 1.5155 1.6021 H 1 noname 0.0632 43 H12 1.9893 2.5799 1.6591 H 1 noname 0.0645 44 H13 6.4915 5.6546 6.9077 H 1 noname 0.0646 45 H14 9.4701 2.7448 5.4332 H 1 noname 0.0646 46 H15 8.1828 6.4076 8.6714 H 1 noname 0.0839 47 H16 11.0837 3.5710 7.2330 H 1 noname 0.0839 48 H17 1.4727 5.1377 5.3496 H 1 noname 0.0633 49 H18 0.8920 4.2546 1.1862 H 1 noname 0.0629 50 H19 -1.3224 5.3689 1.2587 H 1 noname 0.0622 51 H20 -2.1392 6.3676 3.3767 H 1 noname 0.0626 52 H21 -1.8024 6.9081 5.5155 H 1 noname 0.0614 53 H22 -0.8330 5.6193 6.4971 H 1 noname 0.0614 54 H23 0.0628 7.4318 7.1260 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 30 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 7 40 1 45 7 41 1 46 13 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 25 48 1 53 26 49 1 54 28 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1