@MOLECULE 174690 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.2832 -3.3455 -1.2688 O.3 1 noname -0.3783 2 C1 3.9105 -2.0680 -1.5684 C.3 1 noname 0.0625 3 C2 1.8199 -3.4014 -1.2090 C.3 1 noname 0.0599 4 C3 3.3651 -0.8990 -0.7075 C.3 1 noname 0.0365 5 C4 1.0866 -2.0603 -0.8976 C.3 1 noname 0.0284 6 N1 2.0048 -1.1816 -0.1931 N.3 1 noname -0.0850 7 C5 4.5458 -0.5455 0.2441 C.3 1 noname -0.0469 8 C6 1.5502 -0.7030 1.0138 C.2 1 noname 0.0588 9 N2 1.2653 -1.6419 1.9584 N.2 1 noname -0.2266 10 C7 1.4774 0.6624 1.4005 C.2 1 noname -0.0082 11 C8 1.0161 -1.3514 3.2670 C.2 1 noname 0.1058 12 C9 1.1959 0.9634 2.7699 C.2 1 noname 0.0532 13 C10 1.6681 1.7759 0.5357 C.2 1 noname -0.0133 14 N3 0.9644 -0.0441 3.6268 N.2 1 noname -0.2200 15 N4 0.9657 -2.2965 4.2604 N.3 1 noname -0.0025 16 N5 1.1793 2.2468 3.2450 N.2 1 noname -0.2037 17 C11 1.6075 3.1078 1.0317 C.2 1 noname -0.0099 18 C12 0.5338 -2.1020 5.5250 C.2 1 noname -0.0114 19 C13 1.5557 -3.5027 4.2061 C.2 1 noname -0.0498 20 C14 1.3613 3.3181 2.4153 C.2 1 noname 0.0302 21 N6 0.8786 -3.1481 6.2871 N.2 1 noname -0.2240 22 C15 -0.1986 -0.9282 5.9913 C.3 1 noname 0.0996 23 C16 1.5215 -4.0288 5.4993 C.2 1 noname 0.0175 24 C17 1.3055 4.6104 2.9241 C.2 1 noname -0.0382 25 O2 0.5404 -0.2872 7.0205 O.3 1 noname -0.3885 26 C18 0.5011 4.8907 4.0225 C.2 1 noname -0.0113 27 C19 2.0540 5.6224 2.3345 C.2 1 noname -0.0221 28 C20 0.4453 6.1830 4.5314 C.2 1 noname -0.0052 29 C21 1.9981 6.9147 2.8433 C.2 1 noname -0.0188 30 C22 1.1938 7.1950 3.9417 C.2 1 noname 0.0214 31 C23 -0.3995 6.4774 5.6851 C.3 1 noname 0.0708 32 O3 1.1396 8.4501 4.4359 O.3 1 noname -0.2736 33 O4 0.4040 6.9725 6.7461 O.3 1 noname -0.3914 34 C24 0.0989 9.1686 3.7900 C.3 1 noname 0.0423 35 H1 4.9579 -2.2039 -1.2992 H 1 noname 0.0582 36 H2 3.6361 -1.8606 -2.6027 H 1 noname 0.0582 37 H3 1.5257 -3.6885 -2.2186 H 1 noname 0.0580 38 H4 1.6157 -4.0683 -0.3714 H 1 noname 0.0580 39 H5 3.0599 0.0174 -1.2126 H 1 noname 0.0492 40 H6 0.8699 -1.5643 -1.8437 H 1 noname 0.0459 41 H7 0.2801 -2.2698 -0.1949 H 1 noname 0.0459 42 H8 4.2196 -0.6432 1.2796 H 1 noname 0.0247 43 H9 5.3774 -1.2256 0.0595 H 1 noname 0.0247 44 H10 4.8669 0.4796 0.0595 H 1 noname 0.0247 45 H11 1.8636 1.6061 -0.5231 H 1 noname 0.0632 46 H12 1.7479 3.9554 0.3609 H 1 noname 0.0645 47 H13 1.9723 -3.9565 3.3069 H 1 noname 0.0813 48 H14 -0.2417 -0.2231 5.1611 H 1 noname 0.0645 49 H15 -1.1199 -1.2841 6.4525 H 1 noname 0.0645 50 H16 1.9325 -4.9788 5.8406 H 1 noname 0.0853 51 H17 0.9453 -0.9503 7.5843 H 1 noname 0.2106 52 H18 -0.0858 4.0971 4.4849 H 1 noname 0.0634 53 H19 2.6847 5.4026 1.4731 H 1 noname 0.0630 54 H20 2.5851 7.7083 2.3809 H 1 noname 0.0650 55 H21 -1.0647 7.2923 5.3993 H 1 noname 0.0615 56 H22 -0.8147 5.5311 6.0318 H 1 noname 0.0615 57 H23 0.7756 6.2357 7.2368 H 1 noname 0.2105 58 H24 -0.5520 9.6180 4.5400 H 1 noname 0.0535 59 H25 0.5306 9.9521 3.1672 H 1 noname 0.0535 60 H26 -0.4807 8.4873 3.1672 H 1 noname 0.0535 @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 1 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 2 24 18 22 1 25 19 23 2 26 20 24 1 27 21 23 1 28 22 25 1 29 24 26 2 30 24 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 13 45 1 50 17 46 1 51 19 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 29 54 1 59 31 55 1 60 31 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1