@MOLECULE DB01602 59 61 1 SMALL USER_CHARGES @ATOM 1 S1 2.5677 -0.6811 1.2121 S.3 1 noname -0.1316 2 C1 1.2142 -1.7857 1.7764 C.3 1 noname 0.0376 3 C2 1.7510 0.0430 -0.2682 C.3 1 noname 0.0887 4 C3 0.0773 -0.8510 1.2990 C.3 1 noname 0.1184 5 C4 1.2128 -1.8507 3.3050 C.3 1 noname -0.0486 6 C5 1.1701 -3.1328 1.0523 C.3 1 noname -0.0486 7 N1 0.3210 -0.1547 -0.0299 N.3 1 noname -0.0432 8 C6 1.6372 1.5481 -0.3745 C.3 1 noname 0.1135 9 C7 -1.1738 -1.6007 1.2333 C.2 1 noname 0.1588 10 C8 0.1949 1.3165 0.1031 C.2 1 noname 0.0603 11 N2 2.3837 2.1501 0.6591 N.3 1 noname -0.0635 12 O1 -2.1518 -1.2465 1.9266 O.2 1 noname -0.2447 13 O2 -1.2744 -2.6765 0.4239 O.3 1 noname -0.1794 14 O3 -0.7293 2.0765 0.4648 O.2 1 noname -0.2864 15 C9 2.9373 3.3558 0.4710 C.2 1 noname 0.0519 16 C10 -2.4913 -3.4056 0.3601 C.3 1 noname 0.1751 17 O4 2.7920 3.9468 -0.6208 O.2 1 noname -0.2885 18 C11 3.7103 3.9791 1.5413 C.3 1 noname 0.1045 19 O5 -2.2591 -4.7495 0.7557 O.3 1 noname -0.1479 20 C12 -3.0260 -3.3810 -1.0732 C.3 1 noname -0.0123 21 N3 2.8584 4.1610 2.7155 N.3 1 noname -0.3166 22 C13 4.2039 5.2777 1.0924 C.2 1 noname -0.0438 23 C14 -2.3790 -5.1013 2.0536 C.2 1 noname 0.1467 24 C15 5.5711 5.5251 1.0510 C.2 1 noname -0.0499 25 C16 3.3067 6.2667 0.7064 C.2 1 noname -0.0499 26 O6 -2.1746 -6.2843 2.4018 O.2 1 noname -0.2075 27 O7 -2.7195 -4.1756 2.9752 O.3 1 noname -0.1683 28 C17 6.0411 6.7615 0.6236 C.2 1 noname -0.0586 29 C18 3.7766 7.5031 0.2789 C.2 1 noname -0.0586 30 C19 -2.8455 -4.5457 4.3404 C.3 1 noname 0.0560 31 C20 5.1438 7.7505 0.2376 C.2 1 noname -0.0611 32 C21 -1.8562 -3.7366 5.1816 C.3 1 noname -0.0408 33 H1 2.1767 -0.2985 -1.2118 H 1 noname 0.0611 34 H2 -0.0269 -0.0558 2.0371 H 1 noname 0.0595 35 H3 1.2125 -2.8929 3.6243 H 1 noname 0.0245 36 H4 2.1024 -1.3528 3.6907 H 1 noname 0.0245 37 H5 0.3225 -1.3528 3.6891 H 1 noname 0.0245 38 H6 1.1438 -3.9388 1.7856 H 1 noname 0.0245 39 H7 0.2781 -3.1805 0.4277 H 1 noname 0.0245 40 H8 2.0571 -3.2387 0.4277 H 1 noname 0.0245 41 H9 1.9451 2.1485 -1.2305 H 1 noname 0.0592 42 H10 2.5252 1.7071 1.5557 H 1 noname 0.1319 43 H11 -3.1737 -2.9651 1.0870 H 1 noname 0.0931 44 H12 4.5545 3.3395 1.7989 H 1 noname 0.0611 45 H13 -3.1587 -4.4027 -1.4291 H 1 noname 0.0282 46 H14 -3.9839 -2.8614 -1.0948 H 1 noname 0.0282 47 H15 -2.3162 -2.8614 -1.7169 H 1 noname 0.0282 48 H16 3.2721 4.2238 3.6347 H 1 noname 0.1194 49 H17 1.8562 4.2238 2.6074 H 1 noname 0.1194 50 H18 6.2747 4.7496 1.3538 H 1 noname 0.0626 51 H19 2.2346 6.0727 0.7388 H 1 noname 0.0626 52 H20 7.1132 6.9555 0.5912 H 1 noname 0.0622 53 H21 3.0730 8.2786 -0.0238 H 1 noname 0.0622 54 H22 -3.8544 -4.2513 4.6295 H 1 noname 0.0570 55 H23 -2.5494 -5.5937 4.3860 H 1 noname 0.0570 56 H24 5.5123 8.7200 -0.0976 H 1 noname 0.0622 57 H25 -2.0587 -3.9022 6.2397 H 1 noname 0.0254 58 H26 -0.8392 -4.0545 4.9521 H 1 noname 0.0254 59 H27 -1.9660 -2.6767 4.9521 H 1 noname 0.0254 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 13 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 22 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 25 29 2 31 27 30 1 32 28 31 2 33 29 31 1 34 30 32 1 35 3 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 6 39 1 42 6 40 1 43 8 41 1 44 11 42 1 45 16 43 1 46 18 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 24 50 1 53 25 51 1 54 28 52 1 55 29 53 1 56 30 54 1 57 30 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 @SUBSTRUCTURE 1 noname 1