@MOLECULE DB07102 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1772 -5.9822 2.1566 O.2 1 noname -0.2496 2 C1 -2.1242 -5.6139 2.7206 C.2 1 noname 0.1437 3 O2 -1.0243 -6.3952 2.6733 O.3 1 noname -0.2140 4 C2 -2.0838 -4.3387 3.4305 C.3 1 noname 0.0917 5 N1 -1.7567 -4.5736 4.8359 N.3 1 noname -0.3194 6 C3 -1.0179 -3.4387 2.8022 C.3 1 noname -0.0201 7 C4 -0.9756 -2.1025 3.5462 C.3 1 noname 0.0235 8 C5 0.0415 -1.2436 2.9467 C.2 1 noname 0.1286 9 O3 1.2171 -1.2780 3.3700 O.2 1 noname -0.2761 10 N2 -0.2852 -0.4186 1.9426 N.3 1 noname -0.1421 11 C6 0.6483 0.3696 1.3923 C.2 1 noname -0.0333 12 C7 1.9760 -0.0411 1.3640 C.2 1 noname -0.0261 13 C8 0.2891 1.5980 0.8499 C.2 1 noname -0.0261 14 C9 2.9444 0.7766 0.7932 C.2 1 noname -0.0223 15 C10 1.2575 2.4156 0.2791 C.2 1 noname -0.0223 16 C11 2.5851 2.0049 0.2508 C.2 1 noname -0.0002 17 O4 3.5256 2.7990 -0.3036 O.3 1 noname -0.2724 18 C12 3.6493 2.4931 -1.6847 C.3 1 noname 0.0784 19 C13 4.6664 3.3519 -2.2843 C.2 1 noname -0.0434 20 C14 4.3275 4.2077 -3.3258 C.2 1 noname -0.0497 21 C15 5.9737 3.3137 -1.8135 C.2 1 noname -0.0497 22 C16 5.2959 5.0254 -3.8966 C.2 1 noname -0.0585 23 C17 6.9421 4.1314 -2.3843 C.2 1 noname -0.0585 24 C18 6.6032 4.9872 -3.4258 C.2 1 noname -0.0611 25 H1 -0.7377 -6.5987 3.5666 H 1 noname 0.2213 26 H2 -3.0765 -3.8911 3.3812 H 1 noname 0.0571 27 H3 -0.7918 -4.6547 5.1231 H 1 noname 0.1191 28 H4 -2.4956 -4.6547 5.5197 H 1 noname 0.1191 29 H5 -0.0567 -3.9239 2.9719 H 1 noname 0.0293 30 H6 -1.3476 -3.2228 1.7860 H 1 noname 0.0293 31 H7 -1.9287 -1.6013 3.3772 H 1 noname 0.0361 32 H8 -0.6378 -2.3023 4.5630 H 1 noname 0.0361 33 H9 -1.2351 -0.3908 1.6005 H 1 noname 0.1370 34 H10 2.2577 -1.0043 1.7893 H 1 noname 0.0640 35 H11 -0.7520 1.9200 0.8721 H 1 noname 0.0640 36 H12 3.9855 0.4545 0.7709 H 1 noname 0.0650 37 H13 0.9758 3.3788 -0.1462 H 1 noname 0.0650 38 H14 4.0179 1.4688 -1.7393 H 1 noname 0.0623 39 H15 2.6951 2.7541 -2.1424 H 1 noname 0.0623 40 H16 3.3024 4.2377 -3.6949 H 1 noname 0.0626 41 H17 6.2395 2.6426 -0.9968 H 1 noname 0.0626 42 H18 5.0301 5.6965 -4.7133 H 1 noname 0.0622 43 H19 7.9673 4.1014 -2.0152 H 1 noname 0.0622 44 H20 7.3626 5.6284 -3.8734 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 2 12 11 13 1 13 12 14 1 14 13 15 2 15 14 16 2 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 2 21 19 21 1 22 20 22 1 23 21 23 2 24 22 24 2 25 23 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 10 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 18 38 1 40 18 39 1 41 20 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 24 44 1 @SUBSTRUCTURE 1 noname 1