@MOLECULE DB03658 46 47 1 SMALL USER_CHARGES @ATOM 1 S1 -6.1760 1.6610 1.7630 S.3 1 noname -0.1317 2 C1 -5.1300 2.2029 3.1627 C.3 1 noname 0.0370 3 C2 -5.0803 0.3857 1.0325 C.3 1 noname 0.0842 4 C3 -4.2086 0.9636 3.2758 C.3 1 noname 0.1090 5 C4 -5.9868 2.3182 4.4250 C.3 1 noname -0.0486 6 C5 -4.2916 3.4633 2.9407 C.3 1 noname -0.0486 7 N1 -4.5940 -0.1160 2.3389 N.3 1 noname -0.2903 8 C6 -5.7299 -0.6413 0.0626 C.3 1 noname 0.1323 9 C7 -2.8268 1.3595 3.0202 C.2 1 noname 0.1445 10 N2 -4.8402 -1.6087 -0.3954 N.2 1 noname -0.2143 11 C8 -6.2263 0.0742 -1.2044 C.2 1 noname 0.1420 12 O1 -1.9551 1.1900 3.8999 O.2 1 noname -0.2491 13 O2 -2.4905 1.9088 1.8337 O.3 1 noname -0.2136 14 C9 -4.3654 -2.5110 0.3760 C.2 1 noname 0.0325 15 O3 -7.4087 0.0365 -1.5026 O.2 1 noname -0.2960 16 O4 -4.7605 -2.5628 1.6344 O.3 1 noname -0.2591 17 C10 -3.4127 -3.4658 -0.1024 C.3 1 noname 0.0948 18 N3 -4.0224 -4.7953 0.0938 N.3 1 noname -0.3172 19 C11 -2.0858 -3.2676 0.5516 C.2 1 noname -0.0563 20 C12 -1.7439 -3.9108 1.7956 C.2 1 noname -0.0411 21 C13 -1.1375 -2.4083 -0.1051 C.2 1 noname -0.0411 22 C14 -0.4493 -3.7094 2.3673 C.2 1 noname -0.0293 23 C15 0.1598 -2.2035 0.4672 C.2 1 noname -0.0293 24 C16 0.4820 -2.8620 1.6912 C.2 1 noname -0.0014 25 O5 1.7068 -2.6786 2.2285 O.3 1 noname -0.2861 26 H1 -4.2584 0.5511 0.3359 H 1 noname 0.0610 27 H2 -4.2663 0.5374 4.2773 H 1 noname 0.0588 28 H3 -6.2338 1.3209 4.7889 H 1 noname 0.0245 29 H4 -5.4322 2.8580 5.1926 H 1 noname 0.0245 30 H5 -6.9049 2.8580 4.1929 H 1 noname 0.0245 31 H6 -4.0099 3.8868 3.9048 H 1 noname 0.0245 32 H7 -3.3927 3.2077 2.3796 H 1 noname 0.0245 33 H8 -4.8748 4.1935 2.3796 H 1 noname 0.0245 34 H9 -4.5313 -1.0976 2.5683 H 1 noname 0.1242 35 H10 -6.4862 -1.2036 0.6102 H 1 noname 0.0657 36 H11 -5.6945 0.6582 -1.9555 H 1 noname 0.1066 37 H12 -2.3103 1.2122 1.1982 H 1 noname 0.2213 38 H13 -4.8456 -3.4798 1.9056 H 1 noname 0.2196 39 H14 -3.2240 -3.3243 -1.1666 H 1 noname 0.0604 40 H15 -5.0261 -4.8857 0.1610 H 1 noname 0.1194 41 H16 -3.4359 -5.6149 0.1610 H 1 noname 0.1194 42 H17 -2.4652 -4.5501 2.3046 H 1 noname 0.0627 43 H18 -1.4024 -1.9113 -1.0383 H 1 noname 0.0627 44 H19 -0.1763 -4.1946 3.3044 H 1 noname 0.0650 45 H20 0.8897 -1.5574 -0.0206 H 1 noname 0.0650 46 H21 1.6410 -2.6884 3.1861 H 1 noname 0.2181 @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 8 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 14 16 1 17 14 17 1 18 17 18 1 19 17 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 24 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 8 35 1 37 11 36 1 38 13 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 25 46 1 @SUBSTRUCTURE 1 noname 1