@MOLECULE DB02359 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.7761 2.3648 1.2638 O.3 1 noname -0.2783 2 C1 3.5956 3.0151 1.3401 C.2 1 noname -0.0087 3 C2 5.8346 3.3098 1.2107 C.3 1 noname 0.0423 4 C3 2.9168 3.3620 0.1777 C.2 1 noname -0.0124 5 C4 3.0588 3.3379 2.5809 C.2 1 noname -0.0200 6 C5 1.7012 4.0316 0.2563 C.2 1 noname -0.0165 7 C6 3.4805 3.0230 -1.1257 C.3 1 noname 0.0752 8 C7 1.8433 4.0076 2.6595 C.2 1 noname -0.0225 9 C8 1.1645 4.3544 1.4972 C.2 1 noname -0.0116 10 C9 2.5854 3.4912 -2.1798 C.2 1 noname -0.0367 11 O2 -0.0160 5.0048 1.5735 O.3 1 noname -0.2793 12 N1 1.5807 2.7583 -2.7085 N.2 1 noname -0.2206 13 N2 2.6548 4.7140 -2.7528 N.3 1 noname 0.0152 14 C10 0.2146 6.4059 1.5739 C.3 1 noname 0.0423 15 C11 1.0095 3.5354 -3.6381 C.2 1 noname 0.0210 16 C12 1.6424 4.7793 -3.6397 C.2 1 noname 0.1108 17 C13 3.6008 5.7225 -2.4767 C.3 1 noname -0.0409 18 C14 -0.0820 3.3215 -4.5144 C.2 1 noname 0.0721 19 N3 1.2139 5.8093 -4.4401 N.2 1 noname -0.2487 20 C15 4.8074 5.5574 -3.4028 C.3 1 noname -0.0372 21 N4 -0.4580 4.3749 -5.3033 N.2 1 noname -0.2586 22 N5 -0.7172 2.1429 -4.5687 N.3 1 noname -0.1031 23 C16 0.1440 5.6143 -5.2772 C.2 1 noname 0.0495 24 C17 5.8338 6.6518 -3.1032 C.3 1 noname -0.0546 25 C18 7.0404 6.4867 -4.0293 C.3 1 noname -0.0653 26 H1 6.1341 3.5773 2.2240 H 1 noname 0.0535 27 H2 6.6838 2.8750 0.6836 H 1 noname 0.0535 28 H3 5.4984 4.2027 0.6836 H 1 noname 0.0535 29 H4 3.5911 3.0659 3.4924 H 1 noname 0.0651 30 H5 1.1690 4.3037 -0.6552 H 1 noname 0.0654 31 H6 4.4067 3.5892 -1.2248 H 1 noname 0.0396 32 H7 3.4977 1.9349 -1.1877 H 1 noname 0.0396 33 H8 1.4224 4.2607 3.6326 H 1 noname 0.0651 34 H9 0.2736 6.7641 2.6017 H 1 noname 0.0535 35 H10 1.1518 6.6200 1.0602 H 1 noname 0.0535 36 H11 -0.6045 6.9091 1.0602 H 1 noname 0.0535 37 H12 3.1049 6.6600 -2.7286 H 1 noname 0.0473 38 H13 3.9295 5.5375 -1.4540 H 1 noname 0.0473 39 H14 5.2753 4.6077 -3.1437 H 1 noname 0.0282 40 H15 4.4506 5.7301 -4.4182 H 1 noname 0.0282 41 H16 -1.7266 2.1136 -4.5892 H 1 noname 0.1258 42 H17 -0.1866 1.2837 -4.5892 H 1 noname 0.1258 43 H18 -0.2196 6.4259 -5.9074 H 1 noname 0.1062 44 H19 5.3659 7.6015 -3.3623 H 1 noname 0.0264 45 H20 6.1905 6.4791 -2.0878 H 1 noname 0.0264 46 H21 7.9433 6.3631 -3.4312 H 1 noname 0.0230 47 H22 6.8981 5.6079 -4.6582 H 1 noname 0.0230 48 H23 7.1395 7.3714 -4.6582 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 15 18 1 19 15 16 2 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 2 25 20 24 1 26 21 23 1 27 24 25 1 28 3 26 1 29 3 27 1 30 3 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 17 37 1 40 17 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1