@MOLECULE DB07023 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.4325 2.9625 4.6873 O.2 1 noname -0.2558 2 C1 3.2556 3.5863 3.6186 C.2 1 noname 0.0986 3 O2 3.3387 2.9967 2.3142 O.3 1 noname -0.1995 4 C2 2.9324 5.0330 3.5365 C.2 1 noname 0.0310 5 C3 3.6628 1.6147 2.3957 C.3 1 noname 0.1055 6 C4 2.8298 5.7538 4.7675 C.2 1 noname 0.0500 7 C5 2.7175 5.7447 2.3034 C.2 1 noname 0.0134 8 C6 2.5451 0.8502 1.7587 C.2 1 noname -0.0168 9 C7 5.0935 1.4332 1.8010 C.3 1 noname 0.0336 10 N1 2.5280 7.0969 4.6880 N.2 1 noname -0.2371 11 C8 2.4068 7.1323 2.2473 C.2 1 noname -0.0081 12 C9 2.5265 0.6128 0.3381 C.2 1 noname -0.0349 13 C10 1.4700 0.3914 2.6068 C.2 1 noname -0.0349 14 N2 6.0130 2.1998 2.5459 N.3 1 noname -0.1231 15 C11 2.3224 7.7769 3.5143 C.2 1 noname 0.0195 16 C12 1.4714 -0.1184 -0.2583 C.2 1 noname -0.0213 17 C13 0.3836 -0.3209 2.0190 C.2 1 noname -0.0213 18 C14 7.2144 2.0474 2.0464 C.2 1 noname -0.1449 19 C15 0.4283 -0.5551 0.6019 C.2 1 noname -0.0314 20 N3 8.2047 2.6554 2.5710 N.2 1 noname -0.2744 21 N4 7.3983 1.2702 1.0081 N.3 1 noname -0.1343 22 B1 -0.7552 -1.2783 -0.1403 B 1 noname 0.1249 23 O3 -1.8234 -0.4967 -0.8948 O.3 1 noname -0.2727 24 O4 -0.7845 -2.7739 -0.4215 O.3 1 noname -0.2761 25 C16 -2.6347 -1.5796 -1.3382 C.3 1 noname 0.0886 26 C17 -1.7119 -2.7930 -1.5065 C.3 1 noname 0.0594 27 C18 -3.3115 -1.2348 -2.6694 C.3 1 noname 0.0701 28 O5 -4.1286 -0.0856 -2.5013 O.3 1 noname -0.3935 29 H1 3.6716 1.2714 3.4302 H 1 noname 0.0675 30 H2 2.9782 5.2906 5.7430 H 1 noname 0.0847 31 H3 2.7943 5.2031 1.3605 H 1 noname 0.0632 32 H4 5.4016 0.3985 1.9515 H 1 noname 0.0463 33 H5 5.1096 1.8666 0.8010 H 1 noname 0.0463 34 H6 2.2461 7.6602 1.3073 H 1 noname 0.0639 35 H7 3.3259 0.9935 -0.2976 H 1 noname 0.0626 36 H8 1.4784 0.5808 3.6802 H 1 noname 0.0626 37 H9 5.8319 2.7902 3.3452 H 1 noname 0.1307 38 H10 2.0899 8.8392 3.5891 H 1 noname 0.0839 39 H11 1.4626 -0.3343 -1.3266 H 1 noname 0.0618 40 H12 -0.4485 -0.6725 2.6290 H 1 noname 0.0618 41 H13 8.1324 2.6110 3.5774 H 1 noname 0.1898 42 H14 6.6079 0.9706 0.4552 H 1 noname 0.1267 43 H15 8.3304 0.9706 0.7603 H 1 noname 0.1267 44 H16 -3.3981 -1.7343 -0.5757 H 1 noname 0.0634 45 H17 -1.1204 -2.6526 -2.4111 H 1 noname 0.0576 46 H18 -2.3064 -3.6977 -1.3789 H 1 noname 0.0576 47 H19 -2.5363 -0.9388 -3.3762 H 1 noname 0.0591 48 H20 -3.9971 -2.0443 -2.9199 H 1 noname 0.0591 49 H21 -4.2506 0.0860 -1.5647 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 16 19 2 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 25 26 1 30 27 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1