@MOLECULE DB02028 48 48 1 SMALL USER_CHARGES @ATOM 1 P1 2.1664 2.0999 6.3144 P 1 noname 0.0230 2 O1 2.1656 3.3892 7.0189 O.2 1 noname -0.1945 3 O2 0.6456 1.5972 6.1505 O.3 1 noname -0.1471 4 O3 3.0003 2.1969 4.9694 O.3 1 noname -0.1478 5 O4 2.9198 1.0457 7.2168 O.3 1 noname -0.1631 6 C1 0.3680 0.3087 5.5259 C.3 1 noname 0.1303 7 C2 2.5294 3.2564 4.1398 C.3 1 noname 0.1233 8 C3 0.5092 0.5532 4.0043 C.3 1 noname 0.1137 9 C4 -0.9841 -0.4077 5.9505 C.3 1 noname 0.1124 10 C5 3.3249 3.3070 2.9166 C.2 1 noname 0.1702 11 O5 -0.1660 1.7643 3.6638 O.3 1 noname -0.3873 12 C6 -0.0852 -0.5971 3.1661 C.3 1 noname 0.1316 13 O6 -0.7304 -1.7851 6.2699 O.3 1 noname -0.3873 14 C7 -2.1190 -0.4088 4.8569 C.3 1 noname 0.1125 15 O7 2.7725 3.1583 1.8052 O.2 1 noname -0.2801 16 C8 4.7656 3.5314 2.9915 C.3 1 noname 0.1041 17 O8 0.6269 -1.8662 3.2713 O.3 1 noname -0.1483 18 C9 -1.6370 -0.7560 3.3899 C.3 1 noname 0.1315 19 O9 -3.3011 -1.0995 5.2787 O.3 1 noname -0.3873 20 O10 5.4472 2.4273 2.4147 O.3 1 noname -0.3884 21 P2 2.0632 -1.8495 2.5507 P 1 noname 0.0165 22 O11 -2.3360 0.1569 2.5002 O.3 1 noname -0.1483 23 O12 2.5967 -3.1995 2.3609 O.2 1 noname -0.1963 24 O13 1.9634 -1.1318 1.1454 O.3 1 noname -0.1643 25 O14 3.0540 -1.0183 3.4679 O.3 1 noname -0.1643 26 P3 -2.2431 -0.1352 0.9252 P 1 noname 0.0165 27 O15 -3.1191 0.8127 0.2097 O.2 1 noname -0.1963 28 O16 -2.6898 -1.6177 0.6085 O.3 1 noname -0.1643 29 O17 -0.7579 0.0510 0.4050 O.3 1 noname -0.1643 30 H1 2.7718 1.2529 8.1424 H 1 noname 0.2283 31 H2 1.1347 -0.3619 5.9138 H 1 noname 0.0671 32 H3 1.5120 2.9919 3.8516 H 1 noname 0.0660 33 H4 2.7184 4.1809 4.6854 H 1 noname 0.0660 34 H5 1.5600 0.6901 3.7489 H 1 noname 0.0658 35 H6 -1.3386 0.0906 6.8528 H 1 noname 0.0657 36 H7 -0.4224 2.2242 4.4664 H 1 noname 0.2106 37 H8 0.1333 -0.3499 2.1272 H 1 noname 0.0671 38 H9 -0.7103 -1.8940 7.2235 H 1 noname 0.2106 39 H10 -2.5399 0.5956 4.8097 H 1 noname 0.0657 40 H11 4.9918 4.3927 2.3630 H 1 noname 0.0647 41 H12 5.0369 3.5407 4.0472 H 1 noname 0.0647 42 H13 -1.9050 -1.7813 3.1347 H 1 noname 0.0671 43 H14 -3.3350 -1.1193 6.2379 H 1 noname 0.2106 44 H15 5.7940 1.8656 3.1118 H 1 noname 0.2106 45 H16 1.9142 -1.7931 0.4511 H 1 noname 0.2283 46 H17 2.8529 -1.1870 4.3913 H 1 noname 0.2283 47 H18 -2.8326 -2.0915 1.4312 H 1 noname 0.2283 48 H19 -0.1632 0.1255 1.1549 H 1 noname 0.2283 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 2 15 10 16 1 16 12 17 1 17 12 18 1 18 14 19 1 19 14 18 1 20 16 20 1 21 17 21 1 22 18 22 1 23 21 23 2 24 21 24 1 25 21 25 1 26 22 26 1 27 26 27 2 28 26 28 1 29 26 29 1 30 5 30 1 31 6 31 1 32 7 32 1 33 7 33 1 34 8 34 1 35 9 35 1 36 11 36 1 37 12 37 1 38 13 38 1 39 14 39 1 40 16 40 1 41 16 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 24 45 1 46 25 46 1 47 28 47 1 48 29 48 1 @SUBSTRUCTURE 1 noname 1