@MOLECULE DB02011 31 30 1 SMALL USER_CHARGES @ATOM 1 P1 4.4234 0.1209 0.6607 P 1 noname 0.0182 2 O1 5.7549 0.6095 0.4119 O.2 1 noname -0.2284 3 O2 3.7102 1.0574 1.6537 O.3 1 noname -0.1928 4 O3 4.4999 -1.2970 1.2567 O.3 1 noname -0.1928 5 C1 3.5798 0.0770 -0.7567 C.3 1 noname 0.1284 6 C2 2.2298 -0.4183 -0.5044 C.2 1 noname 0.0440 7 O4 1.9918 -1.6439 -0.5673 O.2 1 noname -0.2924 8 N1 1.2459 0.4408 -0.2054 N.3 1 noname -0.0762 9 C3 -0.0579 -0.0376 0.0382 C.3 1 noname 0.0028 10 C4 -0.9825 1.1398 0.3541 C.3 1 noname -0.0382 11 C5 -2.3972 0.6207 0.6185 C.3 1 noname -0.0271 12 C6 -3.3218 1.7981 0.9343 C.3 1 noname 0.0913 13 N2 -4.6736 1.3021 1.1869 N.3 1 noname -0.3194 14 C7 -3.3446 2.7169 -0.2001 C.2 1 noname 0.1437 15 O5 -2.9745 3.9017 -0.0523 O.2 1 noname -0.2496 16 O6 -3.7653 2.2869 -1.4086 O.3 1 noname -0.2140 17 H1 3.9156 0.7876 2.5518 H 1 noname 0.2259 18 H2 4.4969 -1.2419 2.2151 H 1 noname 0.2259 19 H3 3.4366 1.0973 -1.1126 H 1 noname 0.0514 20 H4 4.0294 -0.6702 -1.4106 H 1 noname 0.0514 21 H5 1.4806 1.4223 -0.1648 H 1 noname 0.1309 22 H6 -0.3827 -0.4818 -0.9027 H 1 noname 0.0432 23 H7 0.0238 -0.6550 0.9328 H 1 noname 0.0432 24 H8 -0.6280 1.5766 1.2877 H 1 noname 0.0280 25 H9 -1.0345 1.7497 -0.5478 H 1 noname 0.0280 26 H10 -2.7517 0.1839 -0.3152 H 1 noname 0.0288 27 H11 -2.3452 0.0108 1.5203 H 1 noname 0.0288 28 H12 -2.9915 2.3519 1.8131 H 1 noname 0.0571 29 H13 -5.4419 1.9519 1.2742 H 1 noname 0.1191 30 H14 -4.8393 0.3096 1.2742 H 1 noname 0.1191 31 H15 -3.7703 1.3271 -1.4229 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 14 15 2 15 14 16 1 16 3 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 16 31 1 @SUBSTRUCTURE 1 noname 1