@MOLECULE DB01681 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2863 -1.4174 0.7501 O.2 1 noname -0.2551 2 C1 -1.0973 -0.6439 -0.2134 C.2 1 noname 0.1164 3 O2 -2.0077 -0.5688 -1.2074 O.3 1 noname -0.2162 4 C2 0.0502 0.1391 -0.2614 C.2 1 noname 0.1334 5 C3 1.2258 -0.3141 0.3258 C.2 1 noname 0.1334 6 C4 0.0222 1.3751 -0.8967 C.2 1 noname 0.1334 7 C5 2.3733 0.4689 0.2778 C.2 1 noname 0.1334 8 C6 1.2538 -1.5501 0.9610 C.2 1 noname 0.1164 9 C7 1.1697 2.1580 -0.9447 C.2 1 noname 0.1334 10 C8 -1.1534 1.8282 -1.4839 C.2 1 noname 0.1164 11 C9 2.3452 1.7049 -0.3574 C.2 1 noname 0.1334 12 C10 3.5488 0.0158 0.8650 C.2 1 noname 0.1164 13 O3 2.0293 -1.7412 1.9226 O.2 1 noname -0.2551 14 O4 0.4434 -2.5442 0.5395 O.3 1 noname -0.2162 15 C11 1.1416 3.3941 -1.5799 C.2 1 noname 0.1164 16 O5 -1.1044 2.5819 -2.4799 O.2 1 noname -0.2551 17 O6 -2.3481 1.4543 -0.9785 O.3 1 noname -0.2162 18 C12 3.4928 2.4878 -0.4055 C.2 1 noname 0.1164 19 O7 4.3717 0.8344 1.3289 O.2 1 noname -0.2551 20 O8 3.8019 -1.3085 0.9343 O.3 1 noname -0.2162 21 O9 1.8920 4.3145 -1.1896 O.2 1 noname -0.2551 22 O10 0.3041 3.6005 -2.6184 O.3 1 noname -0.2162 23 O11 3.6818 3.2614 -1.3690 O.2 1 noname -0.2551 24 O12 4.4032 2.4128 0.5885 O.3 1 noname -0.2162 25 H1 -2.2575 -1.4547 -1.4801 H 1 noname 0.2216 26 H2 0.0728 -2.9988 1.2995 H 1 noname 0.2216 27 H3 -2.3079 1.4669 -0.0194 H 1 noname 0.2216 28 H4 3.8532 -1.5767 1.8546 H 1 noname 0.2216 29 H5 0.0187 2.7549 -2.9722 H 1 noname 0.2216 30 H6 4.5850 1.4913 0.7871 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 11 1 16 10 16 2 17 10 17 1 18 11 18 1 19 12 19 2 20 12 20 1 21 15 21 2 22 15 22 1 23 18 23 2 24 18 24 1 25 3 25 1 26 14 26 1 27 17 27 1 28 20 28 1 29 22 29 1 30 24 30 1 @SUBSTRUCTURE 1 noname 1