@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3812 28 30 1 SMALL USER_CHARGES @ATOM 1 O1 0.5171 4.9208 -3.1923 O.2 1 noname -0.2597 2 C1 1.6360 4.9309 -2.7002 C.2 1 noname 0.0843 3 O2 2.4520 5.8819 -3.1212 O.3 1 noname -0.2191 4 C2 2.0290 4.0009 -1.7532 C.2 1 noname -0.0036 5 C3 1.1600 2.9650 -1.3422 C.2 1 noname -0.0005 6 C4 3.3149 4.0650 -1.1772 C.2 1 noname -0.0294 7 C5 1.5419 2.0111 -0.3742 C.2 1 noname -0.0046 8 C6 3.7209 3.1201 -0.2222 C.2 1 noname -0.0428 9 N1 0.6899 1.0081 0.0128 N.3 1 noname -0.0175 10 C7 2.8409 2.1001 0.1728 C.2 1 noname -0.0291 11 C8 -0.6370 1.0682 0.2558 C.2 1 noname -0.0474 12 C9 1.0419 -0.2817 0.2278 C.2 1 noname -0.0322 13 C10 -1.0590 -0.2147 0.6018 C.2 1 noname 0.0113 14 C11 -1.5580 2.1342 0.2398 C.2 1 noname -0.0304 15 N2 -0.0091 -1.0436 0.5808 N.2 1 noname -0.2288 16 C12 -2.3980 -0.4916 0.9148 C.2 1 noname -0.0105 17 C13 -2.9070 1.8742 0.5518 C.2 1 noname -0.0469 18 C14 -3.3260 0.5683 0.8839 C.2 1 noname -0.0439 19 H1 2.0510 6.4759 -3.7881 H 1 noname 0.2216 20 H2 0.2350 2.8970 -1.7692 H 1 noname 0.0651 21 H3 3.9669 4.8010 -1.4522 H 1 noname 0.0631 22 H4 4.6538 3.1751 0.1868 H 1 noname 0.0623 23 H5 3.1488 1.4252 0.8738 H 1 noname 0.0642 24 H6 1.9888 -0.6486 0.1218 H 1 noname 0.1019 25 H7 -1.2611 3.0832 0.0138 H 1 noname 0.0643 26 H8 -2.6920 -1.4365 1.1629 H 1 noname 0.0645 27 H9 -3.5860 2.6353 0.5409 H 1 noname 0.0623 28 H10 -4.3050 0.3913 1.1089 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 20 1 9 6 8 2 10 6 21 1 11 7 9 1 12 7 10 2 13 8 10 1 14 8 22 1 15 9 11 1 16 9 12 1 17 10 23 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 24 1 22 13 16 1 23 13 15 1 24 14 17 2 25 14 25 1 26 16 18 2 27 16 26 1 28 17 18 1 29 17 27 1 30 18 28 1 @SUBSTRUCTURE 1 noname 1