@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3948 28 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3036 0.0000 -1.6515 O.3 1 noname -0.2427 2 C1 -0.3867 0.6719 -0.9345 C.2 1 noname 0.0529 3 C2 -2.4206 0.8900 -1.8015 C.3 1 noname 0.1587 4 C3 -0.8648 1.9389 -0.6125 C.2 1 noname 0.0509 5 C4 0.8911 0.2440 -0.5335 C.2 1 noname 0.0358 6 O2 -2.0987 2.1109 -1.1164 O.3 1 noname -0.2427 7 C5 -0.0928 2.8489 0.1334 C.2 1 noname 0.0157 8 C6 1.6630 1.1540 0.2114 C.2 1 noname 0.0115 9 C7 1.1880 2.4260 0.5525 C.2 1 noname -0.0448 10 N1 2.9029 1.0060 0.6894 N.2 1 noname -0.2414 11 N2 2.1609 3.0450 1.2555 N.3 1 noname -0.0241 12 C8 3.1878 2.1640 1.3125 C.2 1 noname -0.0355 13 C9 2.1578 4.2980 1.8145 C.2 1 noname -0.0236 14 C10 1.0188 4.8000 2.4835 C.2 1 noname -0.0550 15 C11 3.3117 5.1140 1.7575 C.2 1 noname -0.0550 16 C12 1.0248 6.0810 3.0615 C.2 1 noname -0.0619 17 C13 3.3217 6.3950 2.3345 C.2 1 noname -0.0619 18 C14 2.1767 6.8800 2.9846 C.2 1 noname -0.0853 19 H1 -3.3146 0.4430 -1.3644 H 1 noname 0.0892 20 H2 -2.5937 1.0940 -2.8594 H 1 noname 0.0892 21 H3 1.2440 -0.6808 -0.7774 H 1 noname 0.0674 22 H4 -0.4499 3.7779 0.3515 H 1 noname 0.0671 23 H5 4.0767 2.3411 1.7845 H 1 noname 0.1019 24 H6 0.1798 4.2261 2.5676 H 1 noname 0.0642 25 H7 4.1517 4.7791 1.2836 H 1 noname 0.0642 26 H8 0.1948 6.4280 3.5416 H 1 noname 0.0623 27 H9 4.1606 6.9730 2.2796 H 1 noname 0.0623 28 H10 2.1817 7.8110 3.4036 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 19 1 7 3 20 1 8 4 7 1 9 4 6 1 10 5 8 2 11 5 21 1 12 7 9 2 13 7 22 1 14 8 10 1 15 8 9 1 16 9 11 1 17 10 12 2 18 11 13 1 19 11 12 1 20 12 23 1 21 13 14 2 22 13 15 1 23 14 16 1 24 14 24 1 25 15 17 2 26 15 25 1 27 16 18 2 28 16 26 1 29 17 18 1 30 17 27 1 31 18 28 1 @SUBSTRUCTURE 1 noname 1