@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3864 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1092 2.6822 0.9511 O.2 1 noname -0.2975 2 C1 -3.9192 2.8992 0.6302 C.2 1 noname 0.0095 3 N1 -3.6132 4.1733 0.3332 N.3 1 noname -0.0881 4 C2 -2.9631 1.8552 0.5872 C.2 1 noname 0.0004 5 C3 -1.6171 2.1113 0.2232 C.2 1 noname 0.0062 6 C4 -3.3432 0.5262 0.9072 C.2 1 noname -0.0069 7 C5 -0.6871 1.0532 0.1963 C.2 1 noname -0.0321 8 C6 -2.4152 -0.5308 0.8633 C.2 1 noname 0.0014 9 N2 0.6269 1.0043 -0.1136 N.3 1 noname 0.0015 10 C7 -1.0932 -0.2427 0.5003 C.2 1 noname 0.0189 11 C8 1.4689 2.0284 -0.4636 C.2 1 noname -0.0233 12 C9 0.9788 -0.2977 -0.0056 C.2 1 noname -0.0272 13 N3 -0.0531 -1.0737 0.3724 N.2 1 noname -0.2266 14 C10 2.4179 1.8564 -1.4976 C.2 1 noname -0.0531 15 C11 1.4338 3.2705 0.2104 C.2 1 noname -0.0531 16 C12 3.2919 2.8965 -1.8576 C.2 1 noname -0.0616 17 C13 2.3068 4.3126 -0.1465 C.2 1 noname -0.0616 18 C14 3.2359 4.1257 -1.1825 C.2 1 noname -0.0835 19 H1 -4.3033 4.8524 0.3772 H 1 noname 0.1274 20 H2 -2.7112 4.4154 0.0752 H 1 noname 0.1274 21 H3 -1.3161 3.0534 -0.0257 H 1 noname 0.0651 22 H4 -4.3083 0.3172 1.1723 H 1 noname 0.0631 23 H5 -2.6983 -1.4858 1.0873 H 1 noname 0.0646 24 H6 1.9188 -0.6597 -0.1755 H 1 noname 0.1019 25 H7 2.4698 0.9704 -2.0016 H 1 noname 0.0642 26 H8 0.7798 3.4165 0.9795 H 1 noname 0.0642 27 H9 3.9679 2.7575 -2.6096 H 1 noname 0.0623 28 H10 2.2698 5.2027 0.3515 H 1 noname 0.0623 29 H11 3.8719 4.8808 -1.4415 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 3 20 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 21 1 10 6 8 2 11 6 22 1 12 7 9 1 13 7 10 2 14 8 10 1 15 8 23 1 16 9 11 1 17 9 12 1 18 10 13 1 19 11 14 2 20 11 15 1 21 12 13 2 22 12 24 1 23 14 16 1 24 14 25 1 25 15 17 2 26 15 26 1 27 16 18 2 28 16 27 1 29 17 18 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1