@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3814 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.4224 5.8034 -3.2019 O.2 1 noname -0.2975 2 C1 1.6053 4.9954 -2.7068 C.2 1 noname 0.0083 3 N1 0.3332 5.1075 -3.1228 N.3 1 noname -0.0881 4 C2 2.0103 4.0274 -1.7567 C.2 1 noname -0.0119 5 C3 1.1442 2.9834 -1.3597 C.2 1 noname -0.0127 6 C4 3.3003 4.0815 -1.1857 C.2 1 noname -0.0421 7 C5 1.5312 2.0154 -0.4066 C.2 1 noname -0.0084 8 C6 3.7093 3.1224 -0.2466 C.2 1 noname -0.0466 9 N2 0.6811 1.0054 -0.0315 N.3 1 noname -0.0175 10 C7 2.8322 2.0964 0.1374 C.2 1 noname -0.0383 11 C8 -0.6449 1.0614 0.2195 C.2 1 noname -0.0474 12 C9 1.0341 -0.2875 0.1594 C.2 1 noname -0.0322 13 C10 -1.0640 -0.2275 0.5455 C.2 1 noname 0.0113 14 C11 -1.5660 2.1275 0.2265 C.2 1 noname -0.0304 15 N3 -0.0140 -1.0555 0.5055 N.2 1 noname -0.2288 16 C12 -2.4021 -0.5095 0.8636 C.2 1 noname -0.0105 17 C13 -2.9131 1.8615 0.5425 C.2 1 noname -0.0469 18 C14 -3.3292 0.5505 0.8556 C.2 1 noname -0.0439 19 H1 0.1021 5.7876 -3.7738 H 1 noname 0.1274 20 H2 -0.3508 4.5165 -2.7738 H 1 noname 0.1274 21 H3 0.2171 2.9124 -1.7817 H 1 noname 0.0650 22 H4 3.9523 4.8215 -1.4506 H 1 noname 0.0630 23 H5 4.6453 3.1715 0.1584 H 1 noname 0.0623 24 H6 3.1432 1.4114 0.8255 H 1 noname 0.0642 25 H7 1.9811 -0.6525 0.0425 H 1 noname 0.1019 26 H8 -1.2701 3.0796 0.0145 H 1 noname 0.0643 27 H9 -2.6942 -1.4585 1.0976 H 1 noname 0.0645 28 H10 -3.5922 2.6236 0.5486 H 1 noname 0.0623 29 H11 -4.3073 0.3695 1.0847 H 1 noname 0.0623 @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 24 1 19 11 13 2 20 11 14 1 21 12 15 2 22 12 25 1 23 13 16 1 24 13 15 1 25 14 17 2 26 14 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