@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446913 37 41 1 SMALL USER_CHARGES @ATOM 1 O1 11.6785 -0.6031 1.2928 O.2 1 noname -0.2628 2 C1 12.7504 -0.9421 0.7438 C.2 1 noname 0.1318 3 N1 13.3024 -0.3081 -0.3100 N.3 1 noname -0.1235 4 C2 13.5624 -2.0241 1.1159 C.2 1 noname 0.0986 5 C3 14.4434 -0.9301 -0.6440 C.2 1 noname 0.0231 6 N2 13.3924 -2.8931 2.0820 N.2 1 noname -0.2499 7 C4 14.6304 -2.0051 0.2289 C.2 1 noname 0.0538 8 C5 15.3675 -0.6410 -1.6680 C.2 1 noname -0.0159 9 N3 12.4073 -2.8841 2.8770 N.3 1 noname 0.0184 10 C6 15.7605 -2.8250 0.0949 C.2 1 noname 0.0664 11 C7 16.5085 -1.4630 -1.8100 C.2 1 noname -0.0143 12 C8 12.2483 -3.7880 3.8731 C.2 1 noname -0.0034 13 O2 16.1454 -3.9081 0.8170 O.3 1 noname -0.3470 14 C9 16.6824 -2.5440 -0.9200 C.2 1 noname 0.0213 15 C10 13.1683 -4.8300 4.1151 C.2 1 noname -0.0160 16 C11 11.1132 -3.6680 4.6951 C.2 1 noname -0.0160 17 C12 17.3134 -4.3230 0.2660 C.2 1 noname 0.0440 18 C13 17.6754 -3.5050 -0.8079 C.2 1 noname 0.0173 19 C14 12.9302 -5.7240 5.1712 C.2 1 noname -0.0015 20 C15 10.9181 -4.5870 5.7392 C.2 1 noname -0.0015 21 C16 18.1244 -5.4060 0.6430 C.2 1 noname -0.0046 22 C17 18.8504 -3.7340 -1.5419 C.2 1 noname -0.0300 23 N4 11.8241 -5.5760 5.9422 N.2 1 noname -0.2751 24 C18 19.3084 -5.6490 -0.0829 C.2 1 noname -0.0384 25 C19 19.6684 -4.8190 -1.1668 C.2 1 noname -0.0464 26 H1 12.9334 0.4709 -0.7520 H 1 noname 0.1375 27 H2 15.2164 0.1479 -2.2960 H 1 noname 0.0639 28 H3 11.7322 -2.1940 2.7690 H 1 noname 0.1559 29 H4 17.1934 -1.2750 -2.5440 H 1 noname 0.0630 30 H5 13.9993 -4.9390 3.5331 H 1 noname 0.0656 31 H6 10.4341 -2.9220 4.5382 H 1 noname 0.0656 32 H7 13.5862 -6.4830 5.3592 H 1 noname 0.0839 33 H8 10.1001 -4.5110 6.3433 H 1 noname 0.0839 34 H9 17.8624 -6.0030 1.4271 H 1 noname 0.0650 35 H10 19.1084 -3.1329 -2.3259 H 1 noname 0.0630 36 H11 19.9104 -6.4300 0.1781 H 1 noname 0.0623 37 H12 20.5274 -5.0070 -1.6838 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 7 2 10 6 9 1 11 7 10 1 12 8 11 2 13 8 27 1 14 9 12 1 15 9 28 1 16 10 13 1 17 10 14 2 18 11 14 1 19 11 29 1 20 12 15 2 21 12 16 1 22 13 17 1 23 14 18 1 24 15 19 1 25 15 30 1 26 16 20 2 27 16 31 1 28 17 21 1 29 17 18 2 30 18 22 1 31 19 23 2 32 19 32 1 33 20 23 1 34 20 33 1 35 21 24 2 36 21 34 1 37 22 25 2 38 22 35 1 39 24 25 1 40 24 36 1 41 25 37 1 @SUBSTRUCTURE 1 noname 1