@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441536 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.8564 -3.1839 1.3258 O.2 1 noname -0.2810 2 C1 2.9305 -2.6229 1.0158 C.2 1 noname 0.0635 3 N1 2.9154 -1.2847 0.7708 N.3 1 noname 0.0141 4 C2 4.1405 -3.3489 0.8958 C.2 1 noname 0.0624 5 C3 4.0295 -0.6036 0.3888 C.2 1 noname -0.0814 6 N2 4.1395 -4.6939 1.0579 N.2 1 noname -0.2182 7 C4 5.3386 -2.6608 0.5669 C.2 1 noname 0.0491 8 C5 5.2525 -1.2737 0.2628 C.2 1 noname -0.0117 9 C6 5.2645 -5.4220 0.9050 C.2 1 noname 0.0557 10 C7 6.5266 -3.4368 0.4789 C.2 1 noname 0.0591 11 N3 6.4195 -4.7839 0.6220 N.2 1 noname -0.2192 12 N4 7.8097 -2.9667 0.2869 N.3 1 noname -0.0925 13 C8 8.2837 -1.6906 0.7430 C.3 1 noname 0.0045 14 C9 8.8007 -3.7918 -0.3460 C.3 1 noname 0.0045 15 C10 9.5007 -1.8506 1.6721 C.3 1 noname -0.0399 16 C11 9.9837 -4.0508 0.5960 C.3 1 noname -0.0399 17 C12 10.5918 -2.7086 1.0201 C.3 1 noname -0.0508 18 H1 2.0753 -0.8067 0.8529 H 1 noname 0.1368 19 H2 3.9704 0.3934 0.1828 H 1 noname 0.0754 20 H3 6.0595 -0.7516 -0.0710 H 1 noname 0.0641 21 H4 5.2445 -6.4360 1.0140 H 1 noname 0.1062 22 H5 7.5446 -1.1575 1.3380 H 1 noname 0.0435 23 H6 8.5627 -1.0785 -0.1160 H 1 noname 0.0435 24 H7 8.4066 -4.7538 -0.6760 H 1 noname 0.0435 25 H8 9.1697 -3.2687 -1.2300 H 1 noname 0.0435 26 H9 9.9077 -0.8665 1.9051 H 1 noname 0.0280 27 H10 9.1797 -2.3286 2.5982 H 1 noname 0.0280 28 H11 9.6367 -4.5948 1.4761 H 1 noname 0.0280 29 H12 10.7378 -4.6457 0.0800 H 1 noname 0.0280 30 H13 10.9898 -2.1936 0.1450 H 1 noname 0.0267 31 H14 11.3988 -2.8806 1.7331 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 18 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 19 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 20 1 14 9 11 2 15 9 21 1 16 10 12 1 17 10 11 1 18 12 13 1 19 12 14 1 20 13 15 1 21 13 22 1 22 13 23 1 23 14 16 1 24 14 24 1 25 14 25 1 26 15 17 1 27 15 26 1 28 15 27 1 29 16 17 1 30 16 28 1 31 16 29 1 32 17 30 1 33 17 31 1 @SUBSTRUCTURE 1 noname 1