@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3955 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9033 2.3407 -0.4331 O.2 1 noname -0.3002 2 C1 -2.8313 2.8647 -0.0551 C.2 1 noname 0.1028 3 C2 -1.7033 2.1077 0.3279 C.2 1 noname 0.0242 4 C3 -1.6994 0.6857 0.3219 C.2 1 noname 0.0494 5 C4 -0.5363 2.7998 0.7329 C.2 1 noname 0.0123 6 O2 -2.7984 -0.0292 -0.0420 O.3 1 noname -0.2691 7 C5 -0.5554 -0.0312 0.7270 C.2 1 noname 0.0323 8 C6 0.6076 2.0739 1.1159 C.2 1 noname -0.0430 9 C7 -2.8535 -0.5461 -1.3730 C.3 1 noname 0.0423 10 C8 0.5826 0.6828 1.1200 C.2 1 noname 0.0266 11 N1 1.8286 2.4599 1.5470 N.3 1 noname -0.0027 12 N2 1.7606 0.2208 1.5541 N.2 1 noname -0.2392 13 C9 2.3285 3.7290 1.7011 C.2 1 noname -0.0234 14 C10 2.4996 1.3149 1.8120 C.2 1 noname -0.0314 15 C11 3.1255 4.0561 2.8221 C.2 1 noname -0.0536 16 C12 2.0835 4.7361 0.7401 C.2 1 noname -0.0536 17 C13 3.6455 5.3512 2.9872 C.2 1 noname -0.0617 18 C14 2.6014 6.0322 0.9021 C.2 1 noname -0.0617 19 C15 3.3814 6.3412 2.0272 C.2 1 noname -0.0840 20 H1 -2.7853 3.8848 -0.0330 H 1 noname 0.1099 21 H2 -0.5223 3.8199 0.7570 H 1 noname 0.0651 22 H3 -0.5574 -1.0512 0.7380 H 1 noname 0.0673 23 H4 -3.7935 -1.0801 -1.5030 H 1 noname 0.0535 24 H5 -2.8085 0.2698 -2.0970 H 1 noname 0.0535 25 H6 -2.0265 -1.2361 -1.5500 H 1 noname 0.0535 26 H7 3.4606 1.2730 2.1561 H 1 noname 0.1019 27 H8 3.3225 3.3501 3.5322 H 1 noname 0.0642 28 H9 1.5354 4.5251 -0.0948 H 1 noname 0.0642 29 H10 4.2144 5.5722 3.8053 H 1 noname 0.0623 30 H11 2.4144 6.7483 0.1991 H 1 noname 0.0623 31 H12 3.7584 7.2813 2.1462 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 20 1 4 3 4 2 5 3 5 1 6 4 6 1 7 4 7 1 8 5 8 2 9 5 21 1 10 6 9 1 11 7 10 2 12 7 22 1 13 8 11 1 14 8 10 1 15 9 23 1 16 9 24 1 17 9 25 1 18 10 12 1 19 11 13 1 20 11 14 1 21 12 14 2 22 13 15 2 23 13 16 1 24 14 26 1 25 15 17 1 26 15 27 1 27 16 18 2 28 16 28 1 29 17 19 2 30 17 29 1 31 18 19 1 32 18 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1