@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4095 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 6.7432 -3.5865 0.6991 O.3 1 noname -0.2695 2 C1 7.2771 -4.8005 0.4381 C.2 1 noname 0.0301 3 C2 6.4111 -5.8985 0.2531 C.2 1 noname 0.0419 4 C3 8.6711 -5.0045 0.3581 C.2 1 noname -0.0449 5 O2 5.0730 -5.7134 0.3272 O.3 1 noname -0.2731 6 C4 6.9271 -7.1855 -0.0047 C.2 1 noname -0.0149 7 N1 9.7131 -4.1444 0.4952 N.3 1 noname -0.0539 8 C5 9.1651 -6.2905 0.1092 C.2 1 noname -0.0301 9 C6 8.3171 -7.3944 -0.0777 C.2 1 noname -0.0406 10 C7 10.8551 -4.8574 0.3402 C.2 1 noname -0.0821 11 C8 9.6570 -2.7314 0.7342 C.3 1 noname -0.0192 12 C9 10.5480 -6.1974 0.0982 C.2 1 noname -0.0293 13 C10 12.1981 -4.4384 0.3773 C.2 1 noname -0.0073 14 C11 9.9710 -2.3923 2.1383 C.2 1 noname -0.0488 15 C12 11.5490 -7.1624 -0.1056 C.2 1 noname -0.0019 16 C13 13.2160 -5.3914 0.1743 C.2 1 noname 0.0337 17 C14 11.1020 -1.6143 2.4593 C.2 1 noname -0.0590 18 C15 9.1289 -2.8383 3.1783 C.2 1 noname -0.0590 19 C16 12.8940 -6.7453 -0.0646 C.2 1 noname 0.0306 20 O3 14.5090 -5.0033 0.2073 O.3 1 noname -0.2745 21 C17 11.3920 -1.2942 3.7964 C.2 1 noname -0.0608 22 C18 9.4169 -2.5183 4.5164 C.2 1 noname -0.0608 23 O4 13.8860 -7.6453 -0.2576 O.3 1 noname -0.2754 24 C19 10.5499 -1.7462 4.8255 C.2 1 noname -0.0680 25 H1 5.7631 -3.5875 0.7301 H 1 noname 0.2183 26 H2 4.5410 -6.5254 0.1882 H 1 noname 0.2183 27 H3 6.2910 -7.9714 -0.1377 H 1 noname 0.0651 28 H4 8.6940 -8.3244 -0.2607 H 1 noname 0.0630 29 H5 10.3550 -2.2363 0.0562 H 1 noname 0.0523 30 H6 8.6700 -2.3353 0.5013 H 1 noname 0.0523 31 H7 12.4340 -3.4613 0.5473 H 1 noname 0.0671 32 H8 11.3090 -8.1384 -0.2816 H 1 noname 0.0658 33 H9 11.7190 -1.2802 1.7183 H 1 noname 0.0626 34 H10 8.3029 -3.3973 2.9624 H 1 noname 0.0626 35 H11 15.1430 -5.7353 0.0544 H 1 noname 0.2183 36 H12 12.2149 -0.7332 4.0204 H 1 noname 0.0622 37 H13 8.8029 -2.8462 5.2635 H 1 noname 0.0622 38 H14 13.5789 -8.5633 -0.4155 H 1 noname 0.2183 39 H15 10.7599 -1.5141 5.7965 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 25 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 4 8 2 9 5 26 1 10 6 9 2 11 6 27 1 12 7 10 1 13 7 11 1 14 8 12 1 15 8 9 1 16 9 28 1 17 10 13 1 18 10 12 2 19 11 14 1 20 11 29 1 21 11 30 1 22 12 15 1 23 13 16 2 24 13 31 1 25 14 17 2 26 14 18 1 27 15 19 2 28 15 32 1 29 16 20 1 30 16 19 1 31 17 21 1 32 17 33 1 33 18 22 2 34 18 34 1 35 19 23 1 36 20 35 1 37 21 24 2 38 21 36 1 39 22 24 1 40 22 37 1 41 23 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1