@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442327 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 17.0092 -9.8977 -1.6743 O.3 1 noname -0.3915 2 C1 17.8451 -9.2896 -0.6972 C.3 1 noname 0.0690 3 C2 17.6101 -7.8305 -0.6621 C.2 1 noname -0.0062 4 C3 16.3890 -7.2374 -0.2381 C.2 1 noname 0.0041 5 C4 18.6771 -7.0084 -1.0851 C.2 1 noname -0.0112 6 C5 16.3099 -5.8153 -0.2780 C.2 1 noname 0.0421 7 C6 15.2329 -7.9194 0.2279 C.2 1 noname -0.0188 8 C7 18.5570 -5.6033 -1.1021 C.2 1 noname 0.0202 9 N1 17.3690 -5.0853 -0.6980 N.2 1 noname -0.2385 10 C8 15.1489 -5.1233 0.1179 C.2 1 noname -0.0027 11 C9 14.0768 -7.2284 0.6159 C.2 1 noname -0.0840 12 C10 14.9318 -9.2644 0.4259 C.2 1 noname -0.0324 13 C11 19.5950 -4.7162 -1.5221 C.2 1 noname -0.0301 14 C12 14.0218 -5.8273 0.5690 C.2 1 noname -0.0311 15 N2 13.1257 -8.0973 1.0180 N.3 1 noname -0.0697 16 C13 13.6337 -9.3384 0.9150 C.2 1 noname -0.1063 17 C14 19.3099 -3.3442 -1.7310 C.2 1 noname -0.0345 18 C15 20.9290 -5.1462 -1.7380 C.2 1 noname -0.0345 19 C16 11.8156 -7.7862 1.4900 C.3 1 noname -0.0637 20 C17 20.3069 -2.4431 -2.1460 C.2 1 noname -0.0534 21 C18 21.9280 -4.2491 -2.1520 C.2 1 noname -0.0534 22 C19 10.9076 -7.3102 0.3470 C.3 1 noname -0.0490 23 C20 21.6169 -2.8961 -2.3579 C.2 1 noname -0.0522 24 H1 17.1171 -10.8687 -1.7532 H 1 noname 0.2105 25 H2 17.6591 -9.7196 0.2878 H 1 noname 0.0615 26 H3 18.8781 -9.5216 -0.9631 H 1 noname 0.0615 27 H4 19.5410 -7.4514 -1.3931 H 1 noname 0.0649 28 H5 15.1238 -4.1032 0.0800 H 1 noname 0.0646 29 H6 15.5338 -10.0664 0.2560 H 1 noname 0.0643 30 H7 13.1817 -5.3272 0.8611 H 1 noname 0.0643 31 H8 13.1437 -10.2014 1.1530 H 1 noname 0.0791 32 H9 18.3649 -2.9841 -1.5870 H 1 noname 0.0629 33 H10 21.1950 -6.1182 -1.5890 H 1 noname 0.0629 34 H11 11.3556 -8.6692 1.9381 H 1 noname 0.0469 35 H12 11.8746 -7.0102 2.2551 H 1 noname 0.0469 36 H13 20.0769 -1.4600 -2.2929 H 1 noname 0.0622 37 H14 22.8810 -4.5801 -2.3020 H 1 noname 0.0622 38 H15 9.9105 -7.1091 0.7381 H 1 noname 0.0246 39 H16 11.3045 -6.3981 -0.0998 H 1 noname 0.0246 40 H17 10.8435 -8.0862 -0.4158 H 1 noname 0.0246 41 H18 22.3419 -2.2440 -2.6599 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 25 1 5 2 26 1 6 3 4 1 7 3 5 2 8 4 6 1 9 4 7 2 10 5 8 1 11 5 27 1 12 6 9 1 13 6 10 2 14 7 11 1 15 7 12 1 16 8 13 1 17 8 9 2 18 10 14 1 19 10 28 1 20 11 15 1 21 11 14 2 22 12 16 2 23 12 29 1 24 13 17 2 25 13 18 1 26 14 30 1 27 15 19 1 28 15 16 1 29 16 31 1 30 17 20 1 31 17 32 1 32 18 21 2 33 18 33 1 34 19 22 1 35 19 34 1 36 19 35 1 37 20 23 2 38 20 36 1 39 21 23 1 40 21 37 1 41 22 38 1 42 22 39 1 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1