@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442326 47 51 1 SMALL USER_CHARGES @ATOM 1 N1 19.5553 -5.4346 3.0654 N.2 1 noname -0.2395 2 C1 18.8472 -4.5526 2.3224 C.2 1 noname 0.0214 3 C2 19.4672 -6.7856 2.9474 C.2 1 noname 0.0156 4 C3 17.9351 -5.0215 1.3384 C.2 1 noname 0.0047 5 C4 18.9972 -3.1685 2.5074 C.2 1 noname -0.0033 6 C5 20.2712 -7.6066 3.7965 C.2 1 noname -0.0301 7 C6 18.5732 -7.2896 1.9775 C.2 1 noname -0.0142 8 C7 17.8001 -6.4215 1.1775 C.2 1 noname -0.0145 9 C8 17.2121 -4.0764 0.5654 C.2 1 noname -0.0269 10 C9 18.2801 -2.2494 1.7445 C.2 1 noname -0.0785 11 C10 19.7891 -2.4414 3.3845 C.2 1 noname -0.0256 12 C11 20.0742 -9.0056 3.9185 C.2 1 noname -0.0348 13 C12 21.3092 -7.0245 4.5646 C.2 1 noname -0.0348 14 C13 16.8620 -7.0255 0.1975 C.3 1 noname -0.0120 15 C14 17.3760 -2.6913 0.7655 C.2 1 noname -0.0385 16 N2 18.6171 -1.0003 2.1315 N.3 1 noname -0.0684 17 C15 19.5241 -1.1003 3.1265 C.2 1 noname -0.1046 18 C16 20.8831 -9.7855 4.7626 C.2 1 noname -0.0534 19 C17 22.1202 -7.8015 5.4096 C.2 1 noname -0.0534 20 N3 15.4929 -6.8675 0.5755 N.3 1 noname -0.0430 21 C18 18.1090 0.2236 1.6065 C.3 1 noname -0.0635 22 C19 21.9081 -9.1845 5.5077 C.2 1 noname -0.0525 23 C20 14.9129 -7.3304 1.6996 C.2 1 noname -0.0479 24 C21 14.5299 -6.2684 -0.1404 C.2 1 noname -0.0705 25 C22 18.6450 0.4907 0.1925 C.3 1 noname -0.0490 26 N4 13.6038 -7.0254 1.7226 N.2 1 noname -0.2420 27 C23 13.3518 -6.3634 0.5846 C.2 1 noname 0.0083 28 H1 18.4721 -8.2956 1.8425 H 1 noname 0.0649 29 H2 16.5610 -4.3864 -0.1534 H 1 noname 0.0630 30 H3 20.4341 -2.8154 4.0816 H 1 noname 0.0643 31 H4 19.3321 -9.4766 3.4016 H 1 noname 0.0629 32 H5 21.4901 -6.0205 4.5126 H 1 noname 0.0629 33 H6 17.0510 -8.0975 0.0995 H 1 noname 0.0523 34 H7 17.0420 -6.5805 -0.7844 H 1 noname 0.0523 35 H8 16.8450 -2.0223 0.2075 H 1 noname 0.0642 36 H9 19.9561 -0.3143 3.6136 H 1 noname 0.0791 37 H10 20.7231 -10.7905 4.8346 H 1 noname 0.0622 38 H11 22.8642 -7.3594 5.9507 H 1 noname 0.0622 39 H12 17.0179 0.1897 1.5816 H 1 noname 0.0469 40 H13 18.4080 1.0597 2.2426 H 1 noname 0.0469 41 H14 22.4961 -9.7505 6.1197 H 1 noname 0.0622 42 H15 15.3989 -7.8424 2.4367 H 1 noname 0.1015 43 H16 14.6408 -5.8224 -1.0514 H 1 noname 0.0808 44 H17 18.2679 1.4507 -0.1603 H 1 noname 0.0246 45 H18 19.7350 0.5197 0.2136 H 1 noname 0.0246 46 H19 18.3189 -0.2922 -0.4913 H 1 noname 0.0246 47 H20 12.4447 -5.9953 0.2976 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 5 11 1 11 6 12 2 12 6 13 1 13 7 8 2 14 7 28 1 15 8 14 1 16 9 15 1 17 9 29 1 18 10 16 1 19 10 15 2 20 11 17 2 21 11 30 1 22 12 18 1 23 12 31 1 24 13 19 2 25 13 32 1 26 14 20 1 27 14 33 1 28 14 34 1 29 15 35 1 30 16 21 1 31 16 17 1 32 17 36 1 33 18 22 2 34 18 37 1 35 19 22 1 36 19 38 1 37 20 23 1 38 20 24 1 39 21 25 1 40 21 39 1 41 21 40 1 42 22 41 1 43 23 26 2 44 23 42 1 45 24 27 2 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 27 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1