@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447093 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 14.5814 1.9357 -0.0879 O.2 1 noname -0.2904 2 C1 15.7445 1.8027 0.3501 C.2 1 noname 0.0583 3 N1 16.0464 0.7447 1.1442 N.3 1 noname 0.0400 4 C2 16.7415 2.7408 0.0241 C.2 1 noname 0.0684 5 C3 17.3054 0.5837 1.6323 C.2 1 noname -0.0081 6 C4 18.0335 2.5388 0.5402 C.2 1 noname -0.0239 7 N2 18.2275 1.4708 1.3193 N.2 1 noname -0.2268 8 C5 17.6404 -0.5532 2.4974 C.3 1 noname 0.0751 9 N3 19.1056 3.3679 0.2913 N.3 1 noname -0.1067 10 C6 18.7084 -1.3602 1.8844 C.2 1 noname 0.1367 11 C7 20.4186 3.0739 0.7943 C.3 1 noname 0.0281 12 C8 19.0445 4.5840 -0.4686 C.3 1 noname 0.0281 13 O2 18.3573 -2.1232 0.9554 O.2 1 noname -0.2721 14 N4 20.0205 -1.2422 2.2645 N.3 1 noname -0.1295 15 C9 20.8925 4.2331 1.6844 C.3 1 noname 0.0599 16 C10 19.5195 5.7521 0.4114 C.3 1 noname 0.0599 17 C11 21.0955 -1.8741 1.7245 C.2 1 noname -0.0157 18 C12 20.4414 -0.3651 3.3146 C.3 1 noname 0.0150 19 O3 20.8055 5.4552 0.9534 O.3 1 noname -0.3786 20 C13 22.2635 -1.4381 2.3506 C.2 1 noname -0.0275 21 C14 21.1764 -2.8301 0.6905 C.2 1 noname -0.0333 22 C15 21.9765 -0.4580 3.3846 C.3 1 noname -0.0126 23 C16 23.5266 -1.9240 1.9756 C.2 1 noname -0.0487 24 C17 22.4365 -3.3281 0.3035 C.2 1 noname -0.0535 25 C18 23.6075 -2.8761 0.9426 C.2 1 noname -0.0599 26 H1 15.3564 0.0997 1.3642 H 1 noname 0.1386 27 H2 16.5114 3.5269 -0.5788 H 1 noname 0.0708 28 H3 17.9464 -0.1701 3.4695 H 1 noname 0.0438 29 H4 16.7603 -1.1822 2.6444 H 1 noname 0.0438 30 H5 21.1056 2.9760 -0.0476 H 1 noname 0.0459 31 H6 20.4675 2.1529 1.3744 H 1 noname 0.0459 32 H7 19.7145 4.4980 -1.3256 H 1 noname 0.0459 33 H8 18.0534 4.8271 -0.8406 H 1 noname 0.0459 34 H9 20.2635 4.2911 2.5735 H 1 noname 0.0580 35 H10 21.9256 4.0631 1.9865 H 1 noname 0.0580 36 H11 18.8074 5.9082 1.2234 H 1 noname 0.0580 37 H12 19.5814 6.6602 -0.1885 H 1 noname 0.0580 38 H13 20.0114 -0.6800 4.2677 H 1 noname 0.0443 39 H14 20.1474 0.6640 3.1016 H 1 noname 0.0443 40 H15 20.3394 -3.1661 0.2165 H 1 noname 0.0639 41 H16 22.4385 0.5020 3.1486 H 1 noname 0.0330 42 H17 22.3034 -0.8150 4.3627 H 1 noname 0.0330 43 H18 24.3706 -1.5920 2.4427 H 1 noname 0.0626 44 H19 22.5004 -4.0191 -0.4434 H 1 noname 0.0623 45 H20 24.5165 -3.2400 0.6566 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 28 1 14 8 29 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 30 1 21 11 31 1 22 12 16 1 23 12 32 1 24 12 33 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 34 1 29 15 35 1 30 16 19 1 31 16 36 1 32 16 37 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 38 1 37 18 39 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 40 1 42 22 41 1 43 22 42 1 44 23 25 2 45 23 43 1 46 24 25 1 47 24 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1