@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441572 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 9.0962 -14.0182 0.7848 O.3 1 noname -0.2572 2 C1 10.3341 -13.4582 0.7949 C.2 1 noname 0.0502 3 C2 8.8522 -15.0832 -0.1380 C.3 1 noname 0.0425 4 C3 10.5591 -12.2011 0.1889 C.2 1 noname 0.0376 5 C4 11.4091 -14.1461 1.3979 C.2 1 noname 0.0376 6 O2 9.6011 -11.4141 -0.3919 O.3 1 noname -0.2650 7 C5 11.8660 -11.6841 0.1430 C.2 1 noname -0.0203 8 O3 11.2740 -15.3411 2.0400 O.3 1 noname -0.2650 9 C6 12.7050 -13.6091 1.3319 C.2 1 noname -0.0203 10 C7 8.2010 -11.7021 -0.3728 C.3 1 noname 0.0424 11 C8 12.9700 -12.3751 0.6940 C.2 1 noname -0.0338 12 C9 10.2730 -15.5231 3.0450 C.3 1 noname 0.0424 13 C10 14.3009 -11.8570 0.6021 C.2 1 noname -0.0363 14 C11 14.5599 -10.4620 0.5191 C.2 1 noname 0.0068 15 C12 15.4259 -12.7210 0.5731 C.2 1 noname -0.0165 16 N1 15.8248 -9.9770 0.4011 N.2 1 noname -0.2512 17 C13 16.7228 -12.1909 0.4751 C.2 1 noname -0.0019 18 C14 16.8848 -10.8139 0.3732 C.2 1 noname 0.0622 19 C15 17.9918 -12.7749 0.4162 C.2 1 noname -0.0149 20 N2 18.1867 -10.5408 0.2432 N.3 1 noname -0.0436 21 C16 18.3488 -14.1458 0.5002 C.2 1 noname -0.0311 22 C17 18.8717 -11.6979 0.2572 C.2 1 noname -0.1062 23 C18 17.6337 -15.0338 1.3422 C.2 1 noname -0.0232 24 C19 19.4467 -14.6458 -0.2497 C.2 1 noname -0.0327 25 C20 18.0187 -16.3828 1.3943 C.2 1 noname -0.0315 26 C21 19.8217 -16.0038 -0.1876 C.2 1 noname -0.0386 27 C22 19.0886 -16.8597 0.6443 C.2 1 noname -0.0856 28 C23 17.5117 -17.4557 2.1123 C.2 1 noname -0.0386 29 N3 19.2316 -18.1707 0.8864 N.3 1 noname -0.0771 30 C24 18.2916 -18.5567 1.7684 C.2 1 noname -0.1116 31 H1 9.5131 -15.9271 0.0629 H 1 noname 0.0535 32 H2 9.0081 -14.7371 -1.1620 H 1 noname 0.0535 33 H3 7.8191 -15.4121 -0.0320 H 1 noname 0.0535 34 H4 12.0060 -10.7881 -0.3259 H 1 noname 0.0657 35 H5 13.4600 -14.1361 1.7720 H 1 noname 0.0657 36 H6 7.8510 -11.8310 0.6531 H 1 noname 0.0535 37 H7 7.9940 -12.6020 -0.9508 H 1 noname 0.0535 38 H8 7.6650 -10.8690 -0.8268 H 1 noname 0.0535 39 H9 10.4730 -16.4580 3.5690 H 1 noname 0.0535 40 H10 10.3040 -14.7040 3.7651 H 1 noname 0.0535 41 H11 9.2800 -15.5810 2.6010 H 1 noname 0.0535 42 H12 13.7919 -9.7909 0.5481 H 1 noname 0.0846 43 H13 15.3029 -13.7329 0.5992 H 1 noname 0.0637 44 H14 18.5707 -9.6558 0.1522 H 1 noname 0.1537 45 H15 19.8867 -11.7718 0.1803 H 1 noname 0.0796 46 H16 16.8587 -14.7088 1.9203 H 1 noname 0.0636 47 H17 19.9767 -14.0238 -0.8616 H 1 noname 0.0629 48 H18 20.6077 -16.3537 -0.7366 H 1 noname 0.0642 49 H19 16.7236 -17.4427 2.7614 H 1 noname 0.0642 50 H20 19.9046 -18.7466 0.4904 H 1 noname 0.1522 51 H21 18.1716 -19.5037 2.1284 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 31 1 6 3 32 1 7 3 33 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 9 2 12 6 10 1 13 7 11 2 14 7 34 1 15 8 12 1 16 9 11 1 17 9 35 1 18 10 36 1 19 10 37 1 20 10 38 1 21 11 13 1 22 12 39 1 23 12 40 1 24 12 41 1 25 13 14 2 26 13 15 1 27 14 16 1 28 14 42 1 29 15 17 2 30 15 43 1 31 16 18 2 32 17 19 1 33 17 18 1 34 18 20 1 35 19 21 1 36 19 22 2 37 20 22 1 38 20 44 1 39 21 23 2 40 21 24 1 41 22 45 1 42 23 25 1 43 23 46 1 44 24 26 2 45 24 47 1 46 25 27 2 47 25 28 1 48 26 27 1 49 26 48 1 50 27 29 1 51 28 30 2 52 28 49 1 53 29 30 1 54 29 50 1 55 30 51 1 @SUBSTRUCTURE 1 noname 1