@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441911 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 20.2642 -23.2467 -0.9798 S.3 1 noname -0.0740 2 C1 20.4971 -22.1296 0.3202 C.2 1 noname -0.0176 3 C2 18.9721 -22.2466 -1.4487 C.2 1 noname 0.0079 4 N1 21.4561 -22.3006 1.1892 N.2 1 noname -0.2521 5 N2 19.6251 -21.0966 0.3352 N.3 1 noname 0.0023 6 C3 18.7621 -21.1826 -0.6727 C.2 1 noname -0.0545 7 C4 19.6320 -20.0515 1.3233 C.3 1 noname 0.0841 8 C5 17.7440 -20.2845 -0.9196 C.2 1 noname -0.0437 9 C6 20.0620 -18.7434 0.7913 C.2 1 noname 0.0502 10 C7 17.8800 -19.3165 -1.9346 C.2 1 noname -0.0452 11 C8 16.5689 -20.3085 -0.1416 C.2 1 noname -0.0452 12 O1 20.5770 -18.7064 -0.3495 O.2 1 noname -0.2900 13 N3 19.8940 -17.5794 1.4884 N.3 1 noname -0.0635 14 C9 16.8609 -18.3764 -2.1586 C.2 1 noname -0.0606 15 C10 15.5499 -19.3674 -0.3685 C.2 1 noname -0.0606 16 C11 20.2169 -16.3073 0.9164 C.3 1 noname 0.0191 17 C12 19.3289 -17.5193 2.8004 C.3 1 noname 0.0191 18 C13 15.6909 -18.3934 -1.3755 C.2 1 noname -0.0567 19 C14 18.9419 -15.4473 0.8655 C.3 1 noname 0.0191 20 C15 18.0438 -16.6753 2.7465 C.3 1 noname 0.0191 21 C16 14.6378 -17.3953 -1.6195 C.3 1 noname -0.0018 22 N4 18.3448 -15.4002 2.1665 N.3 1 noname -0.0694 23 C17 18.1018 -14.2151 2.8026 C.2 1 noname 0.0410 24 O2 18.3917 -13.1321 2.2486 O.2 1 noname -0.2963 25 C18 17.5027 -14.1451 4.1397 C.3 1 noname 0.0097 26 H1 18.4161 -22.4556 -2.2437 H 1 noname 0.0718 27 H2 21.5781 -21.6876 1.8832 H 1 noname 0.1893 28 H3 20.2890 -20.3004 2.1574 H 1 noname 0.0536 29 H4 18.6190 -19.9605 1.7173 H 1 noname 0.0536 30 H5 18.7280 -19.2844 -2.5036 H 1 noname 0.0629 31 H6 16.4559 -21.0044 0.5973 H 1 noname 0.0629 32 H7 16.9749 -17.6743 -2.8915 H 1 noname 0.0625 33 H8 14.7058 -19.3924 0.2054 H 1 noname 0.0625 34 H9 20.9589 -15.8103 1.5435 H 1 noname 0.0449 35 H10 20.6219 -16.3873 -0.0934 H 1 noname 0.0449 36 H11 19.0889 -18.4973 3.2145 H 1 noname 0.0449 37 H12 20.0409 -17.0363 3.4715 H 1 noname 0.0449 38 H13 18.2378 -15.9052 0.1695 H 1 noname 0.0449 39 H14 19.2048 -14.4582 0.4865 H 1 noname 0.0449 40 H15 17.3128 -17.1862 2.1175 H 1 noname 0.0449 41 H16 17.6358 -16.6012 3.7546 H 1 noname 0.0449 42 H17 13.7968 -17.5343 -0.9374 H 1 noname 0.0279 43 H18 15.0438 -16.3933 -1.4744 H 1 noname 0.0279 44 H19 14.2758 -17.4883 -2.6445 H 1 noname 0.0279 45 H20 17.3947 -13.1040 4.4467 H 1 noname 0.0324 46 H21 16.5187 -14.6131 4.1247 H 1 noname 0.0324 47 H22 18.1437 -14.6610 4.8547 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 26 1 7 4 27 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 28 1 13 7 29 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 30 1 20 11 15 2 21 11 31 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 32 1 26 15 18 1 27 15 33 1 28 16 19 1 29 16 34 1 30 16 35 1 31 17 20 1 32 17 36 1 33 17 37 1 34 18 21 1 35 19 22 1 36 19 38 1 37 19 39 1 38 20 22 1 39 20 40 1 40 20 41 1 41 21 42 1 42 21 43 1 43 21 44 1 44 22 23 1 45 23 24 2 46 23 25 1 47 25 45 1 48 25 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1