@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443191 38 41 1 SMALL USER_CHARGES @ATOM 1 S1 26.5179 -3.1319 1.0730 S.3 1 noname -0.1631 2 C1 25.9498 -1.5098 1.3280 C.2 1 noname 0.1099 3 C2 28.0499 -2.4248 0.7030 C.2 1 noname 0.0493 4 N1 26.8568 -0.5357 1.1421 N.2 1 noname -0.1933 5 N2 24.6917 -1.1887 1.6961 N.3 1 noname -0.0922 6 C3 28.0468 -1.0327 0.7881 C.2 1 noname 0.0275 7 C4 29.2178 -3.1197 0.3511 C.2 1 noname 0.0215 8 C5 23.6927 -2.0717 1.9101 C.2 1 noname 0.1408 9 C6 29.2108 -0.2967 0.5181 C.2 1 noname 0.0022 10 C7 30.4008 -2.3957 0.0771 C.2 1 noname 0.0166 11 O1 23.8266 -3.3086 1.7772 O.2 1 noname -0.2727 12 C8 22.3886 -1.5496 2.3162 C.3 1 noname 0.0421 13 C9 30.3848 -0.9866 0.1622 C.2 1 noname -0.0081 14 O2 31.5848 -2.9826 -0.2687 O.3 1 noname -0.2758 15 C10 22.2886 -0.8096 3.6572 C.3 1 noname 0.0131 16 C11 21.5505 -2.1366 3.4542 C.3 1 noname -0.0323 17 C12 31.7368 -4.4016 -0.3697 C.3 1 noname 0.0423 18 C13 21.6515 0.5084 3.6643 C.2 1 noname 0.0053 19 N3 22.1795 1.5055 2.9083 N.2 1 noname -0.2486 20 C14 20.5095 0.7605 4.4443 C.2 1 noname -0.0210 21 C15 21.6524 2.7545 2.8644 C.2 1 noname -0.0015 22 C16 19.9414 2.0445 4.4184 C.2 1 noname -0.0400 23 C17 20.5104 3.0536 3.6254 C.2 1 noname -0.0265 24 H1 24.4897 -0.2486 1.8181 H 1 noname 0.1394 25 H2 29.2038 -4.1377 0.2971 H 1 noname 0.0665 26 H3 29.2057 0.7213 0.5792 H 1 noname 0.0646 27 H4 21.8956 -1.1336 1.4362 H 1 noname 0.0404 28 H5 31.2358 -0.4596 -0.0357 H 1 noname 0.0650 29 H6 23.1605 -0.7695 4.3123 H 1 noname 0.0376 30 H7 21.8875 -3.0345 3.9733 H 1 noname 0.0281 31 H8 20.4635 -2.1625 3.3643 H 1 noname 0.0281 32 H9 31.0697 -4.8005 -1.1367 H 1 noname 0.0535 33 H10 31.5187 -4.8745 0.5883 H 1 noname 0.0535 34 H11 32.7667 -4.6265 -0.6466 H 1 noname 0.0535 35 H12 20.0994 0.0245 5.0194 H 1 noname 0.0641 36 H13 22.0844 3.4726 2.2824 H 1 noname 0.0839 37 H14 19.1114 2.2446 4.9784 H 1 noname 0.0623 38 H15 20.1033 3.9887 3.6024 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 24 1 10 6 9 1 11 7 10 2 12 7 25 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 26 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 27 1 22 13 28 1 23 14 17 1 24 15 18 1 25 15 16 1 26 15 29 1 27 16 30 1 28 16 31 1 29 17 32 1 30 17 33 1 31 17 34 1 32 18 19 2 33 18 20 1 34 19 21 1 35 20 22 2 36 20 35 1 37 21 23 2 38 21 36 1 39 22 23 1 40 22 37 1 41 23 38 1 @SUBSTRUCTURE 1 noname 1