@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439727 31 33 1 SMALL USER_CHARGES @ATOM 1 S1 9.0122 -4.4107 1.5863 S.3 1 noname -0.1497 2 C1 9.2762 -2.8867 0.7914 C.2 1 noname 0.1124 3 C2 8.4712 -3.4887 2.9433 C.2 1 noname 0.0474 4 N1 8.9722 -1.7927 1.5104 N.2 1 noname -0.1907 5 N2 9.7501 -2.7497 -0.4645 N.3 1 noname -0.0936 6 C3 8.5162 -2.1147 2.7263 C.2 1 noname 0.0371 7 C4 8.0182 -4.0076 4.1662 C.2 1 noname 0.0046 8 C5 10.0851 -3.7656 -1.2904 C.2 1 noname 0.1372 9 C6 8.1071 -1.2217 3.7263 C.2 1 noname -0.0034 10 C7 7.5962 -3.1326 5.2012 C.2 1 noname -0.0231 11 O1 9.9880 -4.9695 -0.9624 O.2 1 noname -0.2752 12 C8 10.5830 -3.4586 -2.6313 C.3 1 noname 0.0099 13 C9 7.6501 -1.7346 4.9543 C.2 1 noname -0.0260 14 C10 7.1311 -3.6436 6.4502 C.2 1 noname -0.0130 15 C11 6.1511 -2.9805 7.2212 C.2 1 noname 0.0200 16 C12 7.6190 -4.8475 7.0032 C.2 1 noname 0.0200 17 N3 5.7271 -3.4855 8.4042 N.2 1 noname -0.2335 18 N4 7.1640 -5.3104 8.1913 N.2 1 noname -0.2335 19 C13 6.2240 -4.6414 8.8942 C.2 1 noname 0.0810 20 N5 5.7910 -5.1203 10.0632 N.3 1 noname -0.0809 21 H1 9.8560 -1.8467 -0.8004 H 1 noname 0.1394 22 H2 7.9871 -5.0205 4.2873 H 1 noname 0.0644 23 H3 8.1421 -0.2147 3.5664 H 1 noname 0.0646 24 H4 9.9219 -3.9075 -3.3732 H 1 noname 0.0324 25 H5 11.5859 -3.8705 -2.7472 H 1 noname 0.0324 26 H6 10.6179 -2.3805 -2.7872 H 1 noname 0.0324 27 H7 7.3671 -1.0706 5.6763 H 1 noname 0.0629 28 H8 5.7341 -2.1085 6.8923 H 1 noname 0.0847 29 H9 8.3380 -5.3864 6.5193 H 1 noname 0.0847 30 H10 6.1529 -5.9503 10.4083 H 1 noname 0.1273 31 H11 5.1160 -4.6363 10.5623 H 1 noname 0.1273 @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 21 1 10 6 9 1 11 7 10 2 12 7 22 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 23 1 17 10 14 1 18 10 13 1 19 12 24 1 20 12 25 1 21 12 26 1 22 13 27 1 23 14 15 2 24 14 16 1 25 15 17 1 26 15 28 1 27 16 18 2 28 16 29 1 29 17 19 2 30 18 19 1 31 19 20 1 32 20 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1