@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446442 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 14.1746 -4.2646 -2.3084 S 1 noname -0.1221 2 O1 15.5055 -5.1305 -2.2014 O.2 1 noname -0.1983 3 O2 13.4746 -3.9026 -3.6903 O.2 1 noname -0.1983 4 N1 14.4986 -2.7906 -1.5504 N.3 1 noname 0.0034 5 C1 12.9957 -5.0165 -1.2754 C.2 1 noname -0.0050 6 C2 13.6056 -1.7036 -1.7454 C.3 1 noname 0.0047 7 C3 15.6555 -2.6686 -0.7384 C.3 1 noname 0.0047 8 C4 13.4056 -5.6664 -0.0984 C.2 1 noname 0.0129 9 C5 11.6277 -4.9745 -1.5973 C.2 1 noname 0.0129 10 C6 12.4566 -6.2713 0.7425 C.2 1 noname -0.0320 11 C7 10.6797 -5.5794 -0.7543 C.2 1 noname -0.0320 12 C8 11.0826 -6.2393 0.4306 C.2 1 noname 0.0004 13 N2 10.2656 -6.8683 1.3246 N.3 1 noname 0.0051 14 C9 8.9126 -7.0092 1.3296 C.2 1 noname 0.0266 15 N3 8.0826 -6.4922 0.3767 N.2 1 noname -0.2878 16 C10 8.3496 -7.7391 2.3986 C.2 1 noname -0.0218 17 C11 6.7286 -6.6271 0.3787 C.2 1 noname 0.0019 18 C12 6.9566 -7.8930 2.4237 C.2 1 noname 0.0284 19 C13 6.1526 -7.3470 1.4327 C.2 1 noname -0.0592 20 N4 6.1686 -8.5270 3.3057 N.3 1 noname -0.0277 21 C14 4.8386 -7.6670 1.7408 C.2 1 noname -0.0220 22 C15 4.8797 -8.4099 2.9247 C.2 1 noname -0.0901 23 C16 3.7867 -8.9519 3.6188 C.2 1 noname 0.0166 24 C17 2.4337 -8.8538 3.3158 C.2 1 noname 0.0318 25 C18 3.8256 -9.7108 4.7788 C.2 1 noname -0.0723 26 N5 1.7277 -9.5167 4.2468 N.2 1 noname -0.2974 27 N6 2.5616 -10.0178 5.1028 N.3 1 noname -0.0323 28 H1 13.9306 -0.8206 -1.1954 H 1 noname 0.0408 29 H2 13.5606 -1.4626 -2.8073 H 1 noname 0.0408 30 H3 12.6106 -1.9886 -1.4023 H 1 noname 0.0408 31 H4 15.7345 -1.6696 -0.3074 H 1 noname 0.0408 32 H5 15.6075 -3.4005 0.0675 H 1 noname 0.0408 33 H6 16.5394 -2.8635 -1.3453 H 1 noname 0.0408 34 H7 14.3955 -5.6974 0.1455 H 1 noname 0.0639 35 H8 11.3196 -4.5024 -2.4472 H 1 noname 0.0639 36 H9 12.7755 -6.7393 1.5915 H 1 noname 0.0639 37 H10 9.7007 -5.5303 -1.0223 H 1 noname 0.0639 38 H11 10.7205 -7.2802 2.0756 H 1 noname 0.1357 39 H12 8.9335 -8.1431 3.1317 H 1 noname 0.0676 40 H13 6.1576 -6.2191 -0.3611 H 1 noname 0.0847 41 H14 6.4776 -8.9949 4.0967 H 1 noname 0.1528 42 H15 4.0086 -7.4080 1.2068 H 1 noname 0.0650 43 H16 2.0347 -8.3568 2.5179 H 1 noname 0.0863 44 H17 4.6606 -9.9898 5.2938 H 1 noname 0.0813 45 H18 2.3046 -10.5447 5.8749 H 1 noname 0.1747 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 28 1 10 6 29 1 11 6 30 1 12 7 31 1 13 7 32 1 14 7 33 1 15 8 10 1 16 8 34 1 17 9 11 2 18 9 35 1 19 10 12 2 20 10 36 1 21 11 12 1 22 11 37 1 23 12 13 1 24 13 14 1 25 13 38 1 26 14 15 2 27 14 16 1 28 15 17 1 29 16 18 2 30 16 39 1 31 17 19 2 32 17 40 1 33 18 20 1 34 18 19 1 35 19 21 1 36 20 22 1 37 20 41 1 38 21 22 2 39 21 42 1 40 22 23 1 41 23 24 1 42 23 25 2 43 24 26 2 44 24 43 1 45 25 27 1 46 25 44 1 47 26 27 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1