@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446107 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6725 0.4450 -0.7122 S 1 noname -0.0900 2 O1 -3.8686 -0.1988 -1.5401 O.2 1 noname -0.1941 3 O2 -2.0016 -0.2638 0.5428 O.2 1 noname -0.1941 4 N1 -3.3796 1.8680 -0.1652 N.3 1 noname 0.1173 5 C1 -1.4576 0.8571 -1.8841 C.2 1 noname 0.0181 6 C2 -2.6776 2.7810 0.5228 C.2 1 noname 0.0957 7 C3 -0.1627 0.3181 -1.7950 C.2 1 noname 0.0217 8 C4 -1.7757 1.7221 -2.9440 C.2 1 noname 0.0217 9 N2 -1.3757 2.7041 0.8408 N.2 1 noname -0.1682 10 C5 -3.1737 3.9710 1.0238 C.2 1 noname 0.0669 11 C6 0.8031 0.6321 -2.7659 C.2 1 noname -0.0115 12 C7 -0.8078 2.0401 -3.9099 C.2 1 noname -0.0115 13 O3 -1.0258 3.7721 1.5118 O.3 1 noname -0.3529 14 C8 -2.1008 4.5830 1.6498 C.2 1 noname 0.0898 15 C9 0.4900 1.4961 -3.8408 C.2 1 noname 0.0086 16 C10 -2.1048 5.8760 2.3358 C.3 1 noname 0.0587 17 N3 1.3330 1.8581 -4.8478 N.3 1 noname -0.1348 18 C11 2.6099 1.4652 -5.0927 C.2 1 noname 0.1312 19 O4 3.2378 0.6543 -4.3767 O.2 1 noname -0.2746 20 C12 3.2858 2.0192 -6.2746 C.3 1 noname 0.0468 21 C13 2.6008 1.6333 -7.5256 C.2 1 noname -0.0535 22 C14 1.9108 2.5933 -8.2935 C.2 1 noname -0.0159 23 C15 2.6167 0.2934 -7.9635 C.2 1 noname -0.0569 24 C16 1.2338 2.2244 -9.4704 C.2 1 noname 0.0268 25 C17 1.9537 -0.0774 -9.1444 C.2 1 noname -0.0206 26 O5 0.5538 3.1934 -10.1413 O.3 1 noname -0.2671 27 C18 1.2717 0.8825 -9.9113 C.2 1 noname 0.0252 28 C19 -0.8731 3.1114 -10.2133 C.3 1 noname 0.0424 29 O6 0.6597 0.4575 -11.0512 O.3 1 noname -0.2673 30 C20 0.9757 1.0686 -12.3052 C.3 1 noname 0.0424 31 H1 -4.3185 2.0261 -0.3481 H 1 noname 0.1523 32 H2 0.0761 -0.3067 -1.0250 H 1 noname 0.0639 33 H3 -2.7137 2.1171 -3.0140 H 1 noname 0.0639 34 H4 -4.1267 4.3251 0.9468 H 1 noname 0.0682 35 H5 1.7310 0.2242 -2.6749 H 1 noname 0.0639 36 H6 -1.0578 2.6661 -4.6768 H 1 noname 0.0639 37 H7 -3.0988 6.3241 2.3049 H 1 noname 0.0301 38 H8 -1.8069 5.7371 3.3748 H 1 noname 0.0301 39 H9 -1.3959 6.5441 1.8469 H 1 noname 0.0301 40 H10 0.9649 2.4782 -5.4957 H 1 noname 0.1371 41 H11 3.3098 3.1052 -6.1696 H 1 noname 0.0411 42 H12 4.3177 1.6623 -6.3096 H 1 noname 0.0411 43 H13 1.8827 3.5663 -7.9865 H 1 noname 0.0654 44 H14 3.1087 -0.4144 -7.4185 H 1 noname 0.0626 45 H15 1.9737 -1.0514 -9.4493 H 1 noname 0.0651 46 H16 -1.2452 3.9674 -10.7762 H 1 noname 0.0535 47 H17 -1.1862 2.1965 -10.7192 H 1 noname 0.0535 48 H18 -1.3022 3.1345 -9.2103 H 1 noname 0.0535 49 H19 0.4576 0.5267 -13.0961 H 1 noname 0.0535 50 H20 0.6526 2.1086 -12.3271 H 1 noname 0.0535 51 H21 2.0506 1.0186 -12.4901 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 31 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 32 1 13 8 12 2 14 8 33 1 15 9 13 1 16 10 14 2 17 10 34 1 18 11 15 2 19 11 35 1 20 12 15 1 21 12 36 1 22 13 14 1 23 14 16 1 24 15 17 1 25 16 37 1 26 16 38 1 27 16 39 1 28 17 18 1 29 17 40 1 30 18 19 2 31 18 20 1 32 20 21 1 33 20 41 1 34 20 42 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 43 1 39 23 25 2 40 23 44 1 41 24 26 1 42 24 27 2 43 25 27 1 44 25 45 1 45 26 28 1 46 27 29 1 47 28 46 1 48 28 47 1 49 28 48 1 50 29 30 1 51 30 49 1 52 30 50 1 53 30 51 1 @SUBSTRUCTURE 1 noname 1