@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443145 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 7.1378 -19.3526 0.9793 S 1 noname -0.1225 2 O1 7.5807 -19.4736 -0.5424 O.2 1 noname -0.1997 3 O2 5.9328 -20.1635 1.6293 O.2 1 noname -0.1997 4 N1 8.4676 -19.9315 1.8213 N.3 1 noname -0.0107 5 C1 7.0287 -17.6907 1.4764 C.2 1 noname 0.0207 6 C2 7.5586 -16.6657 0.6755 C.2 1 noname 0.0277 7 C3 6.4097 -17.3496 2.6943 C.2 1 noname 0.0166 8 C4 7.3996 -15.3038 1.0215 C.2 1 noname 0.0060 9 C5 6.2617 -15.9997 3.0653 C.2 1 noname -0.0087 10 C6 6.6816 -14.9638 2.2025 C.2 1 noname 0.0147 11 C7 8.0305 -14.3628 0.2206 C.2 1 noname -0.0391 12 N2 6.3295 -13.7008 2.5915 N.3 1 noname -0.1222 13 C8 7.6905 -14.2567 -1.0731 C.2 1 noname -0.0646 14 C9 9.0913 -13.5548 0.8017 C.3 1 noname -0.0275 15 C10 6.0005 -12.6588 1.7776 C.2 1 noname 0.1187 16 C11 8.2984 -13.3287 -2.0020 C.3 1 noname -0.0344 17 C12 9.4573 -12.3198 -0.0421 C.3 1 noname -0.0489 18 O3 5.7725 -12.8117 0.5568 O.2 1 noname -0.2593 19 C13 5.7955 -11.3818 2.3006 C.2 1 noname 0.0167 20 C14 9.6262 -12.7487 -1.5020 C.3 1 noname -0.0495 21 N3 6.1164 -10.9748 3.5426 N.2 1 noname -0.1876 22 N4 5.2665 -10.3609 1.6107 N.3 1 noname 0.0350 23 C15 5.7904 -9.6738 3.6157 C.2 1 noname 0.0621 24 C16 5.2324 -9.2859 2.4047 C.2 1 noname 0.0075 25 C17 4.7544 -8.1279 2.0928 C.1 1 noname 0.0796 26 N5 4.3274 -7.0990 1.8049 N.1 1 noname -0.1742 27 H1 8.4275 -19.9965 2.7823 H 1 noname 0.1404 28 H2 9.2555 -20.2124 1.3394 H 1 noname 0.1404 29 H3 8.0665 -16.9186 -0.1683 H 1 noname 0.0646 30 H4 6.0437 -18.0865 3.2993 H 1 noname 0.0639 31 H5 5.7837 -15.7776 3.9393 H 1 noname 0.0640 32 H6 6.1735 -13.5467 3.5405 H 1 noname 0.1375 33 H7 6.9654 -14.8267 -1.4291 H 1 noname 0.0578 34 H8 8.8143 -13.1947 1.7916 H 1 noname 0.0316 35 H9 9.9772 -14.1787 0.9057 H 1 noname 0.0316 36 H10 8.4813 -13.8387 -2.9489 H 1 noname 0.0310 37 H11 7.5974 -12.5118 -2.1790 H 1 noname 0.0310 38 H12 8.6593 -11.5758 0.0278 H 1 noname 0.0270 39 H13 10.3871 -11.8808 0.3268 H 1 noname 0.0270 40 H14 10.4141 -13.5016 -1.5709 H 1 noname 0.0270 41 H15 9.9071 -11.8847 -2.1129 H 1 noname 0.0270 42 H16 4.9445 -10.4088 0.6949 H 1 noname 0.1552 43 H17 5.9324 -9.0748 4.4267 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 27 1 6 4 28 1 7 5 6 2 8 5 7 1 9 6 8 1 10 6 29 1 11 7 9 2 12 7 30 1 13 8 10 2 14 8 11 1 15 9 10 1 16 9 31 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 1 21 12 32 1 22 13 16 1 23 13 33 1 24 14 17 1 25 14 34 1 26 14 35 1 27 15 18 2 28 15 19 1 29 16 20 1 30 16 36 1 31 16 37 1 32 17 20 1 33 17 38 1 34 17 39 1 35 19 21 2 36 19 22 1 37 20 40 1 38 20 41 1 39 21 23 1 40 22 24 1 41 22 42 1 42 23 24 2 43 23 43 1 44 24 25 1 45 25 26 3 @SUBSTRUCTURE 1 noname 1