@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4071 38 41 1 SMALL USER_CHARGES @ATOM 1 S1 3.2691 5.0392 -2.3848 S.3 1 noname -0.2095 2 C1 3.6200 3.4132 -1.8897 C.2 1 noname 0.0309 3 C2 4.8561 5.1493 -3.0688 C.2 1 noname 0.0171 4 C3 2.6809 2.6372 -1.1736 C.2 1 noname 0.0645 5 C4 4.9090 3.0093 -2.2387 C.2 1 noname -0.0095 6 C5 5.6111 3.9963 -2.9127 C.2 1 noname -0.0226 7 C6 2.5349 1.2262 -1.3326 C.2 1 noname 0.1119 8 C7 1.8348 3.2883 -0.2626 C.2 1 noname 0.0209 9 O1 3.2488 0.6163 -2.1626 O.2 1 noname -0.2723 10 N1 1.6028 0.5223 -0.5955 N.3 1 noname -0.1013 11 C8 0.8857 2.5633 0.4844 C.2 1 noname 0.0152 12 C9 0.7877 1.1673 0.3075 C.2 1 noname 0.0594 13 C10 1.4537 -0.8967 -0.7525 C.3 1 noname 0.0012 14 C11 0.0207 3.1664 1.4125 C.2 1 noname 0.0269 15 N2 -0.1223 0.4764 1.0395 N.2 1 noname -0.2011 16 N3 -0.8643 2.4095 2.1035 N.2 1 noname -0.2280 17 C12 -0.9524 1.0704 1.9326 C.2 1 noname 0.0905 18 N4 -1.8555 0.3915 2.6797 N.3 1 noname 0.0299 19 C13 -2.0695 -0.9505 2.6787 C.2 1 noname -0.0304 20 C14 -2.3646 -1.5604 3.9139 C.2 1 noname -0.0554 21 C15 -2.0556 -1.7434 1.5097 C.2 1 noname -0.0554 22 C16 -2.6117 -2.9425 3.9879 C.2 1 noname -0.0623 23 C17 -2.3006 -3.1254 1.5828 C.2 1 noname -0.0623 24 C18 -2.5758 -3.7254 2.8229 C.2 1 noname -0.0807 25 H1 5.2040 5.9864 -3.5367 H 1 noname 0.0739 26 H2 5.3040 2.0933 -2.0206 H 1 noname 0.0637 27 H3 6.5670 3.8894 -3.2506 H 1 noname 0.0631 28 H4 1.9078 4.3004 -0.1285 H 1 noname 0.0639 29 H5 0.4366 -1.1226 -1.0785 H 1 noname 0.0404 30 H6 1.6366 -1.3916 0.2025 H 1 noname 0.0404 31 H7 2.1447 -1.3136 -1.4864 H 1 noname 0.0404 32 H8 0.0536 4.1745 1.5755 H 1 noname 0.0848 33 H9 -2.3625 0.9155 3.3197 H 1 noname 0.1373 34 H10 -2.3947 -1.0004 4.7670 H 1 noname 0.0639 35 H11 -1.8716 -1.3194 0.6007 H 1 noname 0.0639 36 H12 -2.8177 -3.3764 4.8890 H 1 noname 0.0623 37 H13 -2.2827 -3.6924 0.7348 H 1 noname 0.0623 38 H14 -2.7548 -4.7294 2.8769 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 25 1 7 4 7 1 8 4 8 2 9 5 6 1 10 5 26 1 11 6 27 1 12 7 9 2 13 7 10 1 14 8 11 1 15 8 28 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 12 2 20 12 15 1 21 13 29 1 22 13 30 1 23 13 31 1 24 14 16 2 25 14 32 1 26 15 17 2 27 16 17 1 28 17 18 1 29 18 19 1 30 18 33 1 31 19 20 2 32 19 21 1 33 20 22 1 34 20 34 1 35 21 23 2 36 21 35 1 37 22 24 2 38 22 36 1 39 23 24 1 40 23 37 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1