@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3959 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -4.8995 0.0889 -4.3642 S.2 1 noname -0.1159 2 C1 -4.8415 0.4359 -2.6691 C.2 1 noname 0.0705 3 N1 -4.8056 -0.5069 -1.7010 N.3 1 noname -0.1683 4 C2 -4.8246 1.8090 -2.1370 C.3 1 noname 0.0408 5 C3 -4.7846 0.1110 -0.5089 C.2 1 noname -0.0152 6 C4 -4.8026 -1.9159 -1.9060 C.3 1 noname -0.0029 7 C5 -4.8036 1.4921 -0.7039 C.2 1 noname -0.0278 8 C6 -3.5856 2.5891 -2.6350 C.3 1 noname 0.0465 9 C7 -4.7617 -0.4358 0.7860 C.2 1 noname -0.0366 10 C8 -4.8147 2.3711 0.3940 C.2 1 noname -0.0473 11 C9 -3.6016 3.9582 -2.1959 C.2 1 noname 0.1395 12 C10 -4.7607 0.4371 1.8901 C.2 1 noname -0.0543 13 C11 -4.7898 1.8342 1.6951 C.2 1 noname -0.0625 14 O1 -2.6966 4.3733 -1.4878 O.2 1 noname -0.2541 15 O2 -4.6127 4.7403 -2.5689 O.3 1 noname -0.2093 16 C12 -4.6568 6.0954 -2.1208 C.3 1 noname 0.0453 17 H1 -5.7476 2.3251 -2.4090 H 1 noname 0.0427 18 H2 -4.8237 -2.1599 -2.9689 H 1 noname 0.0402 19 H3 -3.9027 -2.3479 -1.4679 H 1 noname 0.0402 20 H4 -5.6797 -2.3569 -1.4299 H 1 noname 0.0402 21 H5 -2.6726 2.1011 -2.2859 H 1 noname 0.0383 22 H6 -3.5786 2.5922 -3.7260 H 1 noname 0.0383 23 H7 -4.7487 -1.4468 0.9241 H 1 noname 0.0639 24 H8 -4.8397 3.3812 0.2521 H 1 noname 0.0626 25 H9 -4.7438 0.0582 2.8372 H 1 noname 0.0623 26 H10 -4.7928 2.4592 2.5022 H 1 noname 0.0622 27 H11 -5.5488 6.5754 -2.5208 H 1 noname 0.0536 28 H12 -4.6918 6.1264 -1.0307 H 1 noname 0.0536 29 H13 -3.7738 6.6334 -2.4717 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 17 1 9 5 9 1 10 5 7 2 11 6 18 1 12 6 19 1 13 6 20 1 14 7 10 1 15 8 11 1 16 8 21 1 17 8 22 1 18 9 12 2 19 9 23 1 20 10 13 2 21 10 24 1 22 11 14 2 23 11 15 1 24 12 13 1 25 12 25 1 26 13 26 1 27 15 16 1 28 16 27 1 29 16 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1