@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3951 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0751 2.5998 0.0000 O.2 1 noname -0.2567 2 C1 -2.9512 3.0808 0.2670 C.2 1 noname 0.0970 3 O2 -2.8352 4.4198 0.1250 O.3 1 noname -0.2171 4 C2 -1.8572 2.2879 0.6950 C.2 1 noname 0.0389 5 C3 -1.9582 0.8759 0.8530 C.2 1 noname 0.0610 6 C4 -0.6233 2.9299 0.9690 C.2 1 noname 0.0248 7 O3 -3.1523 0.2620 0.5841 O.3 1 noname -0.2666 8 C5 -0.8333 0.1310 1.2781 C.2 1 noname 0.0364 9 C6 0.4796 2.1759 1.4061 C.2 1 noname -0.0366 10 C7 -3.3543 -1.1518 0.6671 C.3 1 noname 0.0423 11 C8 0.3685 0.7980 1.5421 C.2 1 noname 0.0293 12 N1 1.7475 2.5170 1.7241 N.3 1 noname 0.0068 13 N2 1.5455 0.2961 1.9312 N.2 1 noname -0.2385 14 C9 2.3264 3.7600 1.7462 C.2 1 noname -0.0232 15 C10 2.3705 1.3550 2.0301 C.2 1 noname -0.0286 16 C11 3.6434 3.9480 1.2672 C.2 1 noname -0.0527 17 C12 1.6384 4.8820 2.2642 C.2 1 noname -0.0527 18 C13 4.2463 5.2181 1.2862 C.2 1 noname -0.0615 19 C14 2.2384 6.1520 2.2853 C.2 1 noname -0.0615 20 C15 3.5423 6.3211 1.7933 C.2 1 noname -0.0831 21 H1 -3.6613 4.8539 -0.1729 H 1 noname 0.2216 22 H2 -0.5263 3.9389 0.8461 H 1 noname 0.0652 23 H3 -0.8834 -0.8819 1.3901 H 1 noname 0.0673 24 H4 -4.3854 -1.3748 0.3921 H 1 noname 0.0535 25 H5 -2.6864 -1.6708 -0.0228 H 1 noname 0.0535 26 H6 -3.1774 -1.5008 1.6851 H 1 noname 0.0535 27 H7 3.3474 1.2791 2.3172 H 1 noname 0.1019 28 H8 4.1673 3.1581 0.8903 H 1 noname 0.0642 29 H9 0.6974 4.7750 2.6422 H 1 noname 0.0642 30 H10 5.1952 5.3371 0.9303 H 1 noname 0.0623 31 H11 1.7273 6.9510 2.6603 H 1 noname 0.0623 32 H12 3.9782 7.2441 1.8073 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 21 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 8 1 9 6 9 2 10 6 22 1 11 7 10 1 12 8 11 2 13 8 23 1 14 9 12 1 15 9 11 1 16 10 24 1 17 10 25 1 18 10 26 1 19 11 13 1 20 12 14 1 21 12 15 1 22 13 15 2 23 14 16 2 24 14 17 1 25 15 27 1 26 16 18 1 27 16 28 1 28 17 19 2 29 17 29 1 30 18 20 2 31 18 30 1 32 19 20 1 33 19 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1