@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3971 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 2.8575 -0.6246 1.8746 S.3 1 noname -0.0613 2 S2 2.6865 -2.5316 2.6627 S.3 1 noname -0.0613 3 C1 1.2154 -0.1355 1.6246 C.2 1 noname -0.0591 4 C2 2.1964 -2.2765 4.3028 C.2 1 noname -0.0591 5 N1 0.1383 -0.8815 1.9277 N.3 1 noname -0.0417 6 C3 0.7993 1.0875 1.0967 C.2 1 noname 0.0053 7 N2 2.0503 -1.0733 4.8869 N.3 1 noname -0.0417 8 C4 1.8674 -3.2775 5.2179 C.2 1 noname 0.0053 9 C5 -0.9687 -0.1914 1.6207 C.2 1 noname -0.0741 10 C6 -0.5927 1.0455 1.1008 C.2 1 noname -0.0213 11 C7 1.6603 2.1946 0.6477 C.3 1 noname 0.0617 12 C8 1.6423 -1.2503 6.1510 C.2 1 noname -0.0741 13 C9 1.5183 -2.6174 6.3919 C.2 1 noname -0.0213 14 C10 1.8813 -4.7304 4.9799 C.3 1 noname 0.0617 15 C11 -2.3208 -0.5433 1.7568 C.2 1 noname -0.0426 16 C12 -1.5558 1.9856 0.6968 C.2 1 noname -0.0380 17 C13 1.5022 2.4497 -0.7582 C.2 1 noname 0.1371 18 C14 1.3542 -0.3072 7.1501 C.2 1 noname -0.0426 19 C15 1.1022 -3.0984 7.6451 C.2 1 noname -0.0380 20 C16 0.5562 -5.2834 5.0500 C.2 1 noname 0.1371 21 C17 -3.2969 0.3897 1.3528 C.2 1 noname -0.0510 22 C18 -2.9179 1.6447 0.8269 C.2 1 noname -0.0538 23 O1 1.0651 3.5197 -1.1491 O.2 1 noname -0.2543 24 O2 1.8551 1.5437 -1.6511 O.3 1 noname -0.2176 25 C19 0.9371 -0.7762 8.4121 C.2 1 noname -0.0510 26 C20 0.8111 -2.1613 8.6582 C.2 1 noname -0.0538 27 O3 0.2692 -6.1023 5.9081 O.2 1 noname -0.2543 28 O4 -0.3638 -4.9353 4.1700 O.3 1 noname -0.2176 29 H1 0.1592 -1.7725 2.3117 H 1 noname 0.1533 30 H2 2.2113 -0.2173 4.4599 H 1 noname 0.1533 31 H3 2.7072 1.9556 0.8368 H 1 noname 0.0423 32 H4 1.4042 3.0917 1.2148 H 1 noname 0.0423 33 H5 2.2892 -4.9444 3.9920 H 1 noname 0.0423 34 H6 2.5193 -5.2044 5.7270 H 1 noname 0.0423 35 H7 -2.5899 -1.4503 2.1368 H 1 noname 0.0642 36 H8 -1.2799 2.8917 0.3169 H 1 noname 0.0629 37 H9 1.4452 0.6928 6.9681 H 1 noname 0.0642 38 H10 1.0101 -4.1004 7.8201 H 1 noname 0.0629 39 H11 -4.2870 0.1567 1.4409 H 1 noname 0.0623 40 H12 -3.6350 2.3108 0.5389 H 1 noname 0.0622 41 H13 1.7101 1.8288 -2.5761 H 1 noname 0.2213 42 H14 0.7221 -0.1101 9.1542 H 1 noname 0.0623 43 H15 0.5060 -2.4872 9.5752 H 1 noname 0.0622 44 H16 -1.2258 -5.3793 4.3091 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 29 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 30 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 31 1 21 11 32 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 33 1 27 14 34 1 28 15 21 2 29 15 35 1 30 16 22 2 31 16 36 1 32 17 23 2 33 17 24 1 34 18 25 2 35 18 37 1 36 19 26 2 37 19 38 1 38 20 27 2 39 20 28 1 40 21 22 1 41 21 39 1 42 22 40 1 43 24 41 1 44 25 26 1 45 25 42 1 46 26 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1