@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3923 39 41 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8870 0.0882 1.1473 O.3 1 noname -0.2729 2 C1 -2.6150 0.4992 0.8664 C.2 1 noname 0.0195 3 C2 -5.0401 0.8522 0.7804 C.3 1 noname 0.0535 4 C3 -1.5640 -0.3247 1.3164 C.2 1 noname 0.0238 5 C4 -2.3140 1.6933 0.1654 C.2 1 noname -0.0110 6 C5 -6.3082 0.1252 1.2464 C.3 1 noname -0.0269 7 C6 -0.2400 0.0593 1.0565 C.2 1 noname 0.0183 8 C7 -0.9800 2.0654 -0.0905 C.2 1 noname -0.0190 9 C8 -6.4533 -1.2347 0.5455 C.3 1 noname -0.0277 10 N1 0.8989 -0.5486 1.4045 N.2 1 noname -0.2397 11 C9 0.0579 1.2254 0.3555 C.2 1 noname -0.0539 12 C10 -7.7384 -1.9477 0.9875 C.3 1 noname 0.0433 13 C11 1.8829 0.2344 0.9265 C.2 1 noname -0.0346 14 N2 1.4029 1.3184 0.2745 N.3 1 noname -0.0190 15 O2 -8.8765 -1.1826 0.6145 O.3 1 noname -0.3962 16 C12 2.1649 2.2855 -0.3304 C.2 1 noname -0.0236 17 C13 3.3449 2.7626 0.2866 C.2 1 noname -0.0547 18 C14 1.8129 2.8136 -1.5934 C.2 1 noname -0.0547 19 C15 4.1369 3.7457 -0.3293 C.2 1 noname -0.0619 20 C16 2.6029 3.7967 -2.2134 C.2 1 noname -0.0619 21 C17 3.7659 4.2637 -1.5803 C.2 1 noname -0.0850 22 H1 -5.0042 1.8323 1.2604 H 1 noname 0.0571 23 H2 -5.0802 0.9813 -0.3025 H 1 noname 0.0571 24 H3 -1.7610 -1.1837 1.8305 H 1 noname 0.0673 25 H4 -3.0671 2.3004 -0.1575 H 1 noname 0.0650 26 H5 -6.2592 -0.0236 2.3255 H 1 noname 0.0291 27 H6 -7.1753 0.7453 1.0125 H 1 noname 0.0291 28 H7 -0.7770 2.9354 -0.5825 H 1 noname 0.0644 29 H8 -6.4813 -1.0856 -0.5344 H 1 noname 0.0291 30 H9 -5.5963 -1.8617 0.7955 H 1 noname 0.0291 31 H10 -7.7924 -2.9237 0.5055 H 1 noname 0.0563 32 H11 -7.7304 -2.0827 2.0696 H 1 noname 0.0563 33 H12 2.8749 0.0174 1.0375 H 1 noname 0.1019 34 H13 -9.7345 -1.5836 0.8656 H 1 noname 0.2100 35 H14 3.6269 2.3996 1.1977 H 1 noname 0.0642 36 H15 0.9818 2.4726 -2.0773 H 1 noname 0.0642 37 H16 4.9819 4.0838 0.1327 H 1 noname 0.0623 38 H17 2.3358 4.1657 -3.1264 H 1 noname 0.0623 39 H18 4.3409 4.9768 -2.0293 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 22 1 7 3 23 1 8 4 7 1 9 4 24 1 10 5 8 2 11 5 25 1 12 6 9 1 13 6 26 1 14 6 27 1 15 7 10 1 16 7 11 2 17 8 11 1 18 8 28 1 19 9 12 1 20 9 29 1 21 9 30 1 22 10 13 2 23 11 14 1 24 12 15 1 25 12 31 1 26 12 32 1 27 13 14 1 28 13 33 1 29 14 16 1 30 15 34 1 31 16 17 2 32 16 18 1 33 17 19 1 34 17 35 1 35 18 20 2 36 18 36 1 37 19 21 2 38 19 37 1 39 20 21 1 40 20 38 1 41 21 39 1 @SUBSTRUCTURE 1 noname 1