@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4117 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 8.0736 -5.0846 1.9265 O.2 1 noname -0.2683 2 C1 9.2286 -5.5295 1.7555 C.2 1 noname 0.1323 3 N1 9.4495 -6.7026 1.0495 N.3 1 noname -0.1871 4 C2 10.2906 -4.7065 2.3696 C.3 1 noname 0.0293 5 C3 8.4955 -7.4986 0.4615 C.2 1 noname 0.0182 6 C4 10.6636 -7.2925 0.8075 C.2 1 noname -0.0206 7 C5 9.7775 -3.4403 3.0967 C.3 1 noname -0.0193 8 C6 7.0783 -7.4205 0.3605 C.2 1 noname 0.0474 9 C7 9.1235 -8.5946 -0.1464 C.2 1 noname -0.0133 10 C8 10.4795 -8.4656 0.0695 C.2 1 noname -0.0133 11 C9 11.9906 -6.9405 1.1566 C.2 1 noname 0.0092 12 C10 10.8866 -2.6382 3.6537 C.2 1 noname -0.0547 13 O2 6.3353 -6.4254 0.8866 O.3 1 noname -0.2681 14 C11 6.3603 -8.4235 -0.3253 C.2 1 noname 0.0442 15 C12 8.4274 -9.6036 -0.8334 C.2 1 noname -0.0379 16 C13 11.5386 -9.2986 -0.3333 C.2 1 noname 0.0010 17 C14 13.0706 -7.7565 0.7656 C.2 1 noname 0.0360 18 C15 11.6795 -3.1512 4.6998 C.2 1 noname -0.0571 19 C16 11.1625 -1.3491 3.1518 C.2 1 noname -0.0571 20 O3 5.0122 -8.3435 -0.4163 O.3 1 noname -0.2730 21 C17 7.0303 -9.5086 -0.9193 C.2 1 noname -0.0136 22 C18 12.8476 -8.9315 0.0226 C.2 1 noname 0.0317 23 O4 14.3296 -7.4064 1.1076 O.3 1 noname -0.2744 24 C19 12.7355 -2.3901 5.2329 C.2 1 noname -0.0605 25 C20 12.2175 -0.5880 3.6838 C.2 1 noname -0.0605 26 O5 13.8936 -9.7055 -0.3453 O.3 1 noname -0.2752 27 C21 13.0045 -1.1090 4.7239 C.2 1 noname -0.0616 28 H1 10.8206 -5.3235 3.0957 H 1 noname 0.0368 29 H2 10.9716 -4.3824 1.5816 H 1 noname 0.0368 30 H3 9.2035 -2.8423 2.3857 H 1 noname 0.0321 31 H4 9.1104 -3.7343 3.9097 H 1 noname 0.0321 32 H5 12.2016 -6.1054 1.6897 H 1 noname 0.0671 33 H6 5.3722 -6.5204 0.7297 H 1 noname 0.2183 34 H7 8.9204 -10.3876 -1.2623 H 1 noname 0.0630 35 H8 11.3645 -10.1486 -0.8703 H 1 noname 0.0658 36 H9 11.4895 -4.0802 5.0769 H 1 noname 0.0625 37 H10 10.5965 -0.9621 2.3958 H 1 noname 0.0625 38 H11 4.5911 -9.0815 -0.9043 H 1 noname 0.2183 39 H12 6.5022 -10.2286 -1.4133 H 1 noname 0.0651 40 H13 15.0126 -8.0344 0.7897 H 1 noname 0.2183 41 H14 13.3055 -2.7691 5.9900 H 1 noname 0.0622 42 H15 12.4115 0.3430 3.3138 H 1 noname 0.0622 43 H16 13.6496 -10.5055 -0.8562 H 1 noname 0.2183 44 H17 13.7705 -0.5569 5.1110 H 1 noname 0.0622 @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 28 1 8 4 29 1 9 5 8 2 10 5 9 1 11 6 10 2 12 6 11 1 13 7 12 1 14 7 30 1 15 7 31 1 16 8 13 1 17 8 14 1 18 9 15 2 19 9 10 1 20 10 16 1 21 11 17 2 22 11 32 1 23 12 18 2 24 12 19 1 25 13 33 1 26 14 20 1 27 14 21 2 28 15 21 1 29 15 34 1 30 16 22 2 31 16 35 1 32 17 23 1 33 17 22 1 34 18 24 1 35 18 36 1 36 19 25 2 37 19 37 1 38 20 38 1 39 21 39 1 40 22 26 1 41 23 40 1 42 24 27 2 43 24 41 1 44 25 27 1 45 25 42 1 46 26 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1