@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3749 38 41 1 SMALL USER_CHARGES @ATOM 1 N1 2.1366 1.6912 1.4241 N.2 1 noname -0.2329 2 C1 0.7835 1.7573 1.2941 C.2 1 noname 0.0384 3 C2 2.9786 1.6833 0.3551 C.2 1 noname 0.0241 4 N2 -0.0384 1.7663 2.3652 N.3 1 noname -0.0994 5 C3 0.2545 1.8223 -0.0008 C.2 1 noname 0.0218 6 N3 2.4775 1.7433 -0.9058 N.2 1 noname -0.2444 7 C4 0.4155 1.6934 3.7112 C.3 1 noname 0.0128 8 N4 -1.0115 1.8954 -0.4507 N.3 1 noname -0.0331 9 C5 1.1374 1.8124 -1.0778 C.2 1 noname 0.0249 10 C6 -0.7715 2.0054 4.6393 C.3 1 noname -0.0373 11 C7 0.9714 0.2934 4.0383 C.3 1 noname -0.0373 12 C8 -0.9735 1.9324 -1.7947 C.2 1 noname -0.0690 13 C9 0.3564 1.8824 -2.2217 C.2 1 noname -0.0009 14 C10 -0.3426 1.9294 6.1124 C.3 1 noname -0.0518 15 C11 1.4014 0.2124 5.5114 C.3 1 noname -0.0518 16 C12 -2.0236 2.0095 -2.7227 C.2 1 noname -0.0408 17 C13 0.6904 1.9055 -3.5857 C.2 1 noname -0.0281 18 C14 0.2183 0.5364 6.4344 C.3 1 noname -0.0532 19 C15 -1.7046 2.0325 -4.0967 C.2 1 noname -0.0506 20 C16 -0.3596 1.9816 -4.5237 C.2 1 noname -0.0518 21 H1 3.9866 1.6313 0.5011 H 1 noname 0.1062 22 H2 -0.9915 1.8484 2.2102 H 1 noname 0.1300 23 H3 1.1924 2.4434 3.8783 H 1 noname 0.0468 24 H4 -1.8106 1.9164 0.0972 H 1 noname 0.1529 25 H5 -1.5746 1.2874 4.4623 H 1 noname 0.0282 26 H6 -1.1416 3.0095 4.4303 H 1 noname 0.0282 27 H7 0.2043 -0.4575 3.8453 H 1 noname 0.0282 28 H8 1.8374 0.0814 3.4103 H 1 noname 0.0282 29 H9 0.4213 2.6825 6.3074 H 1 noname 0.0267 30 H10 -1.2057 2.1255 6.7504 H 1 noname 0.0267 31 H11 2.2093 0.9235 5.6924 H 1 noname 0.0267 32 H12 1.7613 -0.7945 5.7264 H 1 noname 0.0267 33 H13 -2.9947 2.0465 -2.4116 H 1 noname 0.0642 34 H14 1.6633 1.8676 -3.8897 H 1 noname 0.0630 35 H15 0.5532 0.5135 7.4725 H 1 noname 0.0266 36 H16 -0.5647 -0.2114 6.2974 H 1 noname 0.0266 37 H17 -2.4527 2.0886 -4.7876 H 1 noname 0.0623 38 H18 -0.1446 1.9996 -5.5206 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 21 1 7 4 7 1 8 4 22 1 9 5 8 1 10 5 9 2 11 6 9 1 12 7 10 1 13 7 11 1 14 7 23 1 15 8 12 1 16 8 24 1 17 9 13 1 18 10 14 1 19 10 25 1 20 10 26 1 21 11 15 1 22 11 27 1 23 11 28 1 24 12 16 1 25 12 13 2 26 13 17 1 27 14 18 1 28 14 29 1 29 14 30 1 30 15 18 1 31 15 31 1 32 15 32 1 33 16 19 2 34 16 33 1 35 17 20 2 36 17 34 1 37 18 35 1 38 18 36 1 39 19 20 1 40 19 37 1 41 20 38 1 @SUBSTRUCTURE 1 noname 1