@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441571 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.6557 -11.1919 -4.6235 O.3 1 noname -0.2572 2 C1 2.7316 -11.0078 -3.8135 C.2 1 noname 0.0502 3 C2 1.7987 -12.0638 -5.7464 C.3 1 noname 0.0425 4 C3 3.4086 -9.7749 -3.8635 C.2 1 noname 0.0376 5 C4 3.1746 -12.0247 -2.9415 C.2 1 noname 0.0376 6 O2 2.9246 -8.8199 -4.7154 O.3 1 noname -0.2650 7 C5 4.5495 -9.5818 -3.0565 C.2 1 noname -0.0203 8 O3 2.5536 -13.2326 -2.8274 O.3 1 noname -0.2650 9 C6 4.3195 -11.8147 -2.1555 C.2 1 noname -0.0203 10 C7 3.4845 -7.5069 -4.8083 C.3 1 noname 0.0424 11 C8 5.0324 -10.5938 -2.1935 C.2 1 noname -0.0338 12 C9 1.1576 -13.3026 -2.5254 C.3 1 noname 0.0424 13 C10 6.1924 -10.3897 -1.3835 C.2 1 noname -0.0362 14 C11 7.0653 -11.4596 -1.0505 C.2 1 noname 0.0070 15 C12 6.5223 -9.1067 -0.8775 C.2 1 noname -0.0163 16 N1 8.1702 -11.2636 -0.2835 N.2 1 noname -0.2511 17 C13 7.6612 -8.9337 -0.0715 C.2 1 noname -0.0018 18 C14 8.4671 -10.0356 0.1955 C.2 1 noname 0.0624 19 C15 8.2401 -7.8217 0.5525 C.2 1 noname -0.0138 20 N2 9.5041 -9.6425 0.9425 N.3 1 noname -0.0432 21 C16 7.8011 -6.4707 0.5785 C.2 1 noname -0.0411 22 C17 9.3970 -8.3226 1.1625 C.2 1 noname -0.1045 23 C18 6.4331 -6.1237 0.5285 C.2 1 noname 0.0088 24 C19 8.7270 -5.4057 0.6705 C.2 1 noname -0.0289 25 N3 6.0471 -4.8237 0.5396 N.2 1 noname -0.2649 26 C20 8.3000 -4.0687 0.6815 C.2 1 noname -0.0330 27 C21 6.9260 -3.7977 0.6076 C.2 1 noname 0.0257 28 N4 6.4700 -2.5387 0.6046 N.3 1 noname -0.1192 29 H1 0.8547 -12.0938 -6.2903 H 1 noname 0.0535 30 H2 2.5786 -11.6938 -6.4123 H 1 noname 0.0535 31 H3 2.0486 -13.0747 -5.4194 H 1 noname 0.0535 32 H4 5.0424 -8.6908 -3.1174 H 1 noname 0.0657 33 H5 4.6184 -12.5666 -1.5334 H 1 noname 0.0657 34 H6 2.9115 -6.9288 -5.5332 H 1 noname 0.0535 35 H7 3.4344 -7.0048 -3.8403 H 1 noname 0.0535 36 H8 4.5224 -7.5588 -5.1423 H 1 noname 0.0535 37 H9 0.8906 -14.3455 -2.3563 H 1 noname 0.0535 38 H10 0.9355 -12.7326 -1.6214 H 1 noname 0.0535 39 H11 0.5576 -12.9206 -3.3513 H 1 noname 0.0535 40 H12 6.8843 -12.4016 -1.3974 H 1 noname 0.0846 41 H13 5.9353 -8.3027 -1.0964 H 1 noname 0.0637 42 H14 10.2170 -10.2165 1.2635 H 1 noname 0.1537 43 H15 10.0630 -7.7736 1.7085 H 1 noname 0.0796 44 H16 5.7111 -6.8426 0.5006 H 1 noname 0.0846 45 H17 9.7290 -5.5957 0.7166 H 1 noname 0.0630 46 H18 8.9799 -3.3097 0.7386 H 1 noname 0.0656 47 H19 7.0880 -1.7937 0.6567 H 1 noname 0.1257 48 H20 5.5161 -2.3737 0.5497 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 29 1 6 3 30 1 7 3 31 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 9 2 12 6 10 1 13 7 11 2 14 7 32 1 15 8 12 1 16 9 11 1 17 9 33 1 18 10 34 1 19 10 35 1 20 10 36 1 21 11 13 1 22 12 37 1 23 12 38 1 24 12 39 1 25 13 14 2 26 13 15 1 27 14 16 1 28 14 40 1 29 15 17 2 30 15 41 1 31 16 18 2 32 17 19 1 33 17 18 1 34 18 20 1 35 19 21 1 36 19 22 2 37 20 22 1 38 20 42 1 39 21 23 2 40 21 24 1 41 22 43 1 42 23 25 1 43 23 44 1 44 24 26 2 45 24 45 1 46 25 27 2 47 26 27 1 48 26 46 1 49 27 28 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1