@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3198 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 12.8562 -5.6704 4.4472 O.2 1 noname -0.2575 2 C1 11.7131 -5.2974 4.6803 C.2 1 noname 0.0940 3 O2 11.3510 -5.0493 5.9413 O.3 1 noname -0.2071 4 C2 10.7970 -5.1403 3.6523 C.2 1 noname 0.0281 5 C3 12.2910 -5.2133 7.0044 C.3 1 noname 0.0568 6 C4 11.0960 -5.5553 2.3363 C.2 1 noname 0.0191 7 C5 9.5339 -4.5613 3.8973 C.2 1 noname 0.0191 8 C6 11.6229 -4.8623 8.3395 C.3 1 noname -0.0286 9 C7 10.1609 -5.4022 1.2973 C.2 1 noname 0.0604 10 C8 8.5948 -4.4052 2.8633 C.2 1 noname 0.0604 11 C9 11.1599 -3.3962 8.3545 C.3 1 noname -0.0470 12 O3 10.4939 -5.8292 0.0573 O.3 1 noname -0.2755 13 C10 8.8958 -4.8282 1.5503 C.2 1 noname 0.0529 14 O4 7.4017 -3.8362 3.1554 O.3 1 noname -0.2755 15 C11 10.5148 -3.0571 9.7117 C.3 1 noname 0.0032 16 C12 7.9808 -4.6851 0.5203 C.2 1 noname 0.1031 17 C13 10.0357 -1.6620 9.7637 C.2 1 noname -0.0692 18 O5 8.3217 -4.1080 -0.5025 O.2 1 noname -0.2873 19 C14 6.7217 -5.2581 0.5544 C.2 1 noname 0.0562 20 C15 10.9547 -0.5929 9.7127 C.2 1 noname -0.0550 21 C16 8.6586 -1.3770 9.8757 C.2 1 noname -0.0550 22 C17 6.6166 -6.6631 0.4324 C.2 1 noname 0.0517 23 C18 5.5416 -4.4790 0.7094 C.2 1 noname 0.0411 24 C19 10.5047 0.7371 9.7668 C.2 1 noname -0.0341 25 C20 8.2076 -0.0469 9.9298 C.2 1 noname -0.0341 26 O6 7.7206 -7.4321 0.2815 O.3 1 noname -0.2772 27 C21 5.3615 -7.2911 0.4675 C.2 1 noname 0.0017 28 C22 5.5655 -3.1039 0.8474 C.2 1 noname 0.0947 29 C23 4.2895 -5.1320 0.7444 C.2 1 noname -0.0086 30 C24 9.1305 1.0111 9.8748 C.2 1 noname -0.0099 31 C25 4.1974 -6.5260 0.6235 C.2 1 noname -0.0188 32 O7 4.8325 -2.5348 1.6435 O.2 1 noname -0.2580 33 O8 6.3485 -2.3428 0.1065 O.3 1 noname -0.2180 34 O9 8.7045 2.2932 9.9249 O.3 1 noname -0.2872 35 H1 13.1510 -4.5603 6.8464 H 1 noname 0.0573 36 H2 12.6290 -6.2503 7.0375 H 1 noname 0.0573 37 H3 12.0019 -5.9773 2.1283 H 1 noname 0.0658 38 H4 9.2898 -4.2462 4.8374 H 1 noname 0.0658 39 H5 10.7629 -5.5163 8.4906 H 1 noname 0.0290 40 H6 12.3389 -5.0232 9.1466 H 1 noname 0.0290 41 H7 12.0228 -2.7521 8.1796 H 1 noname 0.0271 42 H8 10.4308 -3.2431 7.5566 H 1 noname 0.0271 43 H9 11.3918 -6.2142 -0.0186 H 1 noname 0.2182 44 H10 7.2877 -3.5761 4.0935 H 1 noname 0.2182 45 H11 9.6857 -3.7481 9.8767 H 1 noname 0.0316 46 H12 11.2477 -3.2111 10.5057 H 1 noname 0.0316 47 H13 11.9547 -0.7829 9.6388 H 1 noname 0.0626 48 H14 7.9805 -2.1390 9.9158 H 1 noname 0.0626 49 H15 11.1766 1.5041 9.7288 H 1 noname 0.0650 50 H16 7.2095 0.1481 10.0088 H 1 noname 0.0650 51 H17 7.5446 -8.3931 0.1985 H 1 noname 0.2182 52 H18 5.2925 -8.3061 0.3795 H 1 noname 0.0650 53 H19 3.4314 -4.5879 0.8585 H 1 noname 0.0631 54 H20 3.2854 -6.9830 0.6505 H 1 noname 0.0623 55 H21 6.2705 -1.3878 0.3055 H 1 noname 0.2216 56 H22 7.7324 2.3973 9.9989 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 35 1 9 5 36 1 10 6 9 1 11 6 37 1 12 7 10 2 13 7 38 1 14 8 11 1 15 8 39 1 16 8 40 1 17 9 12 1 18 9 13 2 19 10 14 1 20 10 13 1 21 11 15 1 22 11 41 1 23 11 42 1 24 12 43 1 25 13 16 1 26 14 44 1 27 15 17 1 28 15 45 1 29 15 46 1 30 16 18 2 31 16 19 1 32 17 20 2 33 17 21 1 34 19 22 2 35 19 23 1 36 20 24 1 37 20 47 1 38 21 25 2 39 21 48 1 40 22 26 1 41 22 27 1 42 23 28 1 43 23 29 2 44 24 30 2 45 24 49 1 46 25 30 1 47 25 50 1 48 26 51 1 49 27 31 2 50 27 52 1 51 28 32 2 52 28 33 1 53 29 31 1 54 29 53 1 55 30 34 1 56 31 54 1 57 33 55 1 58 34 56 1 @SUBSTRUCTURE 1 noname 1