@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3847 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3553 0.0000 1.8276 O.3 1 noname -0.2753 2 C1 -3.1343 0.3780 1.3456 C.2 1 noname 0.0193 3 C2 -5.3713 0.9450 2.1746 C.3 1 noname 0.0423 4 C3 -2.2324 -0.6559 1.0256 C.2 1 noname 0.0235 5 C4 -2.7484 1.7271 1.1517 C.2 1 noname -0.0113 6 C5 -0.9664 -0.3208 0.5237 C.2 1 noname 0.0182 7 C6 -1.4724 2.0491 0.6477 C.2 1 noname -0.0191 8 N1 0.0274 -1.1278 0.1387 N.2 1 noname -0.2399 9 C7 -0.5775 1.0051 0.3447 C.2 1 noname -0.0541 10 C8 1.0134 -0.3088 -0.2732 C.2 1 noname -0.0346 11 N2 0.6784 0.9972 -0.1512 N.3 1 noname -0.0191 12 C9 1.4844 2.0582 -0.4781 C.2 1 noname -0.0236 13 C10 1.5563 3.2063 0.3428 C.2 1 noname -0.0547 14 C11 2.2883 2.0182 -1.6411 C.2 1 noname -0.0547 15 C12 2.3893 4.2863 0.0058 C.2 1 noname -0.0619 16 C13 3.1233 3.0963 -1.9811 C.2 1 noname -0.0619 17 C14 3.1712 4.2334 -1.1590 C.2 1 noname -0.0850 18 H1 -6.2474 0.4030 2.5337 H 1 noname 0.0535 19 H2 -5.0184 1.6080 2.9657 H 1 noname 0.0535 20 H3 -5.6554 1.5330 1.3007 H 1 noname 0.0535 21 H4 -2.4954 -1.6328 1.1517 H 1 noname 0.0673 22 H5 -3.3974 2.4811 1.3727 H 1 noname 0.0650 23 H6 -1.2135 3.0231 0.4997 H 1 noname 0.0644 24 H7 1.9113 -0.6467 -0.6221 H 1 noname 0.1019 25 H8 1.0103 3.2553 1.2028 H 1 noname 0.0642 26 H9 2.2613 1.2023 -2.2530 H 1 noname 0.0642 27 H10 2.4292 5.1083 0.6089 H 1 noname 0.0623 28 H11 3.6932 3.0533 -2.8270 H 1 noname 0.0623 29 H12 3.7762 5.0174 -1.4050 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 21 1 10 5 7 2 11 5 22 1 12 6 8 1 13 6 9 2 14 7 9 1 15 7 23 1 16 8 10 2 17 9 11 1 18 10 11 1 19 10 24 1 20 11 12 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 25 1 25 14 16 2 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1