@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3801 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.7723 0.7791 1.9920 O.2 1 noname -0.2961 2 C1 3.4493 1.4802 1.2101 C.2 1 noname 0.0111 3 N1 4.7542 1.5502 1.5271 N.3 1 noname -0.0870 4 C2 2.8712 2.2022 0.1261 C.2 1 noname -0.0103 5 C3 1.5072 2.0623 -0.2908 C.2 1 noname 0.0160 6 C4 3.6762 3.1892 -0.4968 C.2 1 noname -0.0199 7 N2 0.6721 1.0213 0.0782 N.3 1 noname -0.0171 8 C5 0.9981 2.9893 -1.2337 C.2 1 noname -0.0413 9 C6 3.1511 4.0713 -1.4498 C.2 1 noname -0.0713 10 C7 -0.6628 1.0293 0.3082 C.2 1 noname -0.0472 11 C8 1.0321 -0.2816 0.1842 C.2 1 noname -0.0320 12 C9 1.8021 3.9844 -1.8047 C.2 1 noname -0.0455 13 C10 -1.0649 -0.2826 0.5533 C.2 1 noname 0.0113 14 C11 -1.6059 2.0754 0.3843 C.2 1 noname -0.0304 15 N3 -0.0039 -1.0896 0.4692 N.2 1 noname -0.2287 16 C12 -2.3989 -0.6085 0.8413 C.2 1 noname -0.0105 17 C13 -2.9499 1.7674 0.6713 C.2 1 noname -0.0469 18 C14 -3.3460 0.4325 0.8954 C.2 1 noname -0.0439 19 H1 5.0842 1.0553 2.2921 H 1 noname 0.1274 20 H2 5.3632 2.0843 0.9961 H 1 noname 0.1274 21 H3 4.6561 3.3073 -0.2347 H 1 noname 0.0631 22 H4 0.0390 2.9073 -1.5697 H 1 noname 0.0642 23 H5 3.7471 4.7843 -1.8727 H 1 noname 0.0622 24 H6 1.9791 -0.6326 0.0302 H 1 noname 0.1019 25 H7 1.4120 4.6244 -2.4966 H 1 noname 0.0623 26 H8 -1.3259 3.0464 0.2473 H 1 noname 0.0643 27 H9 -2.6739 -1.5755 1.0124 H 1 noname 0.0645 28 H10 -3.6420 2.5155 0.7254 H 1 noname 0.0623 29 H11 -4.3220 0.2195 1.1054 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 19 1 5 3 20 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 21 1 12 7 10 1 13 7 11 1 14 8 12 2 15 8 22 1 16 9 12 1 17 9 23 1 18 10 13 2 19 10 14 1 20 11 15 2 21 11 24 1 22 12 25 1 23 13 16 1 24 13 15 1 25 14 17 2 26 14 26 1 27 16 18 2 28 16 27 1 29 17 18 1 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1