@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446458 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 12.0665 -8.2357 -0.4322 O.3 1 noname -0.2742 2 C1 12.4684 -8.5547 0.8357 C.2 1 noname -0.0029 3 C2 12.8214 -8.5807 -1.5972 C.3 1 noname 0.0424 4 C3 11.6194 -8.1987 1.9087 C.2 1 noname -0.0039 5 C4 13.6904 -9.2057 1.1127 C.2 1 noname -0.0331 6 N1 10.4394 -7.5617 1.7097 N.3 1 noname 0.0101 7 C5 12.0084 -8.4696 3.2347 C.2 1 noname -0.0495 8 C6 14.0663 -9.4886 2.4368 C.2 1 noname -0.0741 9 C7 9.3744 -8.0916 1.0588 C.2 1 noname 0.0268 10 C8 13.2263 -9.1166 3.4977 C.2 1 noname -0.0737 11 N2 9.3964 -9.3545 0.5348 N.2 1 noname -0.2872 12 C9 8.2074 -7.3116 0.9318 C.2 1 noname -0.0213 13 C10 8.3493 -9.9255 -0.1210 C.2 1 noname 0.0020 14 C11 7.1174 -7.8805 0.2589 C.2 1 noname 0.0285 15 C12 7.1803 -9.1664 -0.2610 C.2 1 noname -0.0586 16 N3 5.9024 -7.3765 -0.0080 N.3 1 noname -0.0276 17 C13 5.9573 -9.4334 -0.8570 C.2 1 noname -0.0218 18 C14 5.1734 -8.2894 -0.6819 C.2 1 noname -0.0901 19 C15 3.8533 -8.0954 -1.1189 C.2 1 noname 0.0181 20 C16 3.0303 -8.9794 -1.8058 C.2 1 noname 0.0331 21 C17 3.0753 -6.9594 -0.9528 C.2 1 noname -0.0686 22 N4 1.8433 -8.3893 -2.0238 N.2 1 noname -0.2937 23 N5 1.8783 -7.1964 -1.5158 N.3 1 noname -0.0269 24 C18 0.7893 -6.2904 -1.5637 C.3 1 noname -0.0377 25 H1 12.2844 -8.2317 -2.4791 H 1 noname 0.0535 26 H2 13.8014 -8.1037 -1.5681 H 1 noname 0.0535 27 H3 12.9404 -9.6636 -1.6621 H 1 noname 0.0535 28 H4 14.3143 -9.4736 0.3518 H 1 noname 0.0650 29 H5 10.3373 -6.6786 2.0968 H 1 noname 0.1358 30 H6 11.4023 -8.2016 4.0107 H 1 noname 0.0640 31 H7 14.9502 -9.9595 2.6268 H 1 noname 0.0623 32 H8 13.5002 -9.3175 4.4608 H 1 noname 0.0623 33 H9 8.1543 -6.3666 1.3139 H 1 noname 0.0676 34 H10 8.4173 -10.8724 -0.4940 H 1 noname 0.0847 35 H11 5.5963 -6.4915 0.2450 H 1 noname 0.1528 36 H12 5.6863 -10.2963 -1.3299 H 1 noname 0.0650 37 H13 3.2803 -9.9243 -2.0988 H 1 noname 0.0863 38 H14 3.3583 -6.0974 -0.4858 H 1 noname 0.0816 39 H15 0.5313 -6.0923 -2.6046 H 1 noname 0.0453 40 H16 -0.0706 -6.7353 -1.0617 H 1 noname 0.0453 41 H17 1.0383 -5.3473 -1.0737 H 1 noname 0.0453 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 25 1 6 3 26 1 7 3 27 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 28 1 12 6 9 1 13 6 29 1 14 7 10 2 15 7 30 1 16 8 10 1 17 8 31 1 18 9 11 2 19 9 12 1 20 10 32 1 21 11 13 1 22 12 14 2 23 12 33 1 24 13 15 2 25 13 34 1 26 14 16 1 27 14 15 1 28 15 17 1 29 16 18 1 30 16 35 1 31 17 18 2 32 17 36 1 33 18 19 1 34 19 20 1 35 19 21 2 36 20 22 2 37 20 37 1 38 21 23 1 39 21 38 1 40 22 23 1 41 23 24 1 42 24 39 1 43 24 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1