@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439334 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 8.1758 -8.9695 2.8079 O.3 1 noname -0.2589 2 C1 9.3538 -8.5204 2.2829 C.2 1 noname 0.0607 3 C2 7.3497 -8.0464 3.5310 C.3 1 noname 0.0774 4 C3 9.5938 -7.1353 2.1569 C.2 1 noname 0.0459 5 C4 10.3188 -9.4424 1.8469 C.2 1 noname 0.0383 6 C5 7.3157 -6.6953 2.7950 C.3 1 noname 0.0774 7 O2 8.6547 -6.2343 2.5720 O.3 1 noname -0.2614 8 C6 10.8088 -6.6773 1.6200 C.2 1 noname 0.0269 9 C7 11.5318 -8.9874 1.3000 C.2 1 noname 0.0466 10 C8 11.7878 -7.5963 1.1840 C.2 1 noname -0.0124 11 N1 12.4508 -9.8894 0.8840 N.2 1 noname -0.2517 12 C9 13.0267 -7.2132 0.6260 C.2 1 noname 0.0376 13 C10 13.6287 -9.5003 0.3490 C.2 1 noname 0.0409 14 N2 13.8947 -8.1802 0.2280 N.2 1 noname -0.2420 15 N3 13.3347 -5.8931 0.4771 N.3 1 noname 0.0043 16 C11 14.4767 -5.3780 -0.0488 C.2 1 noname -0.0271 17 C12 15.7617 -5.8720 0.2632 C.2 1 noname -0.0443 18 C13 14.3617 -4.2670 -0.9018 C.2 1 noname -0.0568 19 C14 16.9337 -5.3020 -0.2897 C.2 1 noname -0.0420 20 C15 15.5076 -3.6779 -1.4567 C.2 1 noname -0.0586 21 C16 18.2257 -5.8299 0.0162 C.2 1 noname -0.0408 22 C17 16.7786 -4.1929 -1.1557 C.2 1 noname -0.0691 23 C18 19.3597 -4.9869 0.1173 C.2 1 noname -0.0474 24 C19 18.4177 -7.2179 0.2243 C.2 1 noname -0.0474 25 C20 20.6307 -5.5069 0.4143 C.2 1 noname -0.0575 26 C21 19.6877 -7.7419 0.5223 C.2 1 noname -0.0575 27 C22 20.7957 -6.8859 0.6164 C.2 1 noname -0.0604 28 H1 6.3397 -8.4484 3.6180 H 1 noname 0.0596 29 H2 7.7617 -7.8974 4.5310 H 1 noname 0.0596 30 H3 10.1387 -10.4434 1.9300 H 1 noname 0.0674 31 H4 6.7706 -5.9622 3.3891 H 1 noname 0.0596 32 H5 6.8116 -6.8242 1.8360 H 1 noname 0.0596 33 H6 10.9687 -5.6712 1.5450 H 1 noname 0.0659 34 H7 14.3097 -10.1933 0.0391 H 1 noname 0.1062 35 H8 12.6516 -5.2541 0.7281 H 1 noname 0.1357 36 H9 15.8376 -6.6530 0.9162 H 1 noname 0.0645 37 H10 13.4416 -3.8859 -1.1257 H 1 noname 0.0639 38 H11 15.4166 -2.8768 -2.0817 H 1 noname 0.0623 39 H12 17.5936 -3.7538 -1.5857 H 1 noname 0.0629 40 H13 19.2687 -3.9778 -0.0136 H 1 noname 0.0629 41 H14 17.6326 -7.8669 0.1503 H 1 noname 0.0629 42 H15 21.4347 -4.8818 0.4853 H 1 noname 0.0622 43 H16 19.8046 -8.7449 0.6674 H 1 noname 0.0622 44 H17 21.7176 -7.2648 0.8324 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 28 1 7 3 29 1 8 4 7 1 9 4 8 2 10 5 9 1 11 5 30 1 12 6 7 1 13 6 31 1 14 6 32 1 15 8 10 1 16 8 33 1 17 9 11 2 18 9 10 1 19 10 12 2 20 11 13 1 21 12 14 1 22 12 15 1 23 13 14 2 24 13 34 1 25 15 16 1 26 15 35 1 27 16 17 2 28 16 18 1 29 17 19 1 30 17 36 1 31 18 20 2 32 18 37 1 33 19 21 1 34 19 22 2 35 20 22 1 36 20 38 1 37 21 23 2 38 21 24 1 39 22 39 1 40 23 25 1 41 23 40 1 42 24 26 2 43 24 41 1 44 25 27 2 45 25 42 1 46 26 27 1 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1