@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445928 38 40 1 SMALL USER_CHARGES @ATOM 1 O1 10.9032 -3.8843 0.5173 O.2 1 noname -0.2828 2 C1 10.2382 -4.9403 0.6123 C.2 1 noname 0.0745 3 N1 10.8341 -6.1701 0.7443 N.3 1 noname 0.0698 4 C2 8.8312 -4.8762 0.5924 C.2 1 noname 0.0714 5 N2 10.1181 -7.2360 0.8404 N.2 1 noname -0.2565 6 C3 12.2560 -6.3281 0.7644 C.3 1 noname 0.0537 7 C4 8.0632 -6.0481 0.7034 C.2 1 noname 0.0092 8 C5 8.8021 -7.2590 0.8294 C.2 1 noname 0.0398 9 C6 12.7370 -6.7861 2.0843 C.2 1 noname -0.0477 10 N3 6.6813 -6.0961 0.6954 N.3 1 noname 0.0492 11 C7 12.5879 -5.9571 3.2153 C.2 1 noname -0.0525 12 C8 13.3509 -8.0460 2.2334 C.2 1 noname -0.0525 13 N4 6.0462 -7.2270 0.7945 N.2 1 noname -0.2142 14 C9 5.7413 -5.1221 0.5985 C.2 1 noname 0.0227 15 C10 13.0439 -6.3810 4.4743 C.2 1 noname -0.0593 16 C11 13.8078 -8.4719 3.4924 C.2 1 noname -0.0593 17 N5 4.7653 -7.0769 0.7685 N.2 1 noname -0.1375 18 C12 4.5053 -5.7710 0.6465 C.2 1 noname 0.0846 19 C13 5.9592 -3.6701 0.4715 C.3 1 noname 0.0375 20 C14 13.6548 -7.6389 4.6134 C.2 1 noname -0.0613 21 C15 3.1933 -5.2620 0.5866 C.2 1 noname 0.1454 22 O2 2.9572 -4.0399 0.4716 O.2 1 noname -0.2825 23 C16 2.0433 -6.1729 0.6576 C.3 1 noname 0.0008 24 H1 8.4002 -3.9632 0.4964 H 1 noname 0.0696 25 H2 12.7650 -5.3911 0.5254 H 1 noname 0.0507 26 H3 12.5260 -7.0480 -0.0104 H 1 noname 0.0507 27 H4 8.3241 -8.1559 0.9135 H 1 noname 0.0874 28 H5 12.1459 -5.0411 3.1214 H 1 noname 0.0626 29 H6 13.4649 -8.6589 1.4244 H 1 noname 0.0626 30 H7 12.9328 -5.7750 5.2883 H 1 noname 0.0622 31 H8 14.2498 -9.3858 3.5924 H 1 noname 0.0622 32 H9 5.0272 -3.1150 0.4206 H 1 noname 0.0294 33 H10 6.5151 -3.3111 1.3375 H 1 noname 0.0294 34 H11 6.5202 -3.4671 -0.4403 H 1 noname 0.0294 35 H12 13.9857 -7.9468 5.5274 H 1 noname 0.0622 36 H13 1.1133 -5.6058 0.5936 H 1 noname 0.0314 37 H14 2.0842 -6.8828 -0.1692 H 1 noname 0.0314 38 H15 2.0622 -6.7168 1.6026 H 1 noname 0.0314 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 24 1 8 5 8 2 9 6 9 1 10 6 25 1 11 6 26 1 12 7 10 1 13 7 8 1 14 8 27 1 15 9 11 2 16 9 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 28 1 21 12 16 2 22 12 29 1 23 13 17 2 24 14 18 2 25 14 19 1 26 15 20 2 27 15 30 1 28 16 20 1 29 16 31 1 30 17 18 1 31 18 21 1 32 19 32 1 33 19 33 1 34 19 34 1 35 20 35 1 36 21 22 2 37 21 23 1 38 23 36 1 39 23 37 1 40 23 38 1 @SUBSTRUCTURE 1 noname 1