@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443185 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 18.7789 -14.4652 1.5112 S.3 1 noname -0.1496 2 C1 18.3199 -12.7912 1.4152 C.2 1 noname 0.1124 3 C2 20.3428 -13.9572 0.9822 C.2 1 noname 0.0479 4 N1 19.2838 -11.9422 1.0183 N.2 1 noname -0.1904 5 N2 17.0918 -12.3152 1.7053 N.3 1 noname -0.0921 6 C3 20.4308 -12.5842 0.7703 C.2 1 noname 0.0392 7 C4 21.4527 -14.7891 0.7673 C.2 1 noname 0.0069 8 C5 16.0408 -13.0591 2.1113 C.2 1 noname 0.1408 9 C6 21.6327 -12.0051 0.3383 C.2 1 noname -0.0030 10 C7 22.6826 -14.2361 0.3284 C.2 1 noname -0.0227 11 O1 16.0978 -14.2990 2.2734 O.2 1 noname -0.2727 12 C8 14.7708 -12.3831 2.3743 C.3 1 noname 0.0406 13 C9 22.7496 -12.8341 0.1204 C.2 1 noname -0.0236 14 C10 23.8145 -15.0660 0.1004 C.2 1 noname 0.0114 15 C11 13.4638 -12.8770 1.7374 C.3 1 noname -0.0043 16 C12 14.0928 -11.5571 1.2784 C.3 1 noname -0.0339 17 C13 23.9265 -16.4439 0.2705 C.2 1 noname 0.0288 18 C14 25.0794 -14.6980 -0.3494 C.2 1 noname -0.0699 19 C15 12.2148 -12.9110 2.5074 C.2 1 noname -0.0644 20 N3 25.1664 -16.8418 -0.0583 N.2 1 noname -0.2953 21 N4 25.8424 -15.8009 -0.4254 N.3 1 noname -0.0250 22 C16 11.0688 -12.2510 2.0275 C.2 1 noname -0.0465 23 C17 12.1527 -13.6129 3.7254 C.2 1 noname -0.0465 24 C18 27.1953 -15.8518 -0.8433 C.3 1 noname -0.0382 25 C19 9.8727 -12.2869 2.7645 C.2 1 noname -0.0294 26 C20 10.9547 -13.6489 4.4594 C.2 1 noname -0.0294 27 C21 9.8047 -12.9849 3.9845 C.2 1 noname -0.0002 28 O2 8.6067 -12.9738 4.6406 O.3 1 noname -0.2774 29 C22 8.4056 -13.6438 5.8876 C.3 1 noname 0.0423 30 H1 16.9518 -11.3611 1.6103 H 1 noname 0.1394 31 H2 21.3506 -15.7910 0.9324 H 1 noname 0.0644 32 H3 21.6956 -10.9991 0.1834 H 1 noname 0.0646 33 H4 14.7878 -11.9921 3.3914 H 1 noname 0.0404 34 H5 23.6155 -12.3961 -0.1944 H 1 noname 0.0629 35 H6 13.4817 -13.7379 1.0675 H 1 noname 0.0360 36 H7 13.6278 -10.6040 1.5315 H 1 noname 0.0281 37 H8 14.5297 -11.4870 0.2815 H 1 noname 0.0281 38 H9 23.1874 -17.0678 0.5945 H 1 noname 0.0863 39 H10 25.3844 -13.7530 -0.5863 H 1 noname 0.0815 40 H11 11.1037 -11.7419 1.1436 H 1 noname 0.0626 41 H12 12.9786 -14.0979 4.0785 H 1 noname 0.0626 42 H13 27.5632 -14.8588 -1.1112 H 1 noname 0.0453 43 H14 27.8072 -16.2507 -0.0343 H 1 noname 0.0453 44 H15 27.2792 -16.5067 -1.7112 H 1 noname 0.0453 45 H16 9.0467 -11.8039 2.4095 H 1 noname 0.0650 46 H17 10.9256 -14.1608 5.3415 H 1 noname 0.0650 47 H18 7.3756 -13.4898 6.2076 H 1 noname 0.0535 48 H19 8.5836 -14.7147 5.7746 H 1 noname 0.0535 49 H20 9.0746 -13.2378 6.6476 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 30 1 10 6 9 1 11 7 10 2 12 7 31 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 32 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 33 1 22 13 34 1 23 14 17 1 24 14 18 2 25 15 19 1 26 15 16 1 27 15 35 1 28 16 36 1 29 16 37 1 30 17 20 2 31 17 38 1 32 18 21 1 33 18 39 1 34 19 22 2 35 19 23 1 36 20 21 1 37 21 24 1 38 22 25 1 39 22 40 1 40 23 26 2 41 23 41 1 42 24 42 1 43 24 43 1 44 24 44 1 45 25 27 2 46 25 45 1 47 26 27 1 48 26 46 1 49 27 28 1 50 28 29 1 51 29 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1