@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444258 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 8.0730 -9.8022 2.9882 O.2 1 noname -0.2922 2 C1 7.9989 -11.0071 2.6533 C.2 1 noname 0.0221 3 N1 8.9749 -11.8391 3.0913 N.3 1 noname -0.0746 4 C2 6.9329 -11.4771 1.8433 C.2 1 noname 0.0004 5 C3 10.0589 -11.4020 3.8963 C.3 1 noname 0.0030 6 C4 5.8958 -10.6460 1.3544 C.2 1 noname 0.0739 7 C5 6.8539 -12.8360 1.4733 C.2 1 noname 0.0458 8 C6 10.9828 -12.5900 4.1963 C.3 1 noname -0.0404 9 N2 4.9168 -11.1720 0.5794 N.2 1 noname -0.2378 10 N3 5.8458 -9.3180 1.6254 N.3 1 noname -0.0935 11 N4 5.8458 -13.2980 0.6994 N.2 1 noname -0.2610 12 C7 12.1708 -12.1409 5.0594 C.3 1 noname -0.0549 13 C8 4.8728 -12.4799 0.2464 C.2 1 noname 0.0927 14 C9 4.8278 -8.4419 1.1565 C.3 1 noname 0.0129 15 C10 13.1027 -13.3239 5.3484 C.3 1 noname -0.0653 16 N5 3.8857 -12.9789 -0.5214 N.3 1 noname -0.0674 17 C11 5.2697 -6.9949 1.4365 C.3 1 noname -0.0349 18 C12 3.4827 -8.7139 1.8615 C.3 1 noname -0.0349 19 C13 2.8327 -12.1749 -1.0274 C.3 1 noname 0.0029 20 C14 4.2027 -6.0008 0.9526 C.3 1 noname -0.0255 21 C15 2.4117 -7.7228 1.3796 C.3 1 noname -0.0255 22 C16 1.8776 -13.0368 -1.8644 C.3 1 noname -0.0404 23 C17 2.8596 -6.2778 1.6456 C.3 1 noname 0.0542 24 C18 0.7346 -12.1768 -2.4243 C.3 1 noname -0.0549 25 O2 1.8796 -5.3787 1.1457 O.3 1 noname -0.3930 26 C19 -0.2174 -13.0317 -3.2693 C.3 1 noname -0.0653 27 H1 8.9368 -12.7740 2.8433 H 1 noname 0.1313 28 H2 10.6228 -10.6310 3.3684 H 1 noname 0.0433 29 H3 9.6798 -10.9929 4.8354 H 1 noname 0.0433 30 H4 7.5618 -13.5020 1.7864 H 1 noname 0.0849 31 H5 10.4208 -13.3599 4.7274 H 1 noname 0.0279 32 H6 11.3548 -13.0029 3.2574 H 1 noname 0.0279 33 H7 6.5628 -8.9339 2.1534 H 1 noname 0.1299 34 H8 12.7297 -11.3669 4.5334 H 1 noname 0.0264 35 H9 11.8017 -11.7378 6.0034 H 1 noname 0.0264 36 H10 4.7057 -8.5639 0.0785 H 1 noname 0.0468 37 H11 13.9377 -12.9858 5.9625 H 1 noname 0.0230 38 H12 12.5567 -14.1028 5.8815 H 1 noname 0.0230 39 H13 13.4877 -13.7278 4.4115 H 1 noname 0.0230 40 H14 3.8997 -13.9248 -0.7344 H 1 noname 0.1312 41 H15 5.4277 -6.8598 2.5086 H 1 noname 0.0283 42 H16 6.2047 -6.7938 0.9126 H 1 noname 0.0283 43 H17 3.6087 -8.6128 2.9406 H 1 noname 0.0283 44 H18 3.1427 -9.7248 1.6396 H 1 noname 0.0283 45 H19 3.2437 -11.3818 -1.6543 H 1 noname 0.0433 46 H20 2.2796 -11.7278 -0.1983 H 1 noname 0.0433 47 H21 4.5247 -4.9848 1.1856 H 1 noname 0.0293 48 H22 4.0816 -6.0958 -0.1263 H 1 noname 0.0293 49 H23 1.4796 -7.9158 1.9106 H 1 noname 0.0293 50 H24 2.2466 -7.8618 0.3106 H 1 noname 0.0293 51 H25 1.4616 -13.8268 -1.2383 H 1 noname 0.0279 52 H26 2.4296 -13.4868 -2.6913 H 1 noname 0.0279 53 H27 2.9686 -6.1228 2.7207 H 1 noname 0.0600 54 H28 1.1486 -11.3827 -3.0473 H 1 noname 0.0264 55 H29 0.1786 -11.7297 -1.5993 H 1 noname 0.0264 56 H30 0.9925 -5.4837 1.5488 H 1 noname 0.2104 57 H31 -0.6464 -13.8227 -2.6542 H 1 noname 0.0230 58 H32 0.3265 -13.4756 -4.1032 H 1 noname 0.0230 59 H33 -1.0204 -12.4037 -3.6572 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 28 1 10 5 29 1 11 6 9 1 12 6 10 1 13 7 11 2 14 7 30 1 15 8 12 1 16 8 31 1 17 8 32 1 18 9 13 2 19 10 14 1 20 10 33 1 21 11 13 1 22 12 15 1 23 12 34 1 24 12 35 1 25 13 16 1 26 14 17 1 27 14 18 1 28 14 36 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 19 1 33 16 40 1 34 17 20 1 35 17 41 1 36 17 42 1 37 18 21 1 38 18 43 1 39 18 44 1 40 19 22 1 41 19 45 1 42 19 46 1 43 20 23 1 44 20 47 1 45 20 48 1 46 21 23 1 47 21 49 1 48 21 50 1 49 22 24 1 50 22 51 1 51 22 52 1 52 23 25 1 53 23 53 1 54 24 26 1 55 24 54 1 56 24 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 @SUBSTRUCTURE 1 noname 1