@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441155 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 78.6862 -11.3641 -0.5391 S.3 1 noname -0.2183 2 C1 78.4801 -12.8831 0.2758 C.2 1 noname 0.0930 3 C2 80.3772 -11.5381 -0.2240 C.2 1 noname 0.0048 4 N1 79.6101 -13.4421 0.7349 N.2 1 noname -0.2209 5 N2 77.2990 -13.5051 0.4729 N.3 1 noname 0.0579 6 C3 80.6922 -12.7021 0.4649 C.2 1 noname 0.0292 7 C4 76.0849 -13.0580 0.0739 C.2 1 noname 0.0542 8 C5 82.0442 -13.0991 0.8640 C.3 1 noname 0.0385 9 N3 75.9168 -11.8990 -0.6150 N.2 1 noname -0.2394 10 C6 74.9488 -13.8320 0.3830 C.2 1 noname 0.0383 11 C7 74.7098 -11.4429 -1.0319 C.2 1 noname 0.0022 12 O1 75.0507 -15.0060 1.0631 O.3 1 noname -0.2594 13 C8 73.6856 -13.3890 -0.0409 C.2 1 noname 0.0075 14 C9 73.5497 -12.1869 -0.7539 C.2 1 noname -0.0100 15 C10 75.2387 -14.9580 2.4812 C.3 1 noname 0.0786 16 S2 71.9645 -11.6868 -1.2558 S.3 1 noname -0.1111 17 C11 75.3376 -16.3310 3.0033 C.2 1 noname -0.0434 18 C12 72.1275 -10.1817 -2.2348 C.3 1 noname 0.0143 19 C13 76.5126 -16.7830 3.6384 C.2 1 noname -0.0497 20 C14 74.2455 -17.2130 2.8683 C.2 1 noname -0.0497 21 C15 70.7414 -9.7406 -2.7268 C.3 1 noname -0.0501 22 C16 76.5956 -18.0970 4.1304 C.2 1 noname -0.0585 23 C17 74.3275 -18.5280 3.3594 C.2 1 noname -0.0585 24 N4 70.8344 -8.6005 -3.5727 N.3 1 noname -0.0448 25 C18 75.5025 -18.9690 3.9905 C.2 1 noname -0.0611 26 C19 71.2643 -7.3754 -3.2186 C.2 1 noname -0.0488 27 C20 70.5023 -8.5415 -4.8697 C.2 1 noname -0.0715 28 N5 71.2193 -6.5344 -4.2656 N.2 1 noname -0.2423 29 C21 70.7472 -7.2464 -5.2997 C.2 1 noname 0.0081 30 H1 81.0722 -10.8500 -0.5140 H 1 noname 0.0759 31 H2 77.3219 -14.3511 0.9470 H 1 noname 0.1382 32 H3 82.2871 -14.0581 0.4081 H 1 noname 0.0296 33 H4 82.0841 -13.1970 1.9491 H 1 noname 0.0296 34 H5 82.7772 -12.3560 0.5461 H 1 noname 0.0296 35 H6 74.6527 -10.5648 -1.5449 H 1 noname 0.0851 36 H7 72.8586 -13.9459 0.1711 H 1 noname 0.0663 37 H8 74.3886 -14.4589 2.9512 H 1 noname 0.0623 38 H9 76.1457 -14.3949 2.7172 H 1 noname 0.0623 39 H10 72.5665 -9.3946 -1.6197 H 1 noname 0.0400 40 H11 72.7715 -10.3756 -3.0938 H 1 noname 0.0400 41 H12 77.3116 -16.1559 3.7414 H 1 noname 0.0626 42 H13 73.3904 -16.8989 2.4103 H 1 noname 0.0626 43 H14 70.2863 -10.5756 -3.2647 H 1 noname 0.0481 44 H15 70.1143 -9.5036 -1.8657 H 1 noname 0.0481 45 H16 77.4485 -18.4169 4.5885 H 1 noname 0.0622 46 H17 73.5344 -19.1609 3.2564 H 1 noname 0.0622 47 H18 75.5624 -19.9239 4.3476 H 1 noname 0.0622 48 H19 71.5823 -7.1184 -2.2835 H 1 noname 0.1015 49 H20 70.1383 -9.3065 -5.4387 H 1 noname 0.0808 50 H21 70.5932 -6.8933 -6.2447 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 30 1 7 4 6 1 8 5 7 1 9 5 31 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 32 1 14 8 33 1 15 8 34 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 35 1 21 12 15 1 22 13 14 1 23 13 36 1 24 14 16 1 25 15 17 1 26 15 37 1 27 15 38 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 1 32 18 39 1 33 18 40 1 34 19 22 1 35 19 41 1 36 20 23 2 37 20 42 1 38 21 24 1 39 21 43 1 40 21 44 1 41 22 25 2 42 22 45 1 43 23 25 1 44 23 46 1 45 24 26 1 46 24 27 1 47 25 47 1 48 26 28 2 49 26 48 1 50 27 29 2 51 27 49 1 52 28 29 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1