@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440360 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 56.1709 -13.0924 1.2168 O.2 1 noname -0.2533 2 C1 55.2319 -12.3304 0.8949 C.2 1 noname 0.1241 3 N1 55.3908 -10.9883 0.7649 N.3 1 noname -0.1301 4 N2 53.9798 -12.7993 0.6629 N.3 1 noname -0.1121 5 C2 56.5078 -10.2232 0.9389 C.2 1 noname -0.0355 6 C3 53.5357 -14.0863 0.7309 C.2 1 noname -0.0192 7 C4 56.3387 -8.8401 0.7360 C.2 1 noname -0.0287 8 C5 57.7908 -10.6922 1.2990 C.2 1 noname -0.0287 9 N3 52.2617 -14.4933 0.4970 N.3 1 noname 0.0058 10 C6 54.2677 -15.2343 1.0110 C.2 1 noname 0.0291 11 C7 57.4137 -7.9481 0.8880 C.2 1 noname -0.0302 12 C8 58.8647 -9.7991 1.4500 C.2 1 noname -0.0302 13 N4 52.1926 -15.7903 0.5950 N.2 1 noname -0.3044 14 C9 51.1636 -13.7292 0.1930 C.2 1 noname -0.0222 15 C10 53.3917 -16.3013 0.9131 C.2 1 noname 0.0308 16 C11 58.6987 -8.4110 1.2490 C.2 1 noname -0.0094 17 C12 50.1525 -14.2622 -0.6368 C.2 1 noname -0.0466 18 C13 50.9796 -12.4272 0.7111 C.2 1 noname -0.0466 19 C14 53.7106 -17.7333 1.1211 C.3 1 noname 0.0585 20 N5 59.7677 -7.5660 1.4051 N.3 1 noname 0.0753 21 C15 49.0085 -13.5131 -0.9598 C.2 1 noname -0.0625 22 C16 49.8375 -11.6741 0.3891 C.2 1 noname -0.0625 23 C17 54.2456 -17.9582 2.5511 C.3 1 noname -0.0545 24 C18 52.4516 -18.6062 0.9331 C.3 1 noname -0.0545 25 C19 54.7766 -18.1982 0.1071 C.3 1 noname -0.0545 26 N6 60.9676 -7.9269 1.7332 N.2 1 noname -0.1549 27 C20 59.8156 -6.2319 1.2622 C.2 1 noname 0.0541 28 C21 48.8444 -12.2121 -0.4517 C.2 1 noname -0.0776 29 N7 61.7376 -6.8869 1.7952 N.2 1 noname -0.0810 30 N8 61.0626 -5.8228 1.5112 N.2 1 noname -0.1143 31 C22 47.6413 -11.4390 -0.7997 C.3 1 noname -0.0059 32 H1 54.5917 -10.5012 0.5150 H 1 noname 0.1385 33 H2 53.3208 -12.1353 0.4169 H 1 noname 0.1398 34 H3 55.4227 -8.4721 0.4750 H 1 noname 0.0640 35 H4 57.9628 -11.6832 1.4551 H 1 noname 0.0640 36 H5 55.2617 -15.2953 1.2320 H 1 noname 0.0674 37 H6 57.2477 -6.9540 0.7330 H 1 noname 0.0643 38 H7 59.7787 -10.1701 1.7111 H 1 noname 0.0643 39 H8 50.2515 -15.2042 -1.0178 H 1 noname 0.0643 40 H9 51.6676 -12.0231 1.3452 H 1 noname 0.0643 41 H10 48.2944 -13.9191 -1.5657 H 1 noname 0.0626 42 H11 49.7285 -10.7351 0.7742 H 1 noname 0.0626 43 H12 53.5035 -17.6372 3.2842 H 1 noname 0.0240 44 H13 55.1665 -17.3951 2.7062 H 1 noname 0.0240 45 H14 54.4545 -19.0182 2.7032 H 1 noname 0.0240 46 H15 52.0615 -18.4912 -0.0788 H 1 noname 0.0240 47 H16 51.6805 -18.3122 1.6472 H 1 noname 0.0240 48 H17 52.7005 -19.6552 1.0972 H 1 noname 0.0240 49 H18 54.9885 -19.2572 0.2572 H 1 noname 0.0240 50 H19 54.4135 -18.0532 -0.9118 H 1 noname 0.0240 51 H20 55.7005 -17.6342 0.2412 H 1 noname 0.0240 52 H21 59.0406 -5.6188 1.0072 H 1 noname 0.1056 53 H22 47.6573 -10.4539 -0.3306 H 1 noname 0.0279 54 H23 47.5893 -11.3109 -1.8817 H 1 noname 0.0279 55 H24 46.7533 -11.9740 -0.4597 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 34 1 14 8 12 2 15 8 35 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 36 1 20 11 16 2 21 11 37 1 22 12 16 1 23 12 38 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 39 1 31 18 22 2 32 18 40 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 41 1 40 22 28 1 41 22 42 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 46 1 46 24 47 1 47 24 48 1 48 25 49 1 49 25 50 1 50 25 51 1 51 26 29 2 52 27 30 2 53 27 52 1 54 28 31 1 55 29 30 1 56 31 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1