@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447082 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 3.9575 -10.0470 4.8385 O.2 1 noname -0.2904 2 C1 4.3055 -8.8479 4.9016 C.2 1 noname 0.0583 3 N1 4.5445 -8.1569 3.7585 N.3 1 noname 0.0400 4 C2 4.4584 -8.2139 6.1467 C.2 1 noname 0.0684 5 C3 4.9264 -6.8528 3.8066 C.2 1 noname -0.0081 6 C4 4.8564 -6.8648 6.1587 C.2 1 noname -0.0239 7 N2 5.0604 -6.2687 4.9797 N.2 1 noname -0.2268 8 C5 5.1944 -6.1027 2.5756 C.3 1 noname 0.0751 9 N3 5.0614 -6.1297 7.3058 N.3 1 noname -0.1067 10 C6 6.3374 -6.6707 1.8416 C.2 1 noname 0.1367 11 C7 5.4993 -4.7625 7.2558 C.3 1 noname 0.0281 12 C8 4.8933 -6.6257 8.6419 C.3 1 noname 0.0281 13 O2 6.0574 -7.3007 0.7976 O.2 1 noname -0.2721 14 N4 7.6345 -6.5036 2.2606 N.3 1 noname -0.1285 15 C9 6.8373 -4.6345 8.0009 C.3 1 noname 0.0599 16 C10 6.2273 -6.5036 9.3960 C.3 1 noname 0.0599 17 C11 8.7655 -6.9766 1.6706 C.2 1 noname -0.0072 18 C12 7.9674 -5.7386 3.4197 C.3 1 noname 0.0150 19 O3 6.6973 -5.1595 9.3201 O.3 1 noname -0.3786 20 C13 9.9035 -6.5526 2.3657 C.2 1 noname -0.0019 21 C14 8.9094 -7.7777 0.5216 C.2 1 noname -0.0251 22 C15 9.5015 -5.7425 3.5138 C.3 1 noname -0.0119 23 C16 11.2195 -6.8816 1.9468 C.2 1 noname -0.0171 24 C17 10.1945 -8.1356 0.0866 C.2 1 noname -0.0449 25 C18 12.3775 -6.4225 2.6478 C.2 1 noname 0.0154 26 C19 11.3295 -7.6936 0.7897 C.2 1 noname -0.0337 27 N5 12.2674 -6.0145 3.9430 N.2 1 noname -0.2470 28 C20 13.6635 -6.3544 2.0608 C.2 1 noname -0.0186 29 C21 13.2954 -5.5574 4.7000 C.2 1 noname -0.0015 30 C22 14.7545 -5.8864 2.8109 C.2 1 noname -0.0397 31 C23 14.5774 -5.4833 4.1410 C.2 1 noname -0.0320 32 H1 4.4434 -8.5988 2.9015 H 1 noname 0.1386 33 H2 4.2834 -8.7388 7.0008 H 1 noname 0.0708 34 H3 4.3013 -6.1476 1.9506 H 1 noname 0.0438 35 H4 5.3954 -5.0556 2.8036 H 1 noname 0.0438 36 H5 5.6363 -4.3845 6.2428 H 1 noname 0.0459 37 H6 4.7583 -4.1345 7.7539 H 1 noname 0.0459 38 H7 4.1472 -6.0146 9.1520 H 1 noname 0.0459 39 H8 4.5682 -7.6607 8.6959 H 1 noname 0.0459 40 H9 7.1253 -3.5844 8.0570 H 1 noname 0.0580 41 H10 7.6074 -5.1895 7.4639 H 1 noname 0.0580 42 H11 6.9613 -7.1746 8.9480 H 1 noname 0.0580 43 H12 6.0823 -6.7786 10.4411 H 1 noname 0.0580 44 H13 7.5534 -6.1955 4.3198 H 1 noname 0.0443 45 H14 7.6084 -4.7125 3.3248 H 1 noname 0.0443 46 H15 8.0984 -8.1036 -0.0002 H 1 noname 0.0639 47 H16 9.8964 -4.7284 3.4318 H 1 noname 0.0330 48 H17 9.8184 -6.2055 4.4499 H 1 noname 0.0330 49 H18 10.3064 -8.7186 -0.7432 H 1 noname 0.0623 50 H19 12.2435 -7.9845 0.4438 H 1 noname 0.0629 51 H20 13.8175 -6.6284 1.0908 H 1 noname 0.0645 52 H21 13.1353 -5.2683 5.6651 H 1 noname 0.0839 53 H22 15.6805 -5.8363 2.3839 H 1 noname 0.0623 54 H23 15.3654 -5.1402 4.6911 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 34 1 14 8 35 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 36 1 21 11 37 1 22 12 16 1 23 12 38 1 24 12 39 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 40 1 29 15 41 1 30 16 19 1 31 16 42 1 32 16 43 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 44 1 37 18 45 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 46 1 42 22 47 1 43 22 48 1 44 23 25 1 45 23 26 2 46 24 26 1 47 24 49 1 48 25 27 2 49 25 28 1 50 26 50 1 51 27 29 1 52 28 30 2 53 28 51 1 54 29 31 2 55 29 52 1 56 30 31 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1