@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447866 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 16.8792 4.4179 1.2113 O.2 1 noname -0.2824 2 C1 16.4032 5.3380 0.5114 C.2 1 noname 0.0667 3 N1 16.3441 6.6100 0.9014 N.3 1 noname 0.0817 4 C2 15.9061 5.2390 -0.7965 C.2 1 noname 0.0218 5 C3 15.8230 7.3471 -0.0815 C.2 1 noname 0.0739 6 N2 15.9111 4.1450 -1.6035 N.3 1 noname -0.0066 7 C4 15.4840 6.5211 -1.1655 C.2 1 noname 0.0619 8 O2 15.6320 8.5792 0.0184 O.2 1 noname -0.2850 9 C5 16.2801 2.8950 -1.2435 C.2 1 noname -0.0227 10 C6 14.8560 6.9581 -2.3665 C.2 1 noname -0.0147 11 C7 17.6391 2.5420 -1.1294 C.2 1 noname -0.0299 12 C8 15.2870 1.9240 -1.0184 C.2 1 noname -0.0701 13 C9 14.1039 6.2562 -3.3215 C.2 1 noname -0.0236 14 C10 14.8709 8.2783 -2.8355 C.2 1 noname -0.0808 15 C11 18.0100 1.2300 -0.7654 C.2 1 noname -0.0024 16 C12 15.6490 0.6170 -0.6554 C.2 1 noname -0.0537 17 C13 13.7628 7.1592 -4.3315 C.2 1 noname -0.0830 18 C14 13.6068 4.9382 -3.3784 C.2 1 noname -0.0371 19 N3 14.2369 8.3673 -4.0145 N.3 1 noname -0.0528 20 O3 19.3021 0.8140 -0.6303 O.3 1 noname -0.2736 21 C15 17.0059 0.2740 -0.5274 C.2 1 noname -0.0536 22 C16 13.0038 6.7773 -5.4495 C.2 1 noname -0.0434 23 C17 12.8437 4.5352 -4.4925 C.2 1 noname -0.0536 24 C18 20.4191 1.6771 -0.8673 C.3 1 noname 0.0663 25 C19 12.5527 5.4472 -5.5265 C.2 1 noname -0.0511 26 C20 21.7141 0.8881 -0.6493 C.3 1 noname 0.0255 27 N4 21.7630 0.4051 0.6837 N.3 1 noname -0.0979 28 C21 22.7760 -0.3578 1.1448 C.2 1 noname 0.0571 29 N5 23.8160 -0.7088 0.3458 N.2 1 noname -0.2482 30 C22 22.7720 -0.8198 2.4729 C.2 1 noname 0.0186 31 C23 24.8440 -1.4838 0.7718 C.2 1 noname 0.0259 32 N6 23.8000 -1.5957 2.9010 N.2 1 noname -0.2403 33 C24 24.8350 -1.9447 2.0969 C.2 1 noname -0.0058 34 H1 16.6391 6.9481 1.7605 H 1 noname 0.1407 35 H2 15.6070 4.2630 -2.5135 H 1 noname 0.1343 36 H3 18.3551 3.2451 -1.3094 H 1 noname 0.0666 37 H4 14.2999 2.1680 -1.1134 H 1 noname 0.0639 38 H5 15.3299 9.0663 -2.3744 H 1 noname 0.0795 39 H6 14.9279 -0.0839 -0.4883 H 1 noname 0.0624 40 H7 13.7568 4.2802 -2.6174 H 1 noname 0.0629 41 H8 14.1269 9.1754 -4.5394 H 1 noname 0.1522 42 H9 17.2629 -0.6769 -0.2623 H 1 noname 0.0650 43 H10 12.7747 7.4503 -6.1805 H 1 noname 0.0642 44 H11 12.4897 3.5802 -4.5444 H 1 noname 0.0622 45 H12 20.3980 2.0411 -1.8963 H 1 noname 0.0585 46 H13 20.3940 2.5262 -0.1802 H 1 noname 0.0585 47 H14 11.9956 5.1463 -6.3274 H 1 noname 0.0623 48 H15 21.7400 0.0491 -1.3483 H 1 noname 0.0456 49 H16 22.5691 1.5391 -0.8382 H 1 noname 0.0456 50 H17 21.0289 0.6192 1.2808 H 1 noname 0.1297 51 H18 22.0109 -0.5787 3.1080 H 1 noname 0.0873 52 H19 25.6070 -1.7267 0.1389 H 1 noname 0.0856 53 H20 25.5910 -2.5327 2.4480 H 1 noname 0.0855 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 35 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 36 1 19 12 16 2 20 12 37 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 38 1 25 15 20 1 26 15 21 2 27 16 21 1 28 16 39 1 29 17 22 1 30 17 19 1 31 18 23 2 32 18 40 1 33 19 41 1 34 20 24 1 35 21 42 1 36 22 25 2 37 22 43 1 38 23 25 1 39 23 44 1 40 24 26 1 41 24 45 1 42 24 46 1 43 25 47 1 44 26 27 1 45 26 48 1 46 26 49 1 47 27 28 1 48 27 50 1 49 28 29 2 50 28 30 1 51 29 31 1 52 30 32 2 53 30 51 1 54 31 33 2 55 31 52 1 56 32 33 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1