@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3697 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 -1.1273 1.9082 0.4334 N.2 1 noname -0.2034 2 C1 -2.2763 1.2453 0.1525 C.2 1 noname 0.0948 3 C2 0.0856 1.3153 0.2945 C.2 1 noname 0.0555 4 N2 -2.2113 -0.0375 -0.2764 N.2 1 noname -0.2177 5 N3 -3.4813 1.8314 0.2835 N.3 1 noname -0.0688 6 C3 1.2895 1.9833 0.5785 C.2 1 noname 0.0892 7 C4 0.1735 -0.0195 -0.1524 C.2 1 noname 0.0309 8 C5 -1.0294 -0.6825 -0.4333 C.2 1 noname 0.0554 9 C6 -3.6424 3.1694 0.7246 C.3 1 noname 0.0082 10 N4 2.4664 1.3254 0.4056 N.2 1 noname -0.2089 11 N5 1.2305 3.2734 1.0025 N.3 1 noname 0.0149 12 N6 1.3785 -0.6205 -0.3003 N.2 1 noname -0.2297 13 C7 -5.1374 3.5284 0.7296 C.3 1 noname 0.0309 14 C8 2.5264 0.0425 -0.0253 C.2 1 noname 0.0626 15 C9 2.2774 4.0784 1.3186 C.2 1 noname -0.0334 16 C10 -5.3485 4.9045 1.1947 C.2 1 noname -0.0709 17 C11 3.3923 3.6415 2.0666 C.2 1 noname -0.0629 18 C12 2.2084 5.4264 0.9207 C.2 1 noname -0.0663 19 N7 -5.0315 5.3865 2.4007 N.3 1 noname -0.0531 20 C13 -5.9115 5.9575 0.4847 C.2 1 noname 0.0034 21 C14 4.4363 4.5295 2.3926 C.2 1 noname -0.0604 22 C15 3.2443 6.3195 1.2407 C.2 1 noname -0.0649 23 C16 -5.3805 6.6805 2.4388 C.2 1 noname -0.0619 24 N8 -5.9235 7.0485 1.2658 N.2 1 noname -0.2466 25 C17 4.3562 5.8716 1.9727 C.2 1 noname -0.0875 26 C18 5.5892 4.0436 3.1667 C.3 1 noname -0.0016 27 H1 -4.2693 1.3124 0.0625 H 1 noname 0.1312 28 H2 -1.0184 -1.6494 -0.7593 H 1 noname 0.0864 29 H3 -3.2344 3.2715 1.7326 H 1 noname 0.0436 30 H4 -3.1094 3.8435 0.0506 H 1 noname 0.0436 31 H5 0.3464 3.6724 1.0396 H 1 noname 0.1358 32 H6 -5.5334 3.4144 -0.2802 H 1 noname 0.0343 33 H7 -5.6694 2.8475 1.3956 H 1 noname 0.0343 34 H8 3.4283 -0.4194 -0.1423 H 1 noname 0.1062 35 H9 3.4433 2.6725 2.3847 H 1 noname 0.0642 36 H10 1.4023 5.7625 0.3907 H 1 noname 0.0639 37 H11 -4.6206 4.8875 3.1228 H 1 noname 0.1534 38 H12 -6.2576 5.9105 -0.4741 H 1 noname 0.0856 39 H13 3.1883 7.2935 0.9437 H 1 noname 0.0623 40 H14 -5.2526 7.2965 3.2418 H 1 noname 0.1013 41 H15 5.1052 6.5256 2.2027 H 1 noname 0.0625 42 H16 5.2472 3.6626 4.1297 H 1 noname 0.0279 43 H17 6.0831 3.2396 2.6197 H 1 noname 0.0279 44 H18 6.3112 4.8426 3.3427 H 1 noname 0.0279 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 27 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 8 1 14 8 28 1 15 9 13 1 16 9 29 1 17 9 30 1 18 10 14 2 19 11 15 1 20 11 31 1 21 12 14 1 22 13 16 1 23 13 32 1 24 13 33 1 25 14 34 1 26 15 17 2 27 15 18 1 28 16 19 1 29 16 20 2 30 17 21 1 31 17 35 1 32 18 22 2 33 18 36 1 34 19 23 1 35 19 37 1 36 20 24 1 37 20 38 1 38 21 25 2 39 21 26 1 40 22 25 1 41 22 39 1 42 23 24 2 43 23 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 26 44 1 @SUBSTRUCTURE 1 noname 1