@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444135 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 15.5870 -5.6810 3.2816 O.3 1 noname -0.3317 2 C1 14.5659 -4.8760 2.8787 C.2 1 noname 0.1188 3 C2 16.3510 -4.9320 4.0986 C.2 1 noname 0.0336 4 N1 14.6819 -3.6459 3.4287 N.2 1 noname -0.2104 5 C3 13.5389 -5.2889 1.9977 C.2 1 noname 0.0080 6 C4 15.7849 -3.6689 4.1867 C.2 1 noname 0.0418 7 C5 17.5269 -5.2499 4.7917 C.2 1 noname 0.0036 8 C6 12.4849 -4.4409 1.5877 C.2 1 noname 0.0683 9 C7 13.5459 -6.6049 1.4837 C.2 1 noname 0.0165 10 C8 16.3689 -2.6639 4.9707 C.2 1 noname -0.0002 11 C9 18.1249 -4.2479 5.5827 C.2 1 noname -0.0355 12 N2 11.5419 -4.9018 0.7338 N.2 1 noname -0.2529 13 N3 12.3488 -3.1708 1.9988 N.3 1 noname -0.1095 14 C10 12.5558 -7.0719 0.5918 C.2 1 noname -0.0273 15 C11 17.5588 -2.9509 5.6817 C.2 1 noname -0.0104 16 C12 11.5428 -6.1588 0.2328 C.2 1 noname 0.0295 17 C13 12.5768 -8.3968 0.0778 C.2 1 noname 0.0130 18 N4 18.1538 -1.9909 6.4508 N.3 1 noname -0.1327 19 C14 13.4687 -9.4248 0.3719 C.2 1 noname 0.0297 20 C15 11.7127 -8.9798 -0.8440 C.2 1 noname -0.0662 21 C16 19.5637 -1.8858 6.6148 C.3 1 noname 0.0031 22 C17 17.4238 -0.9968 7.1618 C.3 1 noname 0.0031 23 N5 13.1407 -10.5208 -0.3300 N.2 1 noname -0.2932 24 N6 12.0967 -10.2498 -1.0500 N.3 1 noname -0.0213 25 C18 19.7777 -0.5448 7.3218 C.3 1 noname -0.0388 26 C19 18.4597 -0.3128 8.0569 C.3 1 noname -0.0388 27 C20 11.4626 -11.1737 -1.9279 C.3 1 noname -0.0220 28 C21 12.4476 -11.6487 -3.0109 C.3 1 noname -0.0199 29 C22 10.9436 -12.3897 -1.1409 C.3 1 noname -0.0199 30 C23 11.7785 -12.7026 -3.9038 C.3 1 noname -0.0030 31 C24 10.3306 -13.4166 -2.1048 C.3 1 noname -0.0030 32 N7 11.3305 -13.8466 -3.0948 N.3 1 noname -0.3165 33 H1 17.9378 -6.1809 4.7237 H 1 noname 0.0651 34 H2 14.2979 -7.2359 1.7668 H 1 noname 0.0638 35 H3 15.9379 -1.7408 5.0167 H 1 noname 0.0663 36 H4 18.9798 -4.4708 6.0937 H 1 noname 0.0640 37 H5 11.6028 -2.6408 1.6808 H 1 noname 0.1258 38 H6 12.9928 -2.7848 2.6128 H 1 noname 0.1258 39 H7 10.7948 -6.4277 -0.4060 H 1 noname 0.0846 40 H8 14.2547 -9.3678 1.0209 H 1 noname 0.0863 41 H9 10.9177 -8.5247 -1.2940 H 1 noname 0.0816 42 H10 20.0777 -1.8818 5.6519 H 1 noname 0.0434 43 H11 19.9357 -2.6998 7.2379 H 1 noname 0.0434 44 H12 16.6397 -1.4417 7.7769 H 1 noname 0.0434 45 H13 16.9947 -0.2728 6.4688 H 1 noname 0.0434 46 H14 20.6216 -0.5837 8.0119 H 1 noname 0.0280 47 H15 19.9286 0.2422 6.5819 H 1 noname 0.0280 48 H16 18.4907 -0.8057 9.0299 H 1 noname 0.0280 49 H17 18.2487 0.7502 8.1759 H 1 noname 0.0280 50 H18 10.6126 -10.6997 -2.4239 H 1 noname 0.0527 51 H19 13.3295 -12.0867 -2.5398 H 1 noname 0.0299 52 H20 12.7556 -10.7987 -3.6208 H 1 noname 0.0299 53 H21 11.7676 -12.8556 -0.5988 H 1 noname 0.0299 54 H22 10.1856 -12.0646 -0.4268 H 1 noname 0.0299 55 H23 10.9275 -12.2586 -4.4237 H 1 noname 0.0428 56 H24 12.4995 -13.0526 -4.6428 H 1 noname 0.0428 57 H25 9.9985 -14.2856 -1.5358 H 1 noname 0.0428 58 H26 9.4705 -12.9776 -2.6118 H 1 noname 0.0428 59 H27 10.8634 -14.4985 -3.7288 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 33 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 34 1 17 10 15 2 18 10 35 1 19 11 15 1 20 11 36 1 21 12 16 2 22 13 37 1 23 13 38 1 24 14 17 1 25 14 16 1 26 15 18 1 27 16 39 1 28 17 19 1 29 17 20 2 30 18 21 1 31 18 22 1 32 19 23 2 33 19 40 1 34 20 24 1 35 20 41 1 36 21 25 1 37 21 42 1 38 21 43 1 39 22 26 1 40 22 44 1 41 22 45 1 42 23 24 1 43 24 27 1 44 25 26 1 45 25 46 1 46 25 47 1 47 26 48 1 48 26 49 1 49 27 28 1 50 27 29 1 51 27 50 1 52 28 30 1 53 28 51 1 54 28 52 1 55 29 31 1 56 29 53 1 57 29 54 1 58 30 32 1 59 30 55 1 60 30 56 1 61 31 32 1 62 31 57 1 63 31 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1