@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444099 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 37.2446 -3.3304 3.4181 O.3 1 noname -0.3206 2 C1 36.1895 -2.6113 2.9541 C.2 1 noname 0.1243 3 C2 37.8526 -2.5783 4.3582 C.2 1 noname 0.0692 4 N1 36.1184 -1.4192 3.5842 N.2 1 noname -0.1834 5 C3 35.3014 -3.0743 1.9551 C.2 1 noname 0.0063 6 C4 38.9886 -2.8462 5.1573 C.2 1 noname 0.0327 7 C5 37.1365 -1.3892 4.4523 C.2 1 noname 0.0527 8 C6 34.2053 -2.3192 1.4821 C.2 1 noname 0.0634 9 C7 35.4983 -4.3523 1.3871 C.2 1 noname 0.0106 10 C8 39.6996 -4.0762 5.0324 C.2 1 noname 0.0177 11 C9 39.3615 -1.8201 6.0684 C.2 1 noname -0.0182 12 C10 37.5115 -0.3861 5.3543 C.2 1 noname 0.0007 13 N2 33.3952 -2.8322 0.5282 N.2 1 noname -0.2543 14 N3 33.9022 -1.0911 1.9282 N.3 1 noname -0.1102 15 C11 34.6463 -4.8803 0.3891 C.2 1 noname -0.0298 16 N4 39.4185 -4.9052 3.9884 N.2 1 noname -0.2411 17 C12 40.6956 -4.5012 5.9425 C.2 1 noname -0.0130 18 C13 38.6375 -0.6130 6.1665 C.2 1 noname -0.0345 19 C14 33.5752 -4.0562 -0.0197 C.2 1 noname 0.0237 20 C15 34.8562 -6.1773 -0.1737 C.2 1 noname -0.0297 21 C16 40.0265 -6.0953 3.7624 C.2 1 noname 0.0000 22 C17 41.3486 -5.7292 5.7445 C.2 1 noname -0.0381 23 C18 34.5082 -6.4593 -1.5178 C.2 1 noname -0.0145 24 C19 35.4192 -7.2273 0.5902 C.2 1 noname -0.0565 25 C20 41.0175 -6.5372 4.6485 C.2 1 noname -0.0270 26 C21 34.7062 -7.7313 -2.0848 C.2 1 noname 0.0054 27 C22 35.6242 -8.5013 0.0372 C.2 1 noname -0.0469 28 O2 34.3341 -7.8962 -3.3878 O.3 1 noname -0.2637 29 C23 35.2702 -8.7543 -1.2957 C.2 1 noname -0.0274 30 C24 34.4291 -9.1533 -4.0658 C.3 1 noname 0.1054 31 N5 33.9350 -9.0082 -5.4478 N.3 1 noname -0.2866 32 C25 34.1110 -10.2772 -6.1768 C.3 1 noname -0.0115 33 C26 32.5089 -8.6311 -5.4478 C.3 1 noname -0.0115 34 H1 36.2933 -4.9103 1.7042 H 1 noname 0.0638 35 H2 40.1765 -1.9341 6.6715 H 1 noname 0.0630 36 H3 36.9824 0.4839 5.4204 H 1 noname 0.0646 37 H4 33.1352 -0.6230 1.5642 H 1 noname 0.1258 38 H5 34.4472 -0.6700 2.6113 H 1 noname 0.1258 39 H6 40.9505 -3.9371 6.7525 H 1 noname 0.0645 40 H7 38.9345 0.1029 6.8306 H 1 noname 0.0623 41 H8 32.9111 -4.3751 -0.7267 H 1 noname 0.0846 42 H9 39.7635 -6.6623 2.9564 H 1 noname 0.0839 43 H10 42.0665 -6.0342 6.4026 H 1 noname 0.0623 44 H11 34.1121 -5.7282 -2.1098 H 1 noname 0.0656 45 H12 35.6752 -7.0792 1.5673 H 1 noname 0.0629 46 H13 41.4885 -7.4302 4.4985 H 1 noname 0.0638 47 H14 36.0292 -9.2453 0.6063 H 1 noname 0.0623 48 H15 35.4241 -9.6833 -1.6866 H 1 noname 0.0650 49 H16 35.4741 -9.4672 -4.0927 H 1 noname 0.0746 50 H17 33.8400 -9.9073 -3.5387 H 1 noname 0.0746 51 H18 33.7689 -10.1602 -7.2058 H 1 noname 0.0394 52 H19 35.1670 -10.5502 -6.1908 H 1 noname 0.0394 53 H20 33.5409 -11.0762 -5.6987 H 1 noname 0.0394 54 H21 32.1538 -8.5371 -6.4748 H 1 noname 0.0394 55 H22 31.9128 -9.3851 -4.9297 H 1 noname 0.0394 56 H23 32.3818 -7.6700 -4.9487 H 1 noname 0.0394 @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 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 34 1 17 10 16 2 18 10 17 1 19 11 18 2 20 11 35 1 21 12 18 1 22 12 36 1 23 13 19 2 24 14 37 1 25 14 38 1 26 15 20 1 27 15 19 1 28 16 21 1 29 17 22 2 30 17 39 1 31 18 40 1 32 19 41 1 33 20 23 2 34 20 24 1 35 21 25 2 36 21 42 1 37 22 25 1 38 22 43 1 39 23 26 1 40 23 44 1 41 24 27 2 42 24 45 1 43 25 46 1 44 26 28 1 45 26 29 2 46 27 29 1 47 27 47 1 48 28 30 1 49 29 48 1 50 30 31 1 51 30 49 1 52 30 50 1 53 31 32 1 54 31 33 1 55 32 51 1 56 32 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1