@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447094 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6516 -2.9170 6.9042 O.2 1 noname -0.2853 2 C1 -2.0516 -1.8549 6.6163 C.2 1 noname 0.0786 3 N1 -0.9426 -1.4258 7.3113 N.3 1 noname 0.0826 4 C2 -2.5496 -1.0989 5.5383 C.2 1 noname 0.0736 5 C3 -0.3387 -0.2378 6.9324 C.2 1 noname 0.0093 6 C4 -0.4346 -2.1588 8.3594 C.2 1 noname -0.0497 7 C5 -1.8937 0.0931 5.1923 C.2 1 noname -0.0211 8 N2 -0.8327 0.4392 5.9174 N.2 1 noname -0.2201 9 C6 0.8122 0.2492 7.6114 C.2 1 noname 0.0075 10 C7 0.7003 -1.7298 9.0594 C.2 1 noname -0.0379 11 N3 -2.2717 0.9192 4.1574 N.3 1 noname -0.1063 12 C8 1.3152 -0.5197 8.6715 C.2 1 noname -0.0228 13 C9 1.4772 1.5223 7.2335 C.3 1 noname 0.0369 14 C10 1.2292 -2.5347 10.1715 C.3 1 noname -0.0388 15 C11 -1.5507 2.1243 3.8534 C.3 1 noname 0.0281 16 C12 -3.3798 0.6792 3.2764 C.3 1 noname 0.0281 17 N4 1.8072 1.4863 5.8455 N.3 1 noname -0.1407 18 C13 0.5711 2.7263 7.5685 C.3 1 noname -0.0451 19 C14 -1.0308 2.0513 2.4094 C.3 1 noname 0.0599 20 C15 -2.8688 0.6053 1.8294 C.3 1 noname 0.0599 21 C16 2.5311 2.4114 5.1675 C.2 1 noname -0.0356 22 O2 -2.1169 1.7794 1.5265 O.3 1 noname -0.3786 23 C17 2.4561 2.3914 3.7615 C.2 1 noname -0.0693 24 C18 3.3591 3.3644 5.7976 C.2 1 noname -0.0693 25 C19 3.1831 3.3175 2.9945 C.2 1 noname -0.0653 26 C20 4.0871 4.2915 5.0316 C.2 1 noname -0.0653 27 C21 3.9980 4.2685 3.6296 C.2 1 noname -0.0926 28 H1 -3.3687 -1.4298 5.0343 H 1 noname 0.0709 29 H2 -0.8807 -3.0358 8.6404 H 1 noname 0.0764 30 H3 2.1412 -0.1967 9.1755 H 1 noname 0.0630 31 H4 2.3991 1.6293 7.8095 H 1 noname 0.0517 32 H5 2.1112 -2.0667 10.6116 H 1 noname 0.0280 33 H6 0.4651 -2.6377 10.9436 H 1 noname 0.0280 34 H7 1.5032 -3.5257 9.8066 H 1 noname 0.0280 35 H8 -2.2298 2.9743 3.9385 H 1 noname 0.0459 36 H9 -0.7008 2.3043 4.5125 H 1 noname 0.0459 37 H10 -3.9258 -0.2357 3.4885 H 1 noname 0.0459 38 H11 -4.0788 1.5133 3.3565 H 1 noname 0.0459 39 H12 1.4491 0.7453 5.3295 H 1 noname 0.1287 40 H13 0.2791 2.6913 8.6196 H 1 noname 0.0250 41 H14 1.1081 3.6574 7.3926 H 1 noname 0.0250 42 H15 -0.3248 2.7193 6.9485 H 1 noname 0.0250 43 H16 -0.2878 1.2563 2.3305 H 1 noname 0.0580 44 H17 -0.5698 3.0014 2.1385 H 1 noname 0.0580 45 H18 -2.2359 -0.2756 1.7115 H 1 noname 0.0580 46 H19 -3.7149 0.5313 1.1455 H 1 noname 0.0580 47 H20 1.8700 1.7014 3.2916 H 1 noname 0.0639 48 H21 3.4371 3.3894 6.8136 H 1 noname 0.0639 49 H22 3.1200 3.2975 1.9756 H 1 noname 0.0623 50 H23 4.6820 4.9795 5.4936 H 1 noname 0.0623 51 H24 4.5280 4.9405 3.0736 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 28 1 8 5 8 2 9 5 9 1 10 6 10 2 11 6 29 1 12 7 11 1 13 7 8 1 14 9 12 2 15 9 13 1 16 10 14 1 17 10 12 1 18 11 15 1 19 11 16 1 20 12 30 1 21 13 17 1 22 13 18 1 23 13 31 1 24 14 32 1 25 14 33 1 26 14 34 1 27 15 19 1 28 15 35 1 29 15 36 1 30 16 20 1 31 16 37 1 32 16 38 1 33 17 21 1 34 17 39 1 35 18 40 1 36 18 41 1 37 18 42 1 38 19 22 1 39 19 43 1 40 19 44 1 41 20 22 1 42 20 45 1 43 20 46 1 44 21 23 2 45 21 24 1 46 23 25 1 47 23 47 1 48 24 26 2 49 24 48 1 50 25 27 2 51 25 49 1 52 26 27 1 53 26 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1