@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446314 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 25.2150 -13.0468 -0.8008 O.3 1 noname -0.2620 2 C1 24.2200 -13.9388 -0.5468 C.2 1 noname 0.0399 3 C2 25.0209 -12.0207 -1.7798 C.3 1 noname 0.0645 4 C3 23.4919 -13.8417 0.6532 C.2 1 noname 0.0293 5 C4 23.9159 -14.9607 -1.4648 C.2 1 noname -0.0180 6 C5 23.8739 -11.0697 -1.3808 C.3 1 noname -0.0247 7 C6 26.3379 -11.2327 -1.8788 C.3 1 noname -0.0247 8 N1 23.7608 -12.8516 1.5393 N.2 1 noname -0.2198 9 C7 22.4578 -14.7647 0.9402 C.2 1 noname 0.0234 10 C8 22.8899 -15.8807 -1.1847 C.2 1 noname -0.0463 11 C9 23.7498 -9.9096 -2.3788 C.3 1 noname -0.0355 12 C10 26.2119 -10.0766 -2.8817 C.3 1 noname -0.0355 13 C11 23.1068 -12.6656 2.7133 C.2 1 noname 0.0109 14 C12 21.7548 -14.6166 2.1503 C.2 1 noname -0.0327 15 C13 22.1618 -15.7857 0.0152 C.2 1 noname -0.0455 16 C14 25.0728 -9.1336 -2.4627 C.3 1 noname 0.0042 17 C15 23.4767 -11.5745 3.5444 C.2 1 noname -0.0584 18 C16 22.0737 -13.5736 3.0354 C.2 1 noname -0.0120 19 N2 24.9448 -8.0525 -3.4407 N.3 1 noname -0.3277 20 N3 24.4357 -10.6375 3.3454 N.3 1 noname -0.1051 21 C17 22.8887 -11.2435 4.7685 C.2 1 noname 0.0334 22 C18 24.4037 -9.7924 4.4015 C.2 1 noname 0.0129 23 C19 25.3227 -10.4664 2.3234 C.2 1 noname -0.0634 24 N4 23.4637 -10.1484 5.2855 N.2 1 noname -0.2185 25 C20 25.2746 -8.6984 4.4975 C.2 1 noname 0.0276 26 C21 26.2197 -9.3844 2.3615 C.2 1 noname -0.0170 27 C22 26.1986 -8.4944 3.4516 C.2 1 noname 0.0526 28 O2 27.0986 -7.4673 3.4286 O.3 1 noname -0.2656 29 C23 27.1725 -6.4862 4.4687 C.3 1 noname 0.0768 30 C24 28.2845 -5.4831 4.1407 C.3 1 noname 0.0703 31 O3 27.9725 -4.7971 2.9317 O.3 1 noname -0.3821 32 C25 28.9195 -3.8310 2.4857 C.3 1 noname 0.0357 33 H1 24.8029 -12.4677 -2.7518 H 1 noname 0.0608 34 H2 24.4419 -15.0357 -2.3357 H 1 noname 0.0650 35 H3 22.9328 -11.6196 -1.3647 H 1 noname 0.0293 36 H4 24.0639 -10.6686 -0.3857 H 1 noname 0.0293 37 H5 26.5929 -10.8316 -0.8967 H 1 noname 0.0293 38 H6 27.1339 -11.9036 -2.2028 H 1 noname 0.0293 39 H7 22.6728 -16.6197 -1.8537 H 1 noname 0.0623 40 H8 23.4928 -10.3056 -3.3627 H 1 noname 0.0283 41 H9 22.9578 -9.2366 -2.0487 H 1 noname 0.0283 42 H10 27.1508 -9.5225 -2.9087 H 1 noname 0.0283 43 H11 26.0078 -10.4806 -3.8747 H 1 noname 0.0283 44 H12 21.0027 -15.2646 2.3913 H 1 noname 0.0630 45 H13 21.4187 -16.4596 0.2073 H 1 noname 0.0629 46 H14 25.3018 -8.7025 -1.4866 H 1 noname 0.0462 47 H15 21.5457 -13.4856 3.9044 H 1 noname 0.0646 48 H16 25.8518 -7.5855 -3.4866 H 1 noname 0.1186 49 H17 24.7887 -8.4915 -4.3496 H 1 noname 0.1186 50 H18 22.1246 -11.7505 5.2165 H 1 noname 0.0861 51 H19 25.3577 -11.1034 1.5295 H 1 noname 0.0797 52 H20 25.2336 -8.0733 5.3026 H 1 noname 0.0687 53 H21 26.8857 -9.2463 1.5995 H 1 noname 0.0663 54 H22 26.2255 -5.9502 4.5507 H 1 noname 0.0596 55 H23 27.4035 -6.9662 5.4207 H 1 noname 0.0596 56 H24 28.3695 -4.7651 4.9577 H 1 noname 0.0590 57 H25 29.2285 -6.0181 4.0297 H 1 noname 0.0590 58 H26 28.5654 -3.3850 1.5567 H 1 noname 0.0529 59 H27 29.0344 -3.0490 3.2378 H 1 noname 0.0529 60 H28 29.8835 -4.3100 2.3088 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 33 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 34 1 12 6 11 1 13 6 35 1 14 6 36 1 15 7 12 1 16 7 37 1 17 7 38 1 18 8 13 1 19 9 14 2 20 9 15 1 21 10 15 2 22 10 39 1 23 11 16 1 24 11 40 1 25 11 41 1 26 12 16 1 27 12 42 1 28 12 43 1 29 13 17 1 30 13 18 2 31 14 18 1 32 14 44 1 33 15 45 1 34 16 19 1 35 16 46 1 36 17 20 1 37 17 21 2 38 18 47 1 39 19 48 1 40 19 49 1 41 20 22 1 42 20 23 1 43 21 24 1 44 21 50 1 45 22 25 1 46 22 24 2 47 23 26 2 48 23 51 1 49 25 27 2 50 25 52 1 51 26 27 1 52 26 53 1 53 27 28 1 54 28 29 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 61 31 32 1 62 32 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1