@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439925 70 76 1 SMALL USER_CHARGES @ATOM 1 S1 8.2856 -12.3117 6.1428 S.3 1 noname -0.1998 2 C1 7.3605 -10.8437 6.1669 C.2 1 noname 0.0381 3 C2 8.5945 -12.0237 4.4649 C.2 1 noname 0.0198 4 C3 6.7075 -10.3467 7.3179 C.2 1 noname 0.0011 5 C4 7.3245 -10.1527 4.9410 C.2 1 noname 0.0191 6 C5 8.0315 -10.8457 3.9550 C.2 1 noname 0.0013 7 C6 9.3525 -12.8806 3.6520 C.2 1 noname -0.0230 8 C7 6.7085 -11.0536 8.5510 C.2 1 noname 0.0090 9 C8 6.0315 -9.1106 7.2100 C.2 1 noname -0.0248 10 C9 6.6395 -8.9167 4.8470 C.2 1 noname 0.0055 11 C10 8.2314 -10.5146 2.5961 C.2 1 noname -0.0373 12 C11 9.5474 -12.5495 2.2981 C.2 1 noname -0.0523 13 C12 6.3085 -12.4106 8.6310 C.2 1 noname 0.0537 14 C13 7.0884 -10.3916 9.7410 C.2 1 noname -0.0200 15 C14 5.9934 -8.4106 5.9921 C.2 1 noname -0.0214 16 N1 6.5624 -8.2266 3.6821 N.3 1 noname -0.1317 17 C15 8.9894 -11.3685 1.7741 C.2 1 noname -0.0549 18 O1 5.8894 -13.0735 7.5011 O.3 1 noname -0.1934 19 C16 6.3104 -13.0935 9.8720 C.2 1 noname 0.0217 20 C17 7.0914 -11.0655 10.9730 C.2 1 noname -0.0510 21 C18 7.0513 -6.9766 3.4891 C.2 1 noname 0.1366 22 C19 5.5374 -14.4034 7.4841 C.2 1 noname -0.0514 23 C20 5.9124 -14.4504 9.8861 C.2 1 noname 0.0918 24 C21 6.7044 -12.4114 11.0401 C.2 1 noname -0.0099 25 O2 7.6283 -6.3376 4.3992 O.2 1 noname -0.2710 26 C22 6.9253 -6.3676 2.1632 C.3 1 noname 0.0705 27 N2 5.2143 -14.9564 6.2682 N.3 1 noname -0.1049 28 C23 5.5383 -15.1044 8.7001 C.2 1 noname 0.0683 29 O3 5.8943 -15.1094 10.9511 O.2 1 noname -0.2932 30 N3 5.5093 -6.0945 1.8763 N.3 1 noname -0.3047 31 C24 4.8303 -16.3223 6.0563 C.3 1 noname 0.0286 32 C25 5.2733 -14.1763 5.0653 C.3 1 noname 0.0286 33 C26 5.3622 -5.5055 0.5364 C.3 1 noname 0.0212 34 C27 5.8202 -16.9772 5.0803 C.3 1 noname 0.0599 35 C28 6.2762 -14.8233 4.0984 C.3 1 noname 0.0599 36 C29 3.9802 -5.0294 0.3414 C.2 1 noname -0.0285 37 O4 5.9201 -16.1891 3.8944 O.3 1 noname -0.3786 38 C30 3.7211 -3.6674 0.0925 C.2 1 noname -0.0182 39 C31 2.9032 -5.9354 0.3975 C.2 1 noname -0.0182 40 C32 2.3961 -3.2404 -0.0873 C.2 1 noname -0.0006 41 C33 1.5951 -5.4613 0.2116 C.2 1 noname -0.0006 42 N4 1.3860 -4.1413 -0.0213 N.2 1 noname -0.2538 43 H1 9.7544 -13.7355 4.0361 H 1 noname 0.0637 44 H2 5.5474 -8.7146 8.0170 H 1 noname 0.0630 45 H3 7.8364 -9.6655 2.1951 H 1 noname 0.0629 46 H4 10.0954 -13.1645 1.6971 H 1 noname 0.0623 47 H5 7.3744 -9.4116 9.7190 H 1 noname 0.0630 48 H6 5.4874 -7.5256 5.9431 H 1 noname 0.0639 49 H7 6.1703 -8.6746 2.9172 H 1 noname 0.1371 50 H8 9.1363 -11.1304 0.7932 H 1 noname 0.0622 51 H9 7.3763 -10.5745 11.8221 H 1 noname 0.0623 52 H10 6.7083 -12.8894 11.9431 H 1 noname 0.0631 53 H11 7.4883 -5.4315 2.1403 H 1 noname 0.0525 54 H12 7.3372 -7.0485 1.4173 H 1 noname 0.0525 55 H13 5.2773 -16.0863 8.7462 H 1 noname 0.0702 56 H14 5.2082 -5.3835 2.5483 H 1 noname 0.1230 57 H15 3.8342 -16.3422 5.6123 H 1 noname 0.0459 58 H16 4.8032 -16.9222 6.9623 H 1 noname 0.0459 59 H17 5.5742 -13.1413 5.2334 H 1 noname 0.0459 60 H18 4.2882 -14.1703 4.5964 H 1 noname 0.0459 61 H19 6.0661 -4.6785 0.4254 H 1 noname 0.0478 62 H20 5.5932 -6.2604 -0.2175 H 1 noname 0.0478 63 H21 5.4711 -17.9771 4.8213 H 1 noname 0.0580 64 H22 6.8001 -17.0501 5.5544 H 1 noname 0.0580 65 H23 6.2631 -14.2953 3.1445 H 1 noname 0.0580 66 H24 7.2791 -14.7692 4.5254 H 1 noname 0.0580 67 H25 4.4851 -2.9924 0.0435 H 1 noname 0.0642 68 H26 3.0681 -6.9273 0.5745 H 1 noname 0.0642 69 H27 2.1940 -2.2564 -0.2663 H 1 noname 0.0839 70 H28 0.8041 -6.1043 0.2526 H 1 noname 0.0839 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 16 49 1 31 17 50 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 51 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 52 1 44 26 30 1 45 26 53 1 46 26 54 1 47 27 31 1 48 27 32 1 49 28 55 1 50 30 33 1 51 30 56 1 52 31 34 1 53 31 57 1 54 31 58 1 55 32 35 1 56 32 59 1 57 32 60 1 58 33 36 1 59 33 61 1 60 33 62 1 61 34 37 1 62 34 63 1 63 34 64 1 64 35 37 1 65 35 65 1 66 35 66 1 67 36 38 2 68 36 39 1 69 38 40 1 70 38 67 1 71 39 41 2 72 39 68 1 73 40 42 2 74 40 69 1 75 41 42 1 76 41 70 1 @SUBSTRUCTURE 1 noname 1