@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439893 71 76 1 SMALL USER_CHARGES @ATOM 1 S1 8.3241 -6.0818 0.8928 S.3 1 noname -0.2063 2 C1 6.6380 -5.9327 0.5128 C.2 1 noname 0.0405 3 C2 8.4761 -4.3847 0.5978 C.2 1 noname 0.0149 4 C3 5.7270 -7.0117 0.5639 C.2 1 noname -0.0023 5 C4 6.2250 -4.6407 0.1479 C.2 1 noname 0.0283 6 C5 7.2920 -3.7397 0.2168 C.2 1 noname 0.0034 7 C6 9.6790 -3.6727 0.7318 C.2 1 noname -0.0247 8 C7 6.1190 -8.2866 1.0439 C.2 1 noname 0.0090 9 C8 4.3939 -6.7696 0.1669 C.2 1 noname -0.0199 10 C9 4.8819 -4.3956 -0.2160 C.2 1 noname 0.0292 11 C10 7.3029 -2.3506 -0.0300 C.2 1 noname -0.0416 12 C11 9.6880 -2.2876 0.4919 C.2 1 noname -0.0574 13 C12 6.7319 -8.4256 2.3140 C.2 1 noname 0.0535 14 C13 5.8789 -9.4486 0.2780 C.2 1 noname -0.0202 15 C14 3.9779 -5.4815 -0.2139 C.2 1 noname -0.0078 16 O1 4.4949 -3.1275 -0.5429 O.3 1 noname -0.2690 17 C15 8.5039 -1.6296 0.1099 C.2 1 noname -0.0565 18 O2 6.9138 -7.3185 3.1080 O.3 1 noname -0.1934 19 C16 7.1338 -9.6945 2.7900 C.2 1 noname 0.0217 20 C17 6.2709 -10.7115 0.7490 C.2 1 noname -0.0510 21 C18 3.2618 -2.8345 -1.2069 C.3 1 noname 0.0659 22 C19 7.5058 -7.3545 4.3471 C.2 1 noname -0.0514 23 C20 7.7488 -9.7585 4.0641 C.2 1 noname 0.0918 24 C21 6.9028 -10.8365 1.9961 C.2 1 noname -0.0101 25 C22 3.1587 -1.3224 -1.4308 C.3 1 noname 0.0201 26 N1 7.6297 -6.1604 5.0162 N.3 1 noname -0.1049 27 C23 7.9347 -8.5964 4.8371 C.2 1 noname 0.0683 28 O3 8.1407 -10.8485 4.5381 O.2 1 noname -0.2932 29 N2 4.3367 -0.8624 -2.1808 N.3 1 noname -0.3011 30 C24 7.1457 -4.9393 4.4372 C.3 1 noname 0.0286 31 C25 8.2377 -5.9944 6.3052 C.3 1 noname 0.0286 32 C26 4.3436 0.6046 -2.3177 C.3 1 noname 0.1174 33 C27 8.3096 -3.9453 4.3122 C.3 1 noname 0.0599 34 C28 9.3926 -4.9853 6.1993 C.3 1 noname 0.0599 35 C29 3.3646 1.0466 -3.2787 C.2 1 noname 0.1491 36 C30 5.7506 1.0446 -2.7477 C.3 1 noname 0.0682 37 O4 8.9276 -3.7823 5.5873 O.3 1 noname -0.3786 38 O5 2.4675 1.7937 -2.9156 O.2 1 noname -0.2473 39 O6 3.4555 0.6366 -4.5426 O.3 1 noname -0.2040 40 O7 6.6905 0.6327 -1.7636 O.3 1 noname -0.3940 41 C31 2.4655 1.0427 -5.4886 C.3 1 noname 0.0454 42 H1 10.5349 -4.1546 1.0089 H 1 noname 0.0637 43 H2 3.7059 -7.5245 0.1820 H 1 noname 0.0630 44 H3 6.4549 -1.8556 -0.2999 H 1 noname 0.0629 45 H4 10.5539 -1.7586 0.5950 H 1 noname 0.0623 46 H5 5.4228 -9.3805 -0.6329 H 1 noname 0.0630 47 H6 3.0038 -5.3365 -0.4739 H 1 noname 0.0650 48 H7 8.5138 -0.6235 -0.0619 H 1 noname 0.0622 49 H8 6.0968 -11.5425 0.1830 H 1 noname 0.0623 50 H9 2.4137 -3.1515 -0.5978 H 1 noname 0.0585 51 H10 3.2297 -3.3404 -2.1728 H 1 noname 0.0585 52 H11 7.1887 -11.7605 2.3241 H 1 noname 0.0631 53 H12 3.1137 -0.8234 -0.4607 H 1 noname 0.0452 54 H13 2.2497 -1.1064 -1.9917 H 1 noname 0.0452 55 H14 8.3796 -8.6834 5.7482 H 1 noname 0.0702 56 H15 5.1496 -1.0953 -1.6057 H 1 noname 0.1231 57 H16 6.3867 -4.5103 5.0943 H 1 noname 0.0459 58 H17 6.7007 -5.0713 3.4502 H 1 noname 0.0459 59 H18 8.6326 -6.9153 6.7273 H 1 noname 0.0459 60 H19 7.4916 -5.5993 6.9963 H 1 noname 0.0459 61 H20 4.1356 1.0616 -1.3487 H 1 noname 0.0598 62 H21 7.9366 -2.9832 3.9603 H 1 noname 0.0580 63 H22 9.0395 -4.3293 3.5983 H 1 noname 0.0580 64 H23 9.7716 -4.7603 7.1963 H 1 noname 0.0580 65 H24 10.1976 -5.4132 5.6003 H 1 noname 0.0580 66 H25 5.7835 2.1317 -2.8406 H 1 noname 0.0585 67 H26 6.0105 0.5917 -3.7066 H 1 noname 0.0585 68 H27 7.6174 0.8827 -1.9606 H 1 noname 0.2101 69 H28 2.7134 0.6277 -6.4655 H 1 noname 0.0536 70 H29 1.4834 0.6757 -5.1835 H 1 noname 0.0536 71 H30 2.4394 2.1317 -5.5585 H 1 noname 0.0536 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 17 48 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 49 1 36 21 25 1 37 21 50 1 38 21 51 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 52 1 44 25 29 1 45 25 53 1 46 25 54 1 47 26 30 1 48 26 31 1 49 27 55 1 50 29 32 1 51 29 56 1 52 30 33 1 53 30 57 1 54 30 58 1 55 31 34 1 56 31 59 1 57 31 60 1 58 32 35 1 59 32 36 1 60 32 61 1 61 33 37 1 62 33 62 1 63 33 63 1 64 34 37 1 65 34 64 1 66 34 65 1 67 35 38 2 68 35 39 1 69 36 40 1 70 36 66 1 71 36 67 1 72 39 41 1 73 40 68 1 74 41 69 1 75 41 70 1 76 41 71 1 @SUBSTRUCTURE 1 noname 1