@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439930 74 80 1 SMALL USER_CHARGES @ATOM 1 S1 8.8218 -1.6889 -1.9557 S.3 1 noname -0.1998 2 C1 10.0177 -2.3268 -3.0387 C.2 1 noname 0.0381 3 C2 7.8897 -3.1178 -2.2417 C.2 1 noname 0.0198 4 C3 11.2357 -1.6758 -3.3307 C.2 1 noname 0.0011 5 C4 9.7077 -3.5828 -3.5887 C.2 1 noname 0.0191 6 C5 8.4686 -4.0368 -3.1267 C.2 1 noname 0.0013 7 C6 6.6497 -3.3768 -1.6346 C.2 1 noname -0.0230 8 C7 11.5616 -0.4228 -2.7516 C.2 1 noname 0.0090 9 C8 12.1397 -2.3178 -4.2076 C.2 1 noname -0.0248 10 C9 10.6256 -4.2207 -4.4566 C.2 1 noname 0.0055 11 C10 7.7956 -5.2438 -3.4166 C.2 1 noname -0.0373 12 C11 5.9816 -4.5808 -1.9226 C.2 1 noname -0.0523 13 C12 12.7846 -0.2337 -2.0626 C.2 1 noname 0.0537 14 C13 10.6716 0.6682 -2.8596 C.2 1 noname -0.0200 15 C14 11.8356 -3.5697 -4.7666 C.2 1 noname -0.0214 16 N1 10.3746 -5.4337 -4.9996 N.3 1 noname -0.1317 17 C15 6.5526 -5.5087 -2.8136 C.2 1 noname -0.0549 18 O1 13.6505 -1.2887 -1.9086 O.3 1 noname -0.1934 19 C16 13.1175 1.0252 -1.5096 C.2 1 noname 0.0217 20 C17 10.9895 1.9152 -2.2985 C.2 1 noname -0.0510 21 C18 10.9776 -6.5896 -4.6275 C.2 1 noname 0.1365 22 C19 14.8705 -1.1886 -1.2815 C.2 1 noname -0.0514 23 C20 14.3645 1.1503 -0.8505 C.2 1 noname 0.0918 24 C21 12.2095 2.0963 -1.6285 C.2 1 noname -0.0099 25 O2 10.6025 -7.6346 -5.2015 O.2 1 noname -0.2710 26 C22 12.0086 -6.6876 -3.5815 C.3 1 noname 0.0703 27 N2 15.6414 -2.3236 -1.2265 N.3 1 noname -0.1049 28 C23 15.2394 0.0543 -0.7455 C.2 1 noname 0.0683 29 O3 14.7225 2.2383 -0.3454 O.2 1 noname -0.2932 30 N3 11.4895 -6.1646 -2.3094 N.3 1 noname -0.3075 31 C24 16.9794 -2.3885 -0.7134 C.3 1 noname 0.0286 32 C25 15.1454 -3.5766 -1.7154 C.3 1 noname 0.0286 33 C26 12.4795 -6.3125 -1.2344 C.3 1 noname 0.0090 34 C27 17.9124 -2.9045 -1.8214 C.3 1 noname 0.0599 35 C28 16.0664 -4.0835 -2.8344 C.3 1 noname 0.0599 36 C29 11.9394 -5.6545 0.0446 C.3 1 noname 0.0197 37 O4 17.4073 -4.1305 -2.3483 O.3 1 noname -0.3786 38 N4 10.6794 -6.1995 0.4186 N.3 1 noname -0.0612 39 C30 10.4673 -7.4504 0.8537 C.2 1 noname -0.0353 40 C31 9.4663 -5.4714 0.3507 C.3 1 noname 0.0202 41 O5 11.3453 -8.3254 1.0077 O.2 1 noname -0.2920 42 N5 9.1703 -7.6394 1.0907 N.3 1 noname -0.0708 43 C32 8.4063 -6.4844 0.8197 C.3 1 noname 0.0173 44 H1 6.2406 -2.7008 -0.9896 H 1 noname 0.0637 45 H2 13.0306 -1.8767 -4.4426 H 1 noname 0.0630 46 H3 8.1925 -5.9318 -4.0536 H 1 noname 0.0629 47 H4 5.0806 -4.7807 -1.4875 H 1 noname 0.0623 48 H5 9.7855 0.5642 -3.3575 H 1 noname 0.0630 49 H6 12.5045 -4.0117 -5.3976 H 1 noname 0.0639 50 H7 9.6756 -5.4916 -5.6675 H 1 noname 0.1371 51 H8 6.0635 -6.3797 -3.0215 H 1 noname 0.0622 52 H9 10.3335 2.6933 -2.3815 H 1 noname 0.0623 53 H10 12.4305 3.0093 -1.2285 H 1 noname 0.0631 54 H11 12.2985 -7.7326 -3.4564 H 1 noname 0.0525 55 H12 12.8845 -6.1135 -3.8864 H 1 noname 0.0525 56 H13 16.1254 0.1804 -0.2625 H 1 noname 0.0702 57 H14 10.6815 -6.7355 -2.0514 H 1 noname 0.1227 58 H15 17.0033 -3.0905 0.1205 H 1 noname 0.0459 59 H16 17.3664 -1.4345 -0.3654 H 1 noname 0.0459 60 H17 14.1264 -3.5215 -2.1014 H 1 noname 0.0459 61 H18 15.1574 -4.3005 -0.8994 H 1 noname 0.0459 62 H19 12.6744 -7.3695 -1.0523 H 1 noname 0.0441 63 H20 13.4094 -5.8215 -1.5193 H 1 noname 0.0441 64 H21 18.9083 -3.0704 -1.4103 H 1 noname 0.0580 65 H22 17.9743 -2.1635 -2.6193 H 1 noname 0.0580 66 H23 15.7554 -5.0825 -3.1404 H 1 noname 0.0580 67 H24 16.0073 -3.4105 -3.6904 H 1 noname 0.0580 68 H25 12.6564 -5.7904 0.8556 H 1 noname 0.0449 69 H26 11.8294 -4.5844 -0.1423 H 1 noname 0.0449 70 H27 9.2733 -5.1624 -0.6752 H 1 noname 0.0449 71 H28 9.4953 -4.6024 1.0107 H 1 noname 0.0449 72 H29 8.8003 -8.4753 1.4127 H 1 noname 0.1324 73 H30 7.9032 -6.1343 1.7228 H 1 noname 0.0446 74 H31 7.6812 -6.6803 0.0297 H 1 noname 0.0446 @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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 31 34 1 53 31 58 1 54 31 59 1 55 32 35 1 56 32 60 1 57 32 61 1 58 33 36 1 59 33 62 1 60 33 63 1 61 34 37 1 62 34 64 1 63 34 65 1 64 35 37 1 65 35 66 1 66 35 67 1 67 36 38 1 68 36 68 1 69 36 69 1 70 38 39 1 71 38 40 1 72 39 41 2 73 39 42 1 74 40 43 1 75 40 70 1 76 40 71 1 77 42 43 1 78 42 72 1 79 43 73 1 80 43 74 1 @SUBSTRUCTURE 1 noname 1