@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447878 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 5.0364 -6.5160 5.5585 O.2 1 noname -0.2824 2 C1 5.2114 -7.6160 4.9905 C.2 1 noname 0.0667 3 N1 6.3854 -8.2450 4.9636 N.3 1 noname 0.0817 4 C2 4.2553 -8.4040 4.3325 C.2 1 noname 0.0218 5 C3 6.2503 -9.3980 4.3066 C.2 1 noname 0.0739 6 N2 2.9102 -8.2010 4.2546 N.3 1 noname -0.0066 7 C4 4.9313 -9.5250 3.8385 C.2 1 noname 0.0619 8 O2 7.2003 -10.1860 4.1106 O.2 1 noname -0.2850 9 C5 2.2132 -7.1429 4.7356 C.2 1 noname -0.0227 10 C6 4.4442 -10.6030 3.0465 C.2 1 noname -0.0147 11 C7 2.1931 -6.8248 6.1097 C.2 1 noname -0.0300 12 C8 1.4431 -6.3778 3.8396 C.2 1 noname -0.0702 13 C9 3.3502 -10.6810 2.1716 C.2 1 noname -0.0236 14 C10 5.0342 -11.8720 2.9836 C.2 1 noname -0.0808 15 C11 1.4531 -5.7207 6.5827 C.2 1 noname -0.0024 16 C12 0.6920 -5.2857 4.3047 C.2 1 noname -0.0538 17 C13 3.3011 -11.9880 1.6786 C.2 1 noname -0.0830 18 C14 2.4371 -9.7249 1.6826 C.2 1 noname -0.0371 19 N3 4.3221 -12.6830 2.1866 N.3 1 noname -0.0528 20 O3 1.4310 -5.3327 7.8918 O.3 1 noname -0.2745 21 C15 0.7010 -4.9597 5.6707 C.2 1 noname -0.0537 22 C16 2.3200 -12.4049 0.7656 C.2 1 noname -0.0434 23 C17 1.4420 -10.1238 0.7686 C.2 1 noname -0.0536 24 C18 2.3860 -5.8156 8.8419 C.3 1 noname 0.0549 25 C19 1.3789 -11.4589 0.3176 C.2 1 noname -0.0511 26 C20 2.1750 -5.0826 10.1750 C.3 1 noname -0.0128 27 C21 3.2850 -5.4205 11.1850 C.3 1 noname -0.0545 28 N4 3.3189 -6.8085 11.5011 N.3 1 noname -0.0452 29 C22 2.3549 -7.5075 12.1262 C.2 1 noname -0.0490 30 C23 4.3210 -7.6595 11.2441 C.2 1 noname -0.0717 31 N5 2.7189 -8.7925 12.2722 N.2 1 noname -0.2423 32 C24 3.9399 -8.9025 11.7282 C.2 1 noname 0.0080 33 H1 7.2064 -7.9189 5.3616 H 1 noname 0.1407 34 H2 2.3931 -8.8770 3.7936 H 1 noname 0.1343 35 H3 2.7321 -7.3938 6.7617 H 1 noname 0.0666 36 H4 1.4320 -6.6108 2.8456 H 1 noname 0.0639 37 H5 5.8662 -12.1640 3.4976 H 1 noname 0.0795 38 H6 0.1439 -4.7277 3.6497 H 1 noname 0.0624 39 H7 2.5000 -8.7458 1.9507 H 1 noname 0.0629 40 H8 4.5261 -13.6120 1.9967 H 1 noname 0.1522 41 H9 0.1619 -4.1586 6.0028 H 1 noname 0.0650 42 H10 2.2970 -13.3659 0.4236 H 1 noname 0.0642 43 H11 0.7719 -9.4388 0.4186 H 1 noname 0.0622 44 H12 2.2540 -6.8876 8.9939 H 1 noname 0.0572 45 H13 3.3980 -5.6176 8.4829 H 1 noname 0.0572 46 H14 0.6599 -11.7348 -0.3512 H 1 noname 0.0623 47 H15 2.1890 -4.0075 9.9910 H 1 noname 0.0306 48 H16 1.2029 -5.3545 10.5870 H 1 noname 0.0306 49 H17 4.2410 -5.1045 10.7631 H 1 noname 0.0473 50 H18 3.1139 -4.8515 12.0991 H 1 noname 0.0473 51 H19 1.4678 -7.1175 12.4482 H 1 noname 0.1015 52 H20 5.2009 -7.4375 10.7792 H 1 noname 0.0808 53 H21 4.4959 -9.7565 11.6782 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 34 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 35 1 19 12 16 2 20 12 36 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 37 1 25 15 20 1 26 15 21 2 27 16 21 1 28 16 38 1 29 17 22 1 30 17 19 1 31 18 23 2 32 18 39 1 33 19 40 1 34 20 24 1 35 21 41 1 36 22 25 2 37 22 42 1 38 23 25 1 39 23 43 1 40 24 26 1 41 24 44 1 42 24 45 1 43 25 46 1 44 26 27 1 45 26 47 1 46 26 48 1 47 27 28 1 48 27 49 1 49 27 50 1 50 28 29 1 51 28 30 1 52 29 31 2 53 29 51 1 54 30 32 2 55 30 52 1 56 31 32 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1