@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442688 50 54 1 SMALL USER_CHARGES @ATOM 1 N1 31.7873 -15.8941 -0.5240 N.2 1 noname -0.2395 2 C1 30.6873 -16.1751 0.2229 C.2 1 noname 0.0624 3 C2 32.8382 -16.7461 -0.5420 C.2 1 noname 0.0145 4 N2 29.6422 -15.3241 0.2469 N.3 1 noname -0.1010 5 C3 30.6342 -17.3580 0.9849 C.2 1 noname -0.0224 6 N3 32.8101 -17.8800 0.1850 N.3 1 noname -0.0883 7 C4 34.0571 -16.6790 -1.2139 C.2 1 noname 0.0582 8 C5 29.6252 -14.1060 -0.4839 C.3 1 noname 0.0143 9 C6 31.7432 -18.2199 0.9490 C.2 1 noname -0.0462 10 N4 33.9090 -18.5459 0.0420 N.2 1 noname -0.3036 11 C7 34.5520 -15.6810 -2.1028 C.2 1 noname -0.0306 12 C8 34.6961 -17.8499 -0.7989 C.2 1 noname 0.0437 13 C9 28.3162 -13.3510 -0.2159 C.3 1 noname 0.0130 14 C10 35.9070 -15.6850 -2.5118 C.2 1 noname -0.0218 15 C11 33.7140 -14.6610 -2.6108 C.2 1 noname -0.0308 16 N5 28.2121 -13.0450 1.1691 N.3 1 noname -0.1448 17 C12 36.4149 -14.7079 -3.3917 C.2 1 noname -0.0341 18 C13 34.2039 -13.6800 -3.4877 C.2 1 noname -0.0400 19 C14 27.1651 -12.4040 1.7441 C.2 1 noname -0.0360 20 C15 35.5529 -13.6929 -3.8857 C.2 1 noname -0.0307 21 C16 37.7678 -14.7239 -3.7877 C.2 1 noname -0.0467 22 C17 26.0661 -11.9099 1.0091 C.2 1 noname -0.0699 23 C18 27.1881 -12.2309 3.1411 C.2 1 noname -0.0699 24 C19 36.0578 -12.7139 -4.7656 C.2 1 noname -0.0462 25 C20 38.2618 -13.7439 -4.6646 C.2 1 noname -0.0569 26 C21 25.0091 -11.2539 1.6642 C.2 1 noname -0.0655 27 C22 26.1320 -11.5759 3.7981 C.2 1 noname -0.0655 28 C23 37.4088 -12.7408 -5.1526 C.2 1 noname -0.0569 29 C24 25.0421 -11.0859 3.0592 C.2 1 noname -0.0930 30 H1 28.8692 -15.5480 0.7900 H 1 noname 0.1296 31 H2 29.8162 -17.5860 1.5510 H 1 noname 0.0670 32 H3 30.4671 -13.4790 -0.1838 H 1 noname 0.0445 33 H4 29.7001 -14.3170 -1.5518 H 1 noname 0.0445 34 H5 31.7451 -19.0849 1.4890 H 1 noname 0.0815 35 H6 35.6260 -18.1518 -1.0898 H 1 noname 0.0864 36 H7 28.3161 -12.4290 -0.7998 H 1 noname 0.0445 37 H8 27.4751 -13.9740 -0.5268 H 1 noname 0.0445 38 H9 36.5419 -16.4049 -2.1627 H 1 noname 0.0635 39 H10 32.7280 -14.6210 -2.3567 H 1 noname 0.0629 40 H11 28.9421 -13.3239 1.7441 H 1 noname 0.1281 41 H12 33.5679 -12.9590 -3.8347 H 1 noname 0.0629 42 H13 38.4007 -15.4468 -3.4406 H 1 noname 0.0629 43 H14 26.0291 -12.0239 -0.0037 H 1 noname 0.0639 44 H15 27.9750 -12.5828 3.6871 H 1 noname 0.0639 45 H16 35.4488 -11.9789 -5.1286 H 1 noname 0.0629 46 H17 39.2417 -13.7598 -4.9465 H 1 noname 0.0622 47 H18 24.2171 -10.8999 1.1272 H 1 noname 0.0623 48 H19 26.1570 -11.4549 4.8111 H 1 noname 0.0623 49 H20 37.7697 -12.0298 -5.7895 H 1 noname 0.0622 50 H21 24.2751 -10.6098 3.5342 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 30 1 9 5 9 2 10 5 31 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 32 1 17 8 33 1 18 9 34 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 35 1 23 13 16 1 24 13 36 1 25 13 37 1 26 14 17 1 27 14 38 1 28 15 18 2 29 15 39 1 30 16 19 1 31 16 40 1 32 17 20 1 33 17 21 2 34 18 20 1 35 18 41 1 36 19 22 2 37 19 23 1 38 20 24 2 39 21 25 1 40 21 42 1 41 22 26 1 42 22 43 1 43 23 27 2 44 23 44 1 45 24 28 1 46 24 45 1 47 25 28 2 48 25 46 1 49 26 29 2 50 26 47 1 51 27 29 1 52 27 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1