@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442141 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 13.6946 -5.0305 -0.2690 S.3 1 noname -0.1792 2 C1 12.2135 -5.2725 -1.1490 C.2 1 noname 0.1025 3 C2 13.2235 -6.3836 0.6950 C.2 1 noname 0.0523 4 N1 11.4434 -6.2915 -0.7279 N.2 1 noname -0.1951 5 N2 11.8074 -4.5234 -2.1970 N.3 1 noname 0.0526 6 N3 13.9205 -6.9135 1.7310 N.2 1 noname -0.2136 7 C3 11.9994 -6.9256 0.3100 C.2 1 noname 0.0963 8 C4 12.4794 -3.4773 -2.7320 C.2 1 noname 0.0378 9 C5 13.4514 -7.9856 2.4251 C.2 1 noname 0.0054 10 C6 11.4823 -8.0316 1.0031 C.2 1 noname 0.0143 11 N4 13.6734 -3.0522 -2.2500 N.2 1 noname -0.2461 12 C7 11.9164 -2.8112 -3.8310 C.2 1 noname -0.0305 13 C8 12.2183 -8.5685 2.0752 C.2 1 noname -0.0074 14 C9 14.3484 -2.0111 -2.7910 C.2 1 noname 0.0804 15 C10 12.6243 -1.7331 -4.3910 C.2 1 noname 0.0128 16 N5 13.8133 -1.3671 -3.8520 N.2 1 noname -0.2659 17 N6 15.5304 -1.5970 -2.2929 N.3 1 noname -0.0675 18 C11 12.0962 -0.9860 -5.5470 C.3 1 noname 0.0635 19 C12 16.1654 -2.2040 -1.1748 C.3 1 noname 0.0144 20 C13 12.9402 -1.1530 -6.7490 C.2 1 noname -0.0535 21 C14 17.3164 -1.2970 -0.7067 C.3 1 noname -0.0348 22 C15 16.7254 -3.5941 -1.5357 C.3 1 noname -0.0348 23 C16 13.0202 -2.4040 -7.3970 C.2 1 noname -0.0570 24 C17 13.6632 -0.0619 -7.2770 C.2 1 noname -0.0570 25 C18 18.0224 -1.9139 0.5113 C.3 1 noname -0.0255 26 C19 17.4234 -4.2201 -0.3176 C.3 1 noname -0.0255 27 C20 13.8132 -2.5640 -8.5470 C.2 1 noname -0.0613 28 C21 14.4562 -0.2209 -8.4270 C.2 1 noname -0.0613 29 C22 18.5614 -3.3120 0.1723 C.3 1 noname 0.0542 30 C23 14.5312 -1.4719 -9.0610 C.2 1 noname -0.0629 31 O1 19.1534 -3.8790 1.3314 O.3 1 noname -0.3930 32 H1 10.9593 -4.7624 -2.6030 H 1 noname 0.1381 33 H2 13.9944 -8.3665 3.2002 H 1 noname 0.0839 34 H3 10.5872 -8.4386 0.7331 H 1 noname 0.0646 35 H4 11.0183 -3.1052 -4.2180 H 1 noname 0.0675 36 H5 11.8623 -9.3725 2.5932 H 1 noname 0.0639 37 H6 15.9504 -0.8260 -2.7029 H 1 noname 0.1315 38 H7 12.0402 0.0670 -5.2630 H 1 noname 0.0381 39 H8 11.0831 -1.3160 -5.7880 H 1 noname 0.0381 40 H9 15.4493 -2.3010 -0.3557 H 1 noname 0.0469 41 H10 18.0384 -1.1689 -1.5147 H 1 noname 0.0283 42 H11 16.9183 -0.3199 -0.4277 H 1 noname 0.0283 43 H12 15.9163 -4.2531 -1.8507 H 1 noname 0.0283 44 H13 17.4414 -3.4990 -2.3527 H 1 noname 0.0283 45 H14 12.4991 -3.2020 -7.0309 H 1 noname 0.0625 46 H15 13.6142 0.8501 -6.8229 H 1 noname 0.0625 47 H16 18.8514 -1.2709 0.8103 H 1 noname 0.0293 48 H17 17.3153 -1.9889 1.3393 H 1 noname 0.0293 49 H18 17.8303 -5.1920 -0.5976 H 1 noname 0.0293 50 H19 16.6963 -4.3580 0.4833 H 1 noname 0.0293 51 H20 13.8651 -3.4730 -9.0080 H 1 noname 0.0622 52 H21 14.9762 0.5731 -8.8010 H 1 noname 0.0622 53 H22 19.3194 -3.2280 -0.6086 H 1 noname 0.0600 54 H23 15.1072 -1.5878 -9.8960 H 1 noname 0.0622 55 H24 19.5313 -4.7730 1.1975 H 1 noname 0.2104 @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 7 1 8 5 8 1 9 5 32 1 10 6 9 1 11 7 10 2 12 8 11 2 13 8 12 1 14 9 13 2 15 9 33 1 16 10 13 1 17 10 34 1 18 11 14 1 19 12 15 2 20 12 35 1 21 13 36 1 22 14 16 2 23 14 17 1 24 15 18 1 25 15 16 1 26 17 19 1 27 17 37 1 28 18 20 1 29 18 38 1 30 18 39 1 31 19 21 1 32 19 22 1 33 19 40 1 34 20 23 2 35 20 24 1 36 21 25 1 37 21 41 1 38 21 42 1 39 22 26 1 40 22 43 1 41 22 44 1 42 23 27 1 43 23 45 1 44 24 28 2 45 24 46 1 46 25 29 1 47 25 47 1 48 25 48 1 49 26 29 1 50 26 49 1 51 26 50 1 52 27 30 2 53 27 51 1 54 28 30 1 55 28 52 1 56 29 31 1 57 29 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1