@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443450 52 54 1 SMALL USER_CHARGES @ATOM 1 S1 15.7165 -8.1986 2.6978 S 1 noname -0.1176 2 O1 17.3034 -8.2226 2.5948 O.2 1 noname -0.1984 3 O2 14.9434 -8.8896 3.9028 O.2 1 noname -0.1984 4 N1 15.3854 -6.5616 2.8898 N.3 1 noname 0.0003 5 C1 15.0524 -8.7046 1.1738 C.2 1 noname 0.0184 6 C2 15.8734 -5.8815 4.0259 C.3 1 noname 0.0369 7 C3 13.8724 -9.4685 1.1279 C.2 1 noname 0.0169 8 C4 15.6924 -8.3505 -0.0260 C.2 1 noname -0.0070 9 C5 15.6513 -4.3715 3.8800 C.3 1 noname 0.0602 10 C6 13.3183 -9.8605 -0.1060 C.2 1 noname -0.0049 11 C7 15.1523 -8.7495 -1.2620 C.2 1 noname -0.0367 12 O3 14.2782 -4.0964 3.6140 O.3 1 noname -0.3831 13 N2 12.1313 -10.5124 -0.1269 N.3 1 noname 0.0332 14 C8 13.9673 -9.5064 -1.3039 C.2 1 noname -0.0246 15 C9 13.9472 -2.7434 3.3161 C.3 1 noname 0.0356 16 C10 10.9562 -9.8734 0.0941 C.2 1 noname 0.0983 17 N3 10.9032 -8.5293 0.2311 N.2 1 noname -0.2013 18 N4 9.8012 -10.5663 0.1991 N.2 1 noname -0.2171 19 C11 9.7811 -7.8112 0.4731 C.2 1 noname 0.0753 20 C12 8.6231 -9.9412 0.4532 C.2 1 noname 0.0554 21 C13 8.5710 -8.5382 0.6072 C.2 1 noname 0.0393 22 C14 9.9380 -6.3982 0.5752 C.2 1 noname 0.0184 23 C15 7.4240 -7.9842 0.8582 C.1 1 noname 0.0775 24 S2 8.6390 -5.3121 0.9553 S.3 1 noname -0.2065 25 C16 11.1400 -5.6981 0.3813 C.2 1 noname 0.0523 26 N5 6.4079 -7.4961 1.0793 N.1 1 noname -0.1798 27 C17 9.7670 -4.0061 0.8393 C.2 1 noname 0.1009 28 N6 11.0150 -4.3771 0.5313 N.2 1 noname -0.2247 29 C18 12.4540 -6.2581 0.0373 C.3 1 noname 0.0446 30 N7 9.4289 -2.7190 1.0403 N.3 1 noname -0.0820 31 C19 10.3749 -1.6690 0.9184 C.3 1 noname -0.0094 32 H1 14.8704 -6.0795 2.2259 H 1 noname 0.1443 33 H2 15.3604 -6.2495 4.9150 H 1 noname 0.0466 34 H3 16.9434 -6.0705 4.1210 H 1 noname 0.0466 35 H4 13.3993 -9.7215 1.9949 H 1 noname 0.0656 36 H5 16.5493 -7.7975 0.0009 H 1 noname 0.0639 37 H6 15.9543 -3.8724 4.8030 H 1 noname 0.0580 38 H7 16.2653 -4.0024 3.0560 H 1 noname 0.0580 39 H8 15.6183 -8.4854 -2.1309 H 1 noname 0.0623 40 H9 12.1242 -11.4734 -0.2599 H 1 noname 0.1373 41 H10 13.5732 -9.7864 -2.2039 H 1 noname 0.0639 42 H11 12.8721 -2.6633 3.1561 H 1 noname 0.0529 43 H12 14.2362 -2.0973 4.1471 H 1 noname 0.0529 44 H13 14.4682 -2.4263 2.4111 H 1 noname 0.0529 45 H14 7.7741 -10.5122 0.5332 H 1 noname 0.0855 46 H15 13.1879 -5.4610 -0.0716 H 1 noname 0.0296 47 H16 12.7829 -6.9250 0.8304 H 1 noname 0.0296 48 H17 12.3919 -6.8040 -0.9036 H 1 noname 0.0296 49 H18 8.5119 -2.5059 1.2734 H 1 noname 0.1301 50 H19 9.8928 -0.7139 1.1264 H 1 noname 0.0396 51 H20 11.1898 -1.8169 1.6275 H 1 noname 0.0396 52 H21 10.7819 -1.6469 -0.0945 H 1 noname 0.0396 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 32 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 33 1 11 6 34 1 12 7 10 1 13 7 35 1 14 8 11 2 15 8 36 1 16 9 12 1 17 9 37 1 18 9 38 1 19 10 13 1 20 10 14 2 21 11 14 1 22 11 39 1 23 12 15 1 24 13 16 1 25 13 40 1 26 14 41 1 27 15 42 1 28 15 43 1 29 15 44 1 30 16 17 2 31 16 18 1 32 17 19 1 33 18 20 2 34 19 21 2 35 19 22 1 36 20 21 1 37 20 45 1 38 21 23 1 39 22 24 1 40 22 25 2 41 23 26 3 42 24 27 1 43 25 28 1 44 25 29 1 45 27 30 1 46 27 28 2 47 29 46 1 48 29 47 1 49 29 48 1 50 30 31 1 51 30 49 1 52 31 50 1 53 31 51 1 54 31 52 1 @SUBSTRUCTURE 1 noname 1