@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442160 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 21.1186 -10.5662 -0.9817 S 1 noname -0.0607 2 O1 21.1796 -11.8631 -1.8996 O.2 1 noname -0.1931 3 O2 21.9265 -9.2302 -1.2777 O.2 1 noname -0.1931 4 N1 19.4996 -10.2052 -0.6757 N.3 1 noname 0.0126 5 C1 21.7285 -11.1241 0.6152 C.3 1 noname 0.0604 6 C2 19.0716 -8.8722 -0.4466 C.3 1 noname 0.0439 7 C3 18.5106 -11.2221 -0.6957 C.3 1 noname 0.0398 8 C4 18.0106 -8.5122 -1.5036 C.3 1 noname 0.0846 9 C5 17.4536 -10.8571 -1.7486 C.3 1 noname 0.0613 10 O3 16.9976 -9.5220 -1.5245 O.3 1 noname -0.3740 11 C6 17.3806 -7.1412 -1.2145 C.3 1 noname 0.0306 12 N2 16.6165 -7.1861 -0.0195 N.3 1 noname -0.0679 13 C7 15.9805 -6.1111 0.4794 C.2 1 noname 0.0799 14 N3 16.0465 -4.9041 -0.1295 N.2 1 noname -0.2489 15 N4 15.2565 -6.2331 1.6154 N.2 1 noname -0.2684 16 C8 15.4105 -3.8091 0.3565 C.2 1 noname 0.0370 17 C9 14.5955 -5.1831 2.1614 C.2 1 noname 0.0123 18 N5 15.4794 -2.6011 -0.2544 N.3 1 noname 0.0168 19 C10 14.6555 -3.9270 1.5334 C.2 1 noname -0.0330 20 C11 13.8185 -5.3900 3.3974 C.3 1 noname 0.0634 21 C12 16.1693 -2.3371 -1.3892 C.2 1 noname -0.0356 22 C13 14.3584 -4.6370 4.5504 C.2 1 noname -0.0535 23 N6 16.9092 -3.1760 -2.1332 N.3 1 noname -0.0154 24 C14 16.2382 -1.1041 -2.0131 C.2 1 noname 0.0132 25 C15 15.6343 -4.9429 5.0704 C.2 1 noname -0.0570 26 C16 13.6014 -3.6120 5.1544 C.2 1 noname -0.0570 27 N7 17.4281 -2.5720 -3.1561 N.2 1 noname -0.3087 28 C17 17.0441 -1.2830 -3.1290 C.2 1 noname 0.0412 29 C18 16.1462 -4.2319 6.1694 C.2 1 noname -0.0613 30 C19 14.1123 -2.9000 6.2534 C.2 1 noname -0.0613 31 C20 17.3961 -0.3000 -4.0640 C.2 1 noname 0.0640 32 C21 15.3852 -3.2099 6.7604 C.2 1 noname -0.0629 33 O4 16.9880 0.9938 -4.0259 O.3 1 noname -0.3532 34 C22 18.2130 -0.4840 -5.1749 C.2 1 noname 0.0176 35 C23 17.5310 1.6308 -5.0898 C.2 1 noname 0.0426 36 C24 18.2989 0.7369 -5.8228 C.2 1 noname 0.0047 37 H1 22.7814 -11.3901 0.5252 H 1 noname 0.0440 38 H2 21.6145 -10.3241 1.3452 H 1 noname 0.0440 39 H3 21.1585 -11.9960 0.9362 H 1 noname 0.0440 40 H4 19.9075 -8.1762 -0.5146 H 1 noname 0.0472 41 H5 18.6356 -8.8061 0.5513 H 1 noname 0.0472 42 H6 18.9526 -12.1890 -0.9376 H 1 noname 0.0469 43 H7 18.0376 -11.2831 0.2853 H 1 noname 0.0469 44 H8 18.4925 -8.4731 -2.4825 H 1 noname 0.0630 45 H9 17.8916 -10.9310 -2.7445 H 1 noname 0.0580 46 H10 16.6116 -11.5460 -1.6755 H 1 noname 0.0580 47 H11 18.1735 -6.3971 -1.1245 H 1 noname 0.0460 48 H12 16.7325 -6.8701 -2.0495 H 1 noname 0.0460 49 H13 16.5385 -8.0300 0.4514 H 1 noname 0.1313 50 H14 14.9974 -1.8651 0.1536 H 1 noname 0.1370 51 H15 14.1634 -3.1230 1.9244 H 1 noname 0.0675 52 H16 13.8214 -6.4519 3.6504 H 1 noname 0.0381 53 H17 12.7825 -5.1019 3.2015 H 1 noname 0.0381 54 H18 17.0372 -4.1159 -1.9271 H 1 noname 0.1766 55 H19 15.7892 -0.2381 -1.7121 H 1 noname 0.0678 56 H20 16.1932 -5.6848 4.6475 H 1 noname 0.0625 57 H21 12.6754 -3.3789 4.7935 H 1 noname 0.0625 58 H22 17.0701 -4.4588 6.5385 H 1 noname 0.0622 59 H23 13.5583 -2.1590 6.6835 H 1 noname 0.0622 60 H24 15.7571 -2.6929 7.5585 H 1 noname 0.0622 61 H25 18.6659 -1.3529 -5.4608 H 1 noname 0.0651 62 H26 17.3969 2.6169 -5.3178 H 1 noname 0.0900 63 H27 18.8229 0.9390 -6.6737 H 1 noname 0.0644 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 37 1 8 5 38 1 9 5 39 1 10 6 8 1 11 6 40 1 12 6 41 1 13 7 9 1 14 7 42 1 15 7 43 1 16 8 10 1 17 8 11 1 18 8 44 1 19 9 10 1 20 9 45 1 21 9 46 1 22 11 12 1 23 11 47 1 24 11 48 1 25 12 13 1 26 12 49 1 27 13 14 2 28 13 15 1 29 14 16 1 30 15 17 2 31 16 18 1 32 16 19 2 33 17 20 1 34 17 19 1 35 18 21 1 36 18 50 1 37 19 51 1 38 20 22 1 39 20 52 1 40 20 53 1 41 21 23 1 42 21 24 2 43 22 25 2 44 22 26 1 45 23 27 1 46 23 54 1 47 24 28 1 48 24 55 1 49 25 29 1 50 25 56 1 51 26 30 2 52 26 57 1 53 27 28 2 54 28 31 1 55 29 32 2 56 29 58 1 57 30 32 1 58 30 59 1 59 31 33 1 60 31 34 2 61 32 60 1 62 33 35 1 63 34 36 1 64 34 61 1 65 35 36 2 66 35 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1