@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440116 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 15.0512 -24.7762 5.3899 S 1 noname -0.1176 2 O1 14.6152 -23.2642 5.6210 O.2 1 noname -0.1983 3 O2 14.7492 -25.9391 6.4309 O.2 1 noname -0.1983 4 N1 16.7072 -24.6472 5.1190 N.3 1 noname 0.0023 5 C1 14.4392 -25.3032 3.8520 C.2 1 noname 0.0242 6 C2 17.6841 -24.9681 6.0940 C.3 1 noname 0.0274 7 C3 13.6591 -24.4381 3.0561 C.2 1 noname 0.0414 8 C4 14.7311 -26.6091 3.4020 C.2 1 noname 0.0280 9 C5 17.3521 -24.2801 7.4300 C.3 1 noname -0.0461 10 C6 17.7921 -26.4911 6.2831 C.3 1 noname -0.0461 11 C7 19.0351 -24.4411 5.5831 C.3 1 noname -0.0461 12 C8 13.1771 -24.8991 1.8161 C.2 1 noname 0.0126 13 C9 14.2511 -27.0651 2.1581 C.2 1 noname -0.0052 14 C10 13.4770 -26.1890 1.3822 C.2 1 noname 0.0283 15 C11 12.3960 -24.2780 0.8302 C.2 1 noname 0.0489 16 N2 12.9050 -26.3809 0.1923 N.3 1 noname -0.1307 17 C12 12.2430 -25.2659 -0.1647 C.2 1 noname 0.1002 18 C13 11.8780 -22.9769 0.9452 C.2 1 noname 0.0038 19 O3 11.5450 -25.2218 -1.1986 O.2 1 noname -0.2755 20 C14 11.2349 -22.1659 -0.0206 C.2 1 noname -0.0320 21 C15 10.6269 -20.9369 0.2453 C.2 1 noname -0.0189 22 C16 11.0949 -22.3319 -1.4016 C.2 1 noname -0.1008 23 C17 10.1349 -20.4268 -0.9566 C.2 1 noname -0.0906 24 C18 10.4618 -20.2259 1.4483 C.2 1 noname -0.0032 25 N3 10.4328 -21.2908 -1.9435 N.3 1 noname -0.0697 26 C19 9.4658 -19.1908 -0.9935 C.2 1 noname -0.0314 27 C20 9.7958 -18.9838 1.4314 C.2 1 noname 0.0096 28 C21 10.1428 -21.1658 -3.3314 C.3 1 noname -0.0693 29 C22 9.2998 -18.4738 0.2064 C.2 1 noname -0.0155 30 O4 9.6697 -18.3358 2.6274 O.3 1 noname -0.2765 31 C23 9.0297 -17.0627 2.7485 C.3 1 noname 0.0423 32 H1 16.9991 -24.2421 4.2890 H 1 noname 0.1448 33 H2 13.4491 -23.4930 3.3801 H 1 noname 0.0646 34 H3 15.2951 -27.2291 3.9841 H 1 noname 0.0639 35 H4 18.1510 -24.4641 8.1481 H 1 noname 0.0249 36 H5 17.2490 -23.2051 7.2771 H 1 noname 0.0249 37 H6 16.4191 -24.6731 7.8341 H 1 noname 0.0249 38 H7 18.6260 -26.7200 6.9471 H 1 noname 0.0249 39 H8 16.8800 -26.8910 6.7241 H 1 noname 0.0249 40 H9 17.9620 -26.9720 5.3191 H 1 noname 0.0249 41 H10 19.8190 -24.6620 6.3091 H 1 noname 0.0249 42 H11 19.2860 -24.9171 4.6341 H 1 noname 0.0249 43 H12 18.9820 -23.3610 5.4371 H 1 noname 0.0249 44 H13 14.4590 -28.0090 1.8321 H 1 noname 0.0640 45 H14 12.9369 -27.2009 -0.3236 H 1 noname 0.1374 46 H15 11.9909 -22.5439 1.8632 H 1 noname 0.0637 47 H16 11.4758 -23.0978 -1.9505 H 1 noname 0.0797 48 H17 10.8188 -20.5998 2.3284 H 1 noname 0.0657 49 H18 9.1088 -18.8147 -1.8714 H 1 noname 0.0643 50 H19 9.5317 -22.0108 -3.6534 H 1 noname 0.0436 51 H20 11.0747 -21.1648 -3.8994 H 1 noname 0.0436 52 H21 9.6027 -20.2448 -3.5484 H 1 noname 0.0436 53 H22 8.8167 -17.5767 0.1845 H 1 noname 0.0650 54 H23 9.0597 -16.7517 3.7925 H 1 noname 0.0535 55 H24 9.5506 -16.3187 2.1435 H 1 noname 0.0535 56 H25 7.9887 -17.1307 2.4316 H 1 noname 0.0535 @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 10 1 11 6 11 1 12 7 12 1 13 7 33 1 14 8 13 2 15 8 34 1 16 9 35 1 17 9 36 1 18 9 37 1 19 10 38 1 20 10 39 1 21 10 40 1 22 11 41 1 23 11 42 1 24 11 43 1 25 12 14 2 26 12 15 1 27 13 14 1 28 13 44 1 29 14 16 1 30 15 17 1 31 15 18 2 32 16 17 1 33 16 45 1 34 17 19 2 35 18 20 1 36 18 46 1 37 20 21 1 38 20 22 2 39 21 23 2 40 21 24 1 41 22 25 1 42 22 47 1 43 23 26 1 44 23 25 1 45 24 27 2 46 24 48 1 47 25 28 1 48 26 29 2 49 26 49 1 50 27 30 1 51 27 29 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 30 31 1 57 31 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1