@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440151 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 4.9860 -3.5338 0.6336 S.3 1 noname -0.1937 2 C1 5.7320 -5.0788 0.3757 C.2 1 noname 0.0708 3 C2 6.5420 -2.8208 0.3817 C.2 1 noname 0.0488 4 N1 7.0540 -5.0177 0.1397 N.2 1 noname -0.2163 5 C3 5.0079 -6.2877 0.4177 C.2 1 noname -0.0265 6 C4 7.5349 -3.7677 0.1437 C.2 1 noname 0.0340 7 C5 6.7369 -1.3648 0.4267 C.3 1 noname 0.0416 8 C6 5.6409 -7.5266 0.1768 C.2 1 noname 0.0139 9 C7 3.6269 -6.2806 0.7028 C.2 1 noname -0.0261 10 C8 8.9599 -3.4926 -0.0701 C.3 1 noname 0.0447 11 C9 7.0209 -0.7777 -0.9691 C.3 1 noname -0.0512 12 C10 4.9139 -8.7296 0.2088 C.2 1 noname 0.0363 13 C11 2.9009 -7.4816 0.7509 C.2 1 noname -0.0112 14 S2 9.9298 -4.3646 1.1748 S.3 1 noname -0.0320 15 C12 7.2198 0.7392 -0.8761 C.3 1 noname -0.0650 16 O1 5.5898 -9.8865 -0.0310 O.3 1 noname -0.2622 17 C13 3.5358 -8.7175 0.5099 C.2 1 noname 0.0402 18 C14 11.5688 -3.9615 0.7839 C.2 1 noname 0.0777 19 C15 5.2658 -10.6555 -1.1930 C.3 1 noname 0.0819 20 O2 2.8838 -9.9164 0.5660 O.3 1 noname -0.2657 21 N2 11.8607 -3.1525 -0.2630 N.2 1 noname -0.2615 22 N3 12.5787 -4.4605 1.5349 N.2 1 noname -0.2615 23 C16 6.2167 -11.8544 -1.2709 C.3 1 noname 0.1133 24 C17 1.4887 -10.0284 0.8611 C.3 1 noname 0.0424 25 C18 13.1377 -2.8314 -0.5760 C.2 1 noname 0.0379 26 C19 13.8727 -4.1704 1.2650 C.2 1 noname 0.0379 27 F1 5.9407 -12.6063 -2.3848 F 1 noname -0.2483 28 N4 13.3696 -2.0284 -1.6219 N.3 1 noname -0.1151 29 C20 14.1987 -3.3364 0.1870 C.2 1 noname -0.0235 30 N5 14.8326 -4.6914 2.0400 N.3 1 noname -0.1151 31 H1 5.8249 -0.9077 0.8118 H 1 noname 0.0325 32 H2 7.5569 -1.1267 1.1058 H 1 noname 0.0325 33 H3 6.6408 -7.5616 -0.0320 H 1 noname 0.0658 34 H4 3.1369 -5.4036 0.8829 H 1 noname 0.0630 35 H5 9.1728 -2.4266 0.0038 H 1 noname 0.0451 36 H6 9.2459 -3.8456 -1.0621 H 1 noname 0.0451 37 H7 7.9198 -1.2227 -1.3951 H 1 noname 0.0267 38 H8 6.1769 -0.9817 -1.6311 H 1 noname 0.0267 39 H9 1.9048 -7.4505 0.9679 H 1 noname 0.0651 40 H10 7.4227 1.1403 -1.8690 H 1 noname 0.0230 41 H11 6.3188 1.2062 -0.4770 H 1 noname 0.0230 42 H12 8.0637 0.9613 -0.2210 H 1 noname 0.0230 43 H13 4.2387 -11.0204 -1.1399 H 1 noname 0.0599 44 H14 5.3867 -10.0444 -2.0899 H 1 noname 0.0599 45 H15 7.2457 -11.4983 -1.3229 H 1 noname 0.0648 46 H16 6.0957 -12.4723 -0.3808 H 1 noname 0.0648 47 H17 1.2097 -11.0813 0.8461 H 1 noname 0.0535 48 H18 1.2777 -9.6213 1.8521 H 1 noname 0.0535 49 H19 0.8997 -9.4963 0.1121 H 1 noname 0.0535 50 H20 14.2776 -1.7873 -1.8619 H 1 noname 0.1257 51 H21 12.6246 -1.6873 -2.1409 H 1 noname 0.1257 52 H22 15.1686 -3.1063 -0.0328 H 1 noname 0.0689 53 H23 14.5906 -5.2663 2.7821 H 1 noname 0.1257 54 H24 15.7656 -4.4953 1.8620 H 1 noname 0.1257 @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 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 31 1 13 7 32 1 14 8 12 1 15 8 33 1 16 9 13 2 17 9 34 1 18 10 14 1 19 10 35 1 20 10 36 1 21 11 15 1 22 11 37 1 23 11 38 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 39 1 28 14 18 1 29 15 40 1 30 15 41 1 31 15 42 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 43 1 38 19 44 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 28 1 49 25 29 2 50 26 30 1 51 26 29 1 52 28 50 1 53 28 51 1 54 29 52 1 55 30 53 1 56 30 54 1 @SUBSTRUCTURE 1 noname 1