@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443446 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 6.0600 -0.0902 3.7054 S 1 noname -0.1140 2 O1 4.5088 -0.3392 3.4684 O.2 1 noname -0.1973 3 O2 6.5669 1.0688 4.6725 O.2 1 noname -0.1973 4 N1 6.7259 0.1737 2.1723 N.3 1 noname 0.0097 5 C1 6.7560 -1.5583 4.3295 C.2 1 noname 0.0186 6 C2 7.7360 1.1468 1.9523 C.3 1 noname 0.0293 7 C3 6.2109 -0.5042 1.0353 C.3 1 noname 0.0293 8 C4 8.0610 -1.5422 4.8545 C.2 1 noname 0.0173 9 C5 6.0369 -2.7713 4.3135 C.2 1 noname -0.0066 10 C6 7.2229 2.1769 0.9323 C.3 1 noname 0.0122 11 C7 5.7048 0.5328 0.0193 C.3 1 noname 0.0122 12 C8 8.6520 -2.7193 5.3566 C.2 1 noname -0.0047 13 C9 6.6098 -3.9453 4.8326 C.2 1 noname -0.0366 14 N2 6.7858 1.4889 -0.2996 N.3 1 noname -0.3036 15 N3 9.9390 -2.6942 5.7727 N.3 1 noname 0.0332 16 C10 7.9129 -3.9213 5.3556 C.2 1 noname -0.0243 17 C11 6.3168 2.4740 -1.2906 C.3 1 noname -0.0132 18 C12 10.9741 -2.7052 4.9007 C.2 1 noname 0.0983 19 N4 10.7660 -2.8521 3.5757 N.2 1 noname -0.2013 20 N5 12.2461 -2.5651 5.3297 N.2 1 noname -0.2171 21 C13 11.7390 -2.8731 2.6327 C.2 1 noname 0.0753 22 C14 13.2861 -2.5551 4.4597 C.2 1 noname 0.0554 23 C15 13.0741 -2.7010 3.0757 C.2 1 noname 0.0393 24 C16 11.3229 -3.0851 1.2906 C.2 1 noname 0.0184 25 C17 14.1021 -2.6590 2.2827 C.1 1 noname 0.0775 26 S2 12.4440 -3.2530 -0.0213 S.3 1 noname -0.2065 27 C18 9.9978 -3.2161 0.8396 C.2 1 noname 0.0523 28 N6 15.0121 -2.6209 1.5817 N.1 1 noname -0.1798 29 C19 11.0918 -3.5090 -1.0693 C.2 1 noname 0.1009 30 N7 9.8968 -3.4510 -0.4753 N.2 1 noname -0.2247 31 C20 8.7817 -3.1110 1.6567 C.3 1 noname 0.0446 32 N8 11.2108 -3.7489 -2.3874 N.3 1 noname -0.0820 33 C21 12.4728 -3.8189 -3.0254 C.3 1 noname -0.0094 34 H1 7.9999 1.6559 2.8784 H 1 noname 0.0458 35 H2 8.6260 0.6588 1.5504 H 1 noname 0.0458 36 H3 7.0039 -1.0931 0.5753 H 1 noname 0.0458 37 H4 5.3928 -1.1662 1.3193 H 1 noname 0.0458 38 H5 8.5920 -0.6701 4.8486 H 1 noname 0.0656 39 H6 5.0887 -2.7942 3.9335 H 1 noname 0.0639 40 H7 8.0289 2.8730 0.6973 H 1 noname 0.0444 41 H8 6.3908 2.7340 1.3694 H 1 noname 0.0444 42 H9 4.8447 1.0599 0.4384 H 1 noname 0.0444 43 H10 5.3947 0.0138 -0.8886 H 1 noname 0.0444 44 H11 6.0817 -4.8193 4.8196 H 1 noname 0.0623 45 H12 10.1260 -2.6252 6.7198 H 1 noname 0.1373 46 H13 8.3349 -4.7803 5.7097 H 1 noname 0.0639 47 H14 5.9937 1.9610 -2.1976 H 1 noname 0.0394 48 H15 5.4806 3.0541 -0.8905 H 1 noname 0.0394 49 H16 7.1328 3.1531 -1.5476 H 1 noname 0.0394 50 H17 14.2271 -2.4330 4.8308 H 1 noname 0.0855 51 H18 7.8956 -3.2480 1.0327 H 1 noname 0.0296 52 H19 8.7816 -3.8830 2.4308 H 1 noname 0.0296 53 H20 8.7356 -2.1219 2.1198 H 1 noname 0.0296 54 H21 10.4057 -3.8819 -2.9113 H 1 noname 0.1301 55 H22 13.0638 -4.6329 -2.5993 H 1 noname 0.0396 56 H23 13.0088 -2.8738 -2.9013 H 1 noname 0.0396 57 H24 12.3247 -4.0059 -4.0884 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 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 34 1 11 6 35 1 12 7 11 1 13 7 36 1 14 7 37 1 15 8 12 1 16 8 38 1 17 9 13 2 18 9 39 1 19 10 14 1 20 10 40 1 21 10 41 1 22 11 14 1 23 11 42 1 24 11 43 1 25 12 15 1 26 12 16 2 27 13 16 1 28 13 44 1 29 14 17 1 30 15 18 1 31 15 45 1 32 16 46 1 33 17 47 1 34 17 48 1 35 17 49 1 36 18 19 2 37 18 20 1 38 19 21 1 39 20 22 2 40 21 23 2 41 21 24 1 42 22 23 1 43 22 50 1 44 23 25 1 45 24 26 1 46 24 27 2 47 25 28 3 48 26 29 1 49 27 30 1 50 27 31 1 51 29 32 1 52 29 30 2 53 31 51 1 54 31 52 1 55 31 53 1 56 32 33 1 57 32 54 1 58 33 55 1 59 33 56 1 60 33 57 1 @SUBSTRUCTURE 1 noname 1