@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446167 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 5.7860 -12.7598 3.5579 O.2 1 noname -0.2922 2 C1 5.4610 -11.6427 3.0999 C.2 1 noname 0.0279 3 N1 4.3099 -11.1326 3.5600 N.3 1 noname -0.0838 4 C2 6.2549 -11.0077 2.1190 C.2 1 noname 0.0321 5 C3 7.3609 -11.5726 1.4890 C.2 1 noname -0.0005 6 C4 6.1199 -9.7496 1.5180 C.2 1 noname 0.0549 7 N2 7.8049 -10.7046 0.5650 N.3 1 noname -0.0152 8 N3 7.8879 -12.7836 1.7450 N.3 1 noname -0.1245 9 N4 7.0738 -9.6365 0.5760 N.2 1 noname -0.3392 10 C5 5.2348 -8.6855 1.8000 C.2 1 noname -0.0223 11 C6 8.9168 -10.8765 -0.3039 C.3 1 noname -0.0197 12 C7 5.0018 -8.2515 3.1231 C.2 1 noname -0.0166 13 C8 4.6328 -7.9805 0.7370 C.2 1 noname -0.0227 14 C9 9.9798 -9.7914 -0.0488 C.3 1 noname -0.0211 15 C10 4.1537 -7.1564 3.3871 C.2 1 noname -0.0408 16 C11 3.7837 -6.8894 0.9861 C.2 1 noname -0.0350 17 C12 10.5108 -9.8664 1.3931 C.3 1 noname -0.0359 18 C13 11.1528 -9.9594 -1.0298 C.3 1 noname -0.0359 19 C14 3.5367 -6.4693 2.3082 C.2 1 noname -0.0201 20 C15 3.9177 -6.7293 4.7082 C.2 1 noname -0.0366 21 C16 11.6187 -8.8243 1.6022 C.3 1 noname -0.0018 22 C17 12.2388 -8.9124 -0.7388 C.3 1 noname -0.0018 23 C18 2.6946 -5.3703 2.5722 C.2 1 noname -0.0147 24 C19 3.0776 -5.6313 4.9572 C.2 1 noname -0.0255 25 N5 12.7227 -9.0513 0.6492 N.3 1 noname -0.3062 26 C20 2.4606 -4.9432 3.8923 C.2 1 noname 0.0048 27 C21 13.8027 -8.0812 0.8993 C.3 1 noname -0.0133 28 O2 1.6385 -3.8651 4.0594 O.3 1 noname -0.2747 29 C22 1.3525 -3.3071 5.3454 C.3 1 noname 0.0505 30 C23 0.4234 -2.1030 5.1675 C.3 1 noname -0.0410 31 H1 3.9698 -10.2946 3.2170 H 1 noname 0.1274 32 H2 3.8058 -11.6236 4.2261 H 1 noname 0.1274 33 H3 7.4908 -13.3456 2.4311 H 1 noname 0.1256 34 H4 8.6598 -13.0936 1.2481 H 1 noname 0.1256 35 H5 8.5668 -10.7975 -1.3338 H 1 noname 0.0493 36 H6 9.3718 -11.8595 -0.1678 H 1 noname 0.0493 37 H7 5.4617 -8.7294 3.9012 H 1 noname 0.0636 38 H8 4.8057 -8.2614 -0.2308 H 1 noname 0.0629 39 H9 9.5277 -8.8114 -0.2088 H 1 noname 0.0320 40 H10 3.3547 -6.4013 0.1981 H 1 noname 0.0629 41 H11 10.9127 -10.8623 1.5862 H 1 noname 0.0283 42 H12 9.6997 -9.6673 2.0942 H 1 noname 0.0283 43 H13 11.5797 -10.9574 -0.9238 H 1 noname 0.0283 44 H14 10.7947 -9.8304 -2.0518 H 1 noname 0.0283 45 H15 4.3546 -7.2113 5.4952 H 1 noname 0.0630 46 H16 11.2027 -7.8243 1.4692 H 1 noname 0.0430 47 H17 11.9937 -8.9183 2.6232 H 1 noname 0.0430 48 H18 13.0657 -9.0713 -1.4308 H 1 noname 0.0430 49 H19 11.8297 -7.9133 -0.8988 H 1 noname 0.0430 50 H20 2.2476 -4.8692 1.8023 H 1 noname 0.0656 51 H21 2.9185 -5.3352 5.9203 H 1 noname 0.0650 52 H22 14.6256 -8.2611 0.2073 H 1 noname 0.0394 53 H23 13.4386 -7.0611 0.7653 H 1 noname 0.0394 54 H24 14.1727 -8.1982 1.9183 H 1 noname 0.0394 55 H25 0.8564 -4.0480 5.9755 H 1 noname 0.0568 56 H26 2.2734 -2.9750 5.8255 H 1 noname 0.0568 57 H27 0.2034 -1.6649 6.1415 H 1 noname 0.0254 58 H28 0.9084 -1.3569 4.5375 H 1 noname 0.0254 59 H29 -0.5066 -2.4240 4.6965 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 31 1 5 3 32 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 33 1 15 8 34 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 35 1 20 11 36 1 21 12 15 1 22 12 37 1 23 13 16 2 24 13 38 1 25 14 17 1 26 14 18 1 27 14 39 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 40 1 32 17 21 1 33 17 41 1 34 17 42 1 35 18 22 1 36 18 43 1 37 18 44 1 38 19 23 2 39 20 24 1 40 20 45 1 41 21 25 1 42 21 46 1 43 21 47 1 44 22 25 1 45 22 48 1 46 22 49 1 47 23 26 1 48 23 50 1 49 24 26 2 50 24 51 1 51 25 27 1 52 26 28 1 53 27 52 1 54 27 53 1 55 27 54 1 56 28 29 1 57 29 30 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @SUBSTRUCTURE 1 noname 1