@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442819 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 14.1341 -10.0816 6.6546 O.2 1 noname -0.2580 2 C1 13.4181 -9.5635 5.8067 C.2 1 noname 0.0889 3 O2 12.2460 -9.0364 6.1727 O.3 1 noname -0.2041 4 C2 13.8090 -9.5204 4.4787 C.2 1 noname 0.0015 5 C3 11.8529 -9.0344 7.5478 C.3 1 noname 0.0818 6 C4 13.1240 -8.7004 3.5557 C.2 1 noname 0.0088 7 C5 14.8980 -10.2904 4.0127 C.2 1 noname -0.0037 8 C6 10.5358 -8.3903 7.6778 C.2 1 noname -0.0434 9 C7 13.4999 -8.6423 2.1947 C.2 1 noname -0.0212 10 C8 15.2890 -10.2404 2.6657 C.2 1 noname -0.0380 11 C9 9.4277 -9.1003 8.1849 C.2 1 noname -0.0497 12 C10 10.3718 -7.0442 7.2909 C.2 1 noname -0.0497 13 C11 12.8089 -7.7962 1.2877 C.2 1 noname -0.0156 14 C12 14.5959 -9.4193 1.7627 C.2 1 noname -0.0206 15 C13 8.1747 -8.4742 8.3010 C.2 1 noname -0.0585 16 C14 9.1187 -6.4182 7.4059 C.2 1 noname -0.0585 17 C15 12.2088 -8.2722 0.0907 C.2 1 noname -0.0129 18 C16 12.7448 -6.4141 1.5827 C.2 1 noname 0.0035 19 C17 8.0186 -7.1341 7.9090 C.2 1 noname -0.0611 20 C18 11.5967 -7.3521 -0.7842 C.2 1 noname -0.0322 21 C19 12.1537 -9.7002 -0.2922 C.3 1 noname 0.0185 22 C20 12.1207 -5.4931 0.7127 C.2 1 noname -0.0051 23 C21 11.5527 -5.9841 -0.4801 C.2 1 noname -0.0090 24 N1 13.0787 -9.9592 -1.3981 N.3 1 noname -0.3264 25 C22 12.0797 -4.1130 1.0308 C.2 1 noname 0.0853 26 O3 12.9507 -3.6499 1.8029 O.2 1 noname -0.2775 27 N2 11.0976 -3.3279 0.5028 N.3 1 noname -0.1369 28 C23 10.8685 -1.9908 0.6618 C.2 1 noname -0.0021 29 C24 11.6465 -1.1007 1.4359 C.2 1 noname -0.0020 30 C25 9.7484 -1.4817 -0.0240 C.2 1 noname -0.0020 31 C26 11.2895 0.2553 1.5029 C.2 1 noname 0.0044 32 C27 9.4304 -0.1176 0.0719 C.2 1 noname 0.0044 33 N3 10.2034 0.7004 0.8259 N.2 1 noname -0.2556 34 H1 11.8189 -10.0634 7.9128 H 1 noname 0.0624 35 H2 12.5849 -8.4793 8.1379 H 1 noname 0.0624 36 H3 12.3349 -8.1363 3.8798 H 1 noname 0.0637 37 H4 15.4130 -10.8934 4.6567 H 1 noname 0.0631 38 H5 16.0800 -10.7993 2.3437 H 1 noname 0.0623 39 H6 9.5317 -10.0743 8.4700 H 1 noname 0.0626 40 H7 11.1657 -6.5192 6.9219 H 1 noname 0.0626 41 H8 14.8979 -9.3903 0.7867 H 1 noname 0.0629 42 H9 7.3766 -8.9942 8.6680 H 1 noname 0.0622 43 H10 9.0066 -5.4441 7.1230 H 1 noname 0.0622 44 H11 13.1738 -6.0661 2.4438 H 1 noname 0.0637 45 H12 7.1085 -6.6801 7.9911 H 1 noname 0.0622 46 H13 11.1677 -7.6831 -1.6492 H 1 noname 0.0626 47 H14 12.4127 -10.3562 0.5378 H 1 noname 0.0476 48 H15 11.1407 -9.9572 -0.6071 H 1 noname 0.0476 49 H16 11.1036 -5.3480 -1.1421 H 1 noname 0.0630 50 H17 12.7607 -9.3961 -2.1901 H 1 noname 0.1187 51 H18 12.9577 -10.9382 -1.6631 H 1 noname 0.1187 52 H19 10.4655 -3.7878 -0.0691 H 1 noname 0.1374 53 H20 12.4655 -1.4167 1.9510 H 1 noname 0.0655 54 H21 9.1654 -2.0967 -0.5930 H 1 noname 0.0655 55 H22 11.8454 0.9054 2.0590 H 1 noname 0.0839 56 H23 8.6203 0.2563 -0.4229 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 34 1 9 5 35 1 10 6 9 1 11 6 36 1 12 7 10 2 13 7 37 1 14 8 11 2 15 8 12 1 16 9 13 1 17 9 14 2 18 10 14 1 19 10 38 1 20 11 15 1 21 11 39 1 22 12 16 2 23 12 40 1 24 13 17 2 25 13 18 1 26 14 41 1 27 15 19 2 28 15 42 1 29 16 19 1 30 16 43 1 31 17 20 1 32 17 21 1 33 18 22 2 34 18 44 1 35 19 45 1 36 20 23 2 37 20 46 1 38 21 24 1 39 21 47 1 40 21 48 1 41 22 25 1 42 22 23 1 43 23 49 1 44 24 50 1 45 24 51 1 46 25 26 2 47 25 27 1 48 27 28 1 49 27 52 1 50 28 29 2 51 28 30 1 52 29 31 1 53 29 53 1 54 30 32 2 55 30 54 1 56 31 33 2 57 31 55 1 58 32 33 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1