@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447384 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.0605 -24.3213 -1.8564 O.2 1 noname -0.2792 2 C1 2.1745 -24.8952 -1.8224 C.2 1 noname 0.0923 3 N1 2.6215 -25.3962 -0.6193 N.3 1 noname -0.1233 4 C2 2.8685 -25.0172 -3.0123 C.2 1 noname 0.0382 5 C3 3.8184 -26.0372 -0.4892 C.2 1 noname 0.0249 6 C4 1.7954 -25.3192 0.5507 C.3 1 noname 0.0135 7 C5 2.6514 -24.2281 -4.0713 C.2 1 noname -0.0288 8 C6 3.8514 -27.4241 -0.2341 C.2 1 noname 0.0521 9 C7 5.0274 -25.3191 -0.5971 C.2 1 noname 0.0178 10 C8 0.9434 -26.5922 0.6768 C.3 1 noname -0.0153 11 C9 3.3984 -24.3931 -5.2903 C.3 1 noname 0.0171 12 O2 2.7113 -28.1541 -0.0831 O.3 1 noname -0.2645 13 C10 5.0834 -28.0921 -0.1361 C.2 1 noname 0.0347 14 C11 6.2694 -25.9801 -0.4771 C.2 1 noname -0.0129 15 C12 1.7984 -27.8352 0.9738 C.3 1 noname 0.0547 16 N2 4.8594 -24.3240 -5.0562 N.3 1 noname -0.2969 17 C13 6.2874 -27.3791 -0.2531 C.2 1 noname 0.0543 18 C14 7.5174 -25.3270 -0.5781 C.2 1 noname 0.0441 19 C15 5.3214 -22.9829 -4.6202 C.3 1 noname 0.0071 20 C16 5.6174 -24.8270 -6.2232 C.3 1 noname -0.0012 21 N3 7.4634 -28.0390 -0.1430 N.2 1 noname -0.2503 22 N4 8.6554 -26.0600 -0.4570 N.2 1 noname -0.2407 23 N5 7.5754 -23.9810 -0.7800 N.3 1 noname 0.0056 24 C17 5.3354 -21.9568 -5.7722 C.3 1 noname -0.0377 25 C18 6.7014 -23.0949 -3.9521 C.3 1 noname -0.0495 26 C19 5.5713 -23.8529 -7.4112 C.3 1 noname -0.0403 27 C20 8.6473 -27.3950 -0.2430 C.2 1 noname 0.0480 28 C21 8.6974 -23.2349 -0.9430 C.2 1 noname -0.0259 29 C22 6.1093 -22.4788 -6.9922 C.3 1 noname -0.0506 30 C23 9.7423 -23.6129 -1.8140 C.2 1 noname -0.0384 31 C24 8.7803 -22.0058 -0.2629 C.2 1 noname -0.0631 32 C25 10.8723 -22.7868 -1.9799 C.2 1 noname -0.0250 33 C26 9.9013 -21.1757 -0.4269 C.2 1 noname -0.0573 34 C27 11.8363 -23.1478 -2.7759 C.1 1 noname -0.0565 35 C28 10.9473 -21.5647 -1.2809 C.2 1 noname -0.0628 36 C29 12.7213 -23.4837 -3.5049 C.1 1 noname -0.0934 37 H1 3.5655 -25.7172 -3.0903 H 1 noname 0.0672 38 H2 2.4014 -25.2021 1.4518 H 1 noname 0.0440 39 H3 1.1244 -24.4591 0.5018 H 1 noname 0.0440 40 H4 1.9624 -23.5150 -4.0313 H 1 noname 0.0591 41 H5 4.9934 -24.3131 -0.7721 H 1 noname 0.0648 42 H6 0.3863 -26.7501 -0.2481 H 1 noname 0.0303 43 H7 0.2333 -26.4571 1.4929 H 1 noname 0.0303 44 H8 3.0934 -23.6250 -6.0013 H 1 noname 0.0475 45 H9 3.1434 -25.3671 -5.7113 H 1 noname 0.0475 46 H10 5.1014 -29.0981 0.0319 H 1 noname 0.0673 47 H11 2.3383 -27.6931 1.9129 H 1 noname 0.0572 48 H12 1.1243 -28.6821 1.0959 H 1 noname 0.0572 49 H13 4.6433 -22.6049 -3.8541 H 1 noname 0.0464 50 H14 6.6574 -24.9850 -5.9362 H 1 noname 0.0430 51 H15 5.2103 -25.7890 -6.5372 H 1 noname 0.0430 52 H16 6.7333 -23.5019 -0.7840 H 1 noname 0.1357 53 H17 5.7923 -21.0288 -5.4281 H 1 noname 0.0282 54 H18 4.3093 -21.7438 -6.0721 H 1 noname 0.0282 55 H19 6.9574 -22.1468 -3.4770 H 1 noname 0.0246 56 H20 6.6643 -23.8759 -3.1950 H 1 noname 0.0246 57 H21 7.4704 -23.3449 -4.6821 H 1 noname 0.0246 58 H22 4.5443 -23.7519 -7.7642 H 1 noname 0.0279 59 H23 6.1843 -24.2469 -8.2222 H 1 noname 0.0279 60 H24 9.5233 -27.9079 -0.1549 H 1 noname 0.1062 61 H25 5.9913 -21.7788 -7.8191 H 1 noname 0.0267 62 H26 7.1683 -22.5608 -6.7491 H 1 noname 0.0267 63 H27 9.6683 -24.4928 -2.3300 H 1 noname 0.0652 64 H28 8.0233 -21.7128 0.3570 H 1 noname 0.0639 65 H29 9.9553 -20.2887 0.0741 H 1 noname 0.0623 66 H30 11.7562 -20.9497 -1.3878 H 1 noname 0.0635 67 H31 13.4042 -23.7427 -4.0679 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 37 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 38 1 12 6 39 1 13 7 11 1 14 7 40 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 41 1 19 10 15 1 20 10 42 1 21 10 43 1 22 11 16 1 23 11 44 1 24 11 45 1 25 12 15 1 26 13 17 1 27 13 46 1 28 14 18 2 29 14 17 1 30 15 47 1 31 15 48 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 24 1 38 19 25 1 39 19 49 1 40 20 26 1 41 20 50 1 42 20 51 1 43 21 27 1 44 22 27 2 45 23 28 1 46 23 52 1 47 24 29 1 48 24 53 1 49 24 54 1 50 25 55 1 51 25 56 1 52 25 57 1 53 26 29 1 54 26 58 1 55 26 59 1 56 27 60 1 57 28 30 2 58 28 31 1 59 29 61 1 60 29 62 1 61 30 32 1 62 30 63 1 63 31 33 2 64 31 64 1 65 32 34 1 66 32 35 2 67 33 35 1 68 33 65 1 69 34 36 3 70 35 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1