@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444074 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9921 -15.9553 0.8117 O.3 1 noname -0.3930 2 C1 -0.0272 -16.8443 1.3558 C.3 1 noname 0.0542 3 C2 1.3148 -16.6403 0.6358 C.3 1 noname -0.0255 4 C3 -0.5102 -18.2923 1.1808 C.3 1 noname -0.0255 5 C4 2.3638 -17.6273 1.1699 C.3 1 noname -0.0349 6 C5 0.5427 -19.2773 1.7118 C.3 1 noname -0.0349 7 C6 1.8867 -19.0783 0.9809 C.3 1 noname 0.0129 8 N1 2.8907 -19.9462 1.4940 N.3 1 noname -0.0977 9 C7 2.9206 -21.2882 1.2960 C.2 1 noname 0.0572 10 N2 1.9176 -21.8082 0.5490 N.2 1 noname -0.2437 11 C8 3.9406 -22.1312 1.8151 C.2 1 noname -0.0152 12 C9 1.8215 -23.1222 0.2621 C.2 1 noname 0.0849 13 C10 5.0376 -21.6572 2.6101 C.2 1 noname 0.0195 14 C11 3.7976 -23.5012 1.4851 C.2 1 noname 0.0280 15 N3 2.7675 -23.9552 0.7361 N.2 1 noname -0.2670 16 N4 0.8084 -23.6112 -0.4768 N.3 1 noname -0.0692 17 N5 5.1276 -20.3351 2.9202 N.2 1 noname -0.2398 18 C12 6.0676 -22.4891 3.1122 C.2 1 noname -0.0118 19 C13 -0.2266 -22.7901 -0.9918 C.3 1 noname 0.0029 20 C14 6.1126 -19.7670 3.6583 C.2 1 noname 0.0092 21 C15 7.1096 -21.9441 3.8813 C.2 1 noname -0.0288 22 C16 -1.2246 -23.6501 -1.7787 C.3 1 noname -0.0404 23 C17 7.1476 -20.5679 4.1644 C.2 1 noname -0.0158 24 C18 -2.3517 -22.7770 -2.3487 C.3 1 noname -0.0549 25 C19 8.2335 -19.9729 4.9654 C.3 1 noname 0.0243 26 C20 -3.3488 -23.6340 -3.1387 C.3 1 noname -0.0653 27 N6 8.9765 -18.9448 4.2005 N.3 1 noname -0.3050 28 C21 9.8275 -18.1637 5.1165 C.3 1 noname -0.0133 29 C22 9.8225 -19.5558 3.1555 C.3 1 noname -0.0133 30 H1 -1.8762 -16.0133 1.2307 H 1 noname 0.2104 31 H2 0.0957 -16.6283 2.4178 H 1 noname 0.0600 32 H3 1.6617 -15.6202 0.8028 H 1 noname 0.0293 33 H4 1.1807 -16.7982 -0.4351 H 1 noname 0.0293 34 H5 -0.6892 -18.4913 0.1238 H 1 noname 0.0293 35 H6 -1.4413 -18.4313 1.7308 H 1 noname 0.0293 36 H7 2.5357 -17.4322 2.2299 H 1 noname 0.0283 37 H8 3.2978 -17.4802 0.6259 H 1 noname 0.0283 38 H9 0.6827 -19.1143 2.7819 H 1 noname 0.0283 39 H10 0.1786 -20.2923 1.5549 H 1 noname 0.0283 40 H11 1.7526 -19.2613 -0.0870 H 1 noname 0.0468 41 H12 3.6127 -19.5392 1.9920 H 1 noname 0.1299 42 H13 4.4726 -24.1922 1.8072 H 1 noname 0.0848 43 H14 0.7874 -24.5631 -0.6567 H 1 noname 0.1312 44 H15 6.0826 -23.4911 2.9302 H 1 noname 0.0645 45 H16 0.1983 -22.0341 -1.6557 H 1 noname 0.0433 46 H17 -0.7486 -22.2951 -0.1707 H 1 noname 0.0433 47 H18 6.1005 -18.7629 3.8384 H 1 noname 0.0842 48 H19 7.8466 -22.5560 4.2323 H 1 noname 0.0627 49 H20 -1.6537 -24.4031 -1.1146 H 1 noname 0.0279 50 H21 -0.7046 -24.1491 -2.5977 H 1 noname 0.0279 51 H22 -2.8768 -22.2800 -1.5316 H 1 noname 0.0264 52 H23 -1.9267 -22.0220 -3.0117 H 1 noname 0.0264 53 H24 7.7805 -19.5098 5.8445 H 1 noname 0.0481 54 H25 8.9275 -20.7419 5.3105 H 1 noname 0.0481 55 H26 -4.1389 -22.9970 -3.5376 H 1 noname 0.0230 56 H27 -2.8368 -24.1300 -3.9636 H 1 noname 0.0230 57 H28 -3.7908 -24.3850 -2.4826 H 1 noname 0.0230 58 H29 10.3615 -17.3947 4.5575 H 1 noname 0.0394 59 H30 9.2085 -17.6767 5.8706 H 1 noname 0.0394 60 H31 10.5515 -18.8137 5.6116 H 1 noname 0.0394 61 H32 10.3735 -18.7767 2.6265 H 1 noname 0.0394 62 H33 10.5315 -20.2548 3.6005 H 1 noname 0.0394 63 H34 9.2014 -20.0878 2.4335 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 4 1 5 2 31 1 6 3 5 1 7 3 32 1 8 3 33 1 9 4 6 1 10 4 34 1 11 4 35 1 12 5 7 1 13 5 36 1 14 5 37 1 15 6 7 1 16 6 38 1 17 6 39 1 18 7 8 1 19 7 40 1 20 8 9 1 21 8 41 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 42 1 33 16 19 1 34 16 43 1 35 17 20 1 36 18 21 2 37 18 44 1 38 19 22 1 39 19 45 1 40 19 46 1 41 20 23 2 42 20 47 1 43 21 23 1 44 21 48 1 45 22 24 1 46 22 49 1 47 22 50 1 48 23 25 1 49 24 26 1 50 24 51 1 51 24 52 1 52 25 27 1 53 25 53 1 54 25 54 1 55 26 55 1 56 26 56 1 57 26 57 1 58 27 28 1 59 27 29 1 60 28 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 @SUBSTRUCTURE 1 noname 1