@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447512 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 13.4176 -6.9155 -0.7962 O.2 1 noname -0.2654 2 C1 12.3786 -6.2494 -0.5682 C.2 1 noname 0.1302 3 N1 11.3006 -6.8504 0.0597 N.3 1 noname -0.0942 4 C2 12.3316 -4.8844 -0.9631 C.2 1 noname 0.0983 5 C3 10.1566 -6.1074 0.3088 C.2 1 noname 0.0619 6 C4 11.3866 -8.2493 0.4318 C.3 1 noname 0.0240 7 C5 13.3455 -4.3124 -1.5501 C.1 1 noname 0.0948 8 C6 11.1656 -4.1464 -0.7151 C.2 1 noname 0.0407 9 N2 9.0906 -6.6533 0.9388 N.2 1 noname -0.2001 10 C7 10.0655 -4.7554 -0.0851 C.2 1 noname 0.0164 11 C8 11.2565 -8.5372 1.9358 C.3 1 noname -0.0366 12 C9 10.3346 -9.1602 -0.2211 C.3 1 noname -0.0366 13 N3 14.2425 -3.8203 -2.0650 N.1 1 noname -0.1775 14 C10 7.9396 -5.9893 1.1939 C.2 1 noname 0.0926 15 C11 8.8645 -4.0714 0.1729 C.2 1 noname 0.0291 16 C12 10.8935 -10.0251 2.0198 C.3 1 noname -0.0517 17 C13 10.2765 -10.4091 0.6659 C.3 1 noname -0.0517 18 N4 7.8386 -4.7003 0.7960 N.2 1 noname -0.2271 19 N5 6.9156 -6.5842 1.8449 N.3 1 noname 0.0256 20 C14 7.0215 -7.8201 2.3850 C.2 1 noname -0.0601 21 C15 6.5115 -8.9490 1.7180 C.2 1 noname -0.0562 22 C16 7.6905 -7.9801 3.6130 C.2 1 noname -0.0562 23 C17 6.6734 -10.2300 2.2790 C.2 1 noname -0.0661 24 C18 7.8534 -9.2590 4.1670 C.2 1 noname -0.0661 25 C19 7.3524 -10.3989 3.5060 C.2 1 noname -0.0521 26 N6 7.5363 -11.6398 4.0491 N.3 1 noname -0.1377 27 C20 8.0513 -12.7348 3.2871 C.3 1 noname 0.0159 28 C21 7.2433 -11.9218 5.4211 C.3 1 noname 0.0159 29 C22 9.2862 -13.3237 3.9912 C.3 1 noname 0.0112 30 C23 8.4952 -12.4898 6.1091 C.3 1 noname 0.0112 31 N7 8.9551 -13.6896 5.3832 N.3 1 noname -0.3037 32 C24 10.1340 -14.2686 6.0512 C.3 1 noname -0.0132 33 H1 12.3515 -8.6702 0.1419 H 1 noname 0.0477 34 H2 11.1045 -3.1614 -0.9871 H 1 noname 0.0646 35 H3 10.4625 -7.9492 2.3888 H 1 noname 0.0283 36 H4 12.1945 -8.3392 2.4518 H 1 noname 0.0283 37 H5 9.3526 -8.6932 -0.2380 H 1 noname 0.0283 38 H6 10.6255 -9.4202 -1.2380 H 1 noname 0.0283 39 H7 8.7564 -3.0953 -0.1080 H 1 noname 0.0848 40 H8 11.7944 -10.6161 2.1869 H 1 noname 0.0267 41 H9 10.1884 -10.2011 2.8319 H 1 noname 0.0267 42 H10 10.8604 -11.2121 0.2149 H 1 noname 0.0267 43 H11 9.2425 -10.7341 0.7899 H 1 noname 0.0267 44 H12 6.0956 -6.0832 1.9780 H 1 noname 0.1373 45 H13 6.0375 -8.8430 0.8211 H 1 noname 0.0639 46 H14 8.0734 -7.1671 4.0960 H 1 noname 0.0639 47 H15 6.2994 -11.0399 1.7861 H 1 noname 0.0639 48 H16 8.3493 -9.3590 5.0510 H 1 noname 0.0639 49 H17 7.2852 -13.5087 3.2212 H 1 noname 0.0448 50 H18 8.3372 -12.4367 2.2772 H 1 noname 0.0448 51 H19 6.9093 -11.0378 5.9681 H 1 noname 0.0448 52 H20 6.4533 -12.6717 5.4671 H 1 noname 0.0448 53 H21 10.0941 -12.5887 3.9782 H 1 noname 0.0443 54 H22 9.6081 -14.2126 3.4472 H 1 noname 0.0443 55 H23 9.2812 -11.7317 6.1221 H 1 noname 0.0443 56 H24 8.2432 -12.7567 7.1371 H 1 noname 0.0443 57 H25 9.8790 -14.5495 7.0742 H 1 noname 0.0394 58 H26 10.4600 -15.1625 5.5183 H 1 noname 0.0394 59 H27 10.9540 -13.5475 6.0742 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 33 1 13 7 13 3 14 8 10 1 15 8 34 1 16 9 14 1 17 10 15 2 18 11 16 1 19 11 35 1 20 11 36 1 21 12 17 1 22 12 37 1 23 12 38 1 24 14 18 2 25 14 19 1 26 15 18 1 27 15 39 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 42 1 32 17 43 1 33 19 20 1 34 19 44 1 35 20 21 2 36 20 22 1 37 21 23 1 38 21 45 1 39 22 24 2 40 22 46 1 41 23 25 2 42 23 47 1 43 24 25 1 44 24 48 1 45 25 26 1 46 26 27 1 47 26 28 1 48 27 29 1 49 27 49 1 50 27 50 1 51 28 30 1 52 28 51 1 53 28 52 1 54 29 31 1 55 29 53 1 56 29 54 1 57 30 31 1 58 30 55 1 59 30 56 1 60 31 32 1 61 32 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1