@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443456 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 27.3808 -22.7816 0.8867 S.3 1 noname -0.2065 2 C1 28.4908 -21.4576 0.8327 C.2 1 noname 0.1009 3 C2 28.7218 -23.8475 0.6137 C.2 1 noname 0.0184 4 N1 29.7657 -21.8055 0.6358 N.2 1 noname -0.2247 5 N2 28.1237 -20.1705 0.9688 N.3 1 noname -0.0820 6 C3 28.5707 -25.2575 0.5048 C.2 1 noname 0.0753 7 C4 29.9237 -23.1295 0.5118 C.2 1 noname 0.0523 8 C5 26.7777 -19.7815 1.1758 C.3 1 noname -0.0094 9 N3 29.6947 -25.9764 0.2698 N.2 1 noname -0.2013 10 C6 27.3507 -25.9724 0.6178 C.2 1 noname 0.0393 11 C7 31.2636 -23.6864 0.2858 C.3 1 noname 0.0446 12 C8 29.7356 -27.3194 0.1269 C.2 1 noname 0.0983 13 C9 26.1976 -25.4214 0.8629 C.1 1 noname 0.0775 14 C10 27.4016 -27.3713 0.4579 C.2 1 noname 0.0554 15 N4 28.5756 -28.0043 0.2199 N.2 1 noname -0.2171 16 N5 30.9016 -27.9733 -0.0850 N.3 1 noname 0.0321 17 N6 25.1766 -24.9383 1.0799 N.1 1 noname -0.1798 18 C11 32.0905 -27.3302 -0.0949 C.2 1 noname -0.0150 19 C12 32.5965 -26.7592 -1.2809 C.2 1 noname -0.0127 20 C13 32.7875 -27.1622 1.1150 C.2 1 noname -0.0385 21 C14 33.7814 -25.9892 -1.2568 C.2 1 noname -0.0121 22 C15 33.9664 -26.4042 1.1490 C.2 1 noname -0.0469 23 C16 34.2914 -25.3961 -2.4287 C.2 1 noname 0.0124 24 C17 34.4574 -25.8181 -0.0278 C.2 1 noname -0.0372 25 O1 35.5303 -25.3551 -2.6097 O.2 1 noname -0.2960 26 N7 33.4723 -24.8351 -3.3507 N.3 1 noname -0.0756 27 C18 33.9643 -24.2201 -4.5386 C.3 1 noname 0.0168 28 C19 34.4542 -25.2780 -5.5435 C.3 1 noname -0.0244 29 C20 32.8603 -23.3880 -5.2106 C.3 1 noname -0.0244 30 C21 34.9432 -24.5960 -6.8295 C.3 1 noname -0.0006 31 C22 33.3992 -22.7520 -6.5035 C.3 1 noname -0.0006 32 N8 33.8602 -23.7980 -7.4394 N.3 1 noname -0.3061 33 C23 34.3471 -23.1759 -8.6844 C.3 1 noname -0.0133 34 H1 28.8077 -19.4865 0.9208 H 1 noname 0.1301 35 H2 26.7307 -18.6955 1.2578 H 1 noname 0.0396 36 H3 26.1596 -20.0994 0.3348 H 1 noname 0.0396 37 H4 26.3957 -20.2204 2.0988 H 1 noname 0.0396 38 H5 31.2866 -24.2124 -0.6680 H 1 noname 0.0296 39 H6 31.5206 -24.3734 1.0929 H 1 noname 0.0296 40 H7 32.0036 -22.8854 0.2609 H 1 noname 0.0296 41 H8 26.5526 -27.9373 0.5209 H 1 noname 0.0855 42 H9 30.8856 -28.9372 -0.1739 H 1 noname 0.1373 43 H10 32.0864 -26.8952 -2.1558 H 1 noname 0.0647 44 H11 32.4235 -27.5682 1.9790 H 1 noname 0.0639 45 H12 34.4604 -26.2721 2.0311 H 1 noname 0.0623 46 H13 35.3113 -25.2611 0.0212 H 1 noname 0.0630 47 H14 32.5183 -24.8271 -3.1796 H 1 noname 0.1316 48 H15 34.7902 -23.5520 -4.2856 H 1 noname 0.0470 49 H16 33.6352 -25.9570 -5.7875 H 1 noname 0.0295 50 H17 35.2752 -25.8500 -5.1115 H 1 noname 0.0295 51 H18 32.0122 -24.0280 -5.4555 H 1 noname 0.0295 52 H19 32.5322 -22.5970 -4.5345 H 1 noname 0.0295 53 H20 35.7981 -23.9590 -6.5954 H 1 noname 0.0431 54 H21 35.2621 -25.3709 -7.5294 H 1 noname 0.0431 55 H22 34.2202 -22.0760 -6.2575 H 1 noname 0.0431 56 H23 32.5962 -22.1760 -6.9665 H 1 noname 0.0431 57 H24 33.5501 -22.5899 -9.1423 H 1 noname 0.0394 58 H25 35.1970 -22.5239 -8.4783 H 1 noname 0.0394 59 H26 34.6551 -23.9508 -9.3873 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 35 1 14 8 36 1 15 8 37 1 16 9 12 1 17 10 13 1 18 10 14 2 19 11 38 1 20 11 39 1 21 11 40 1 22 12 15 2 23 12 16 1 24 13 17 3 25 14 15 1 26 14 41 1 27 16 18 1 28 16 42 1 29 18 19 2 30 18 20 1 31 19 21 1 32 19 43 1 33 20 22 2 34 20 44 1 35 21 23 1 36 21 24 2 37 22 24 1 38 22 45 1 39 23 25 2 40 23 26 1 41 24 46 1 42 26 27 1 43 26 47 1 44 27 28 1 45 27 29 1 46 27 48 1 47 28 30 1 48 28 49 1 49 28 50 1 50 29 31 1 51 29 51 1 52 29 52 1 53 30 32 1 54 30 53 1 55 30 54 1 56 31 32 1 57 31 55 1 58 31 56 1 59 32 33 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1