@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446148 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 5.9320 -13.0304 3.4864 O.2 1 noname -0.2922 2 C1 6.8249 -12.8073 2.6425 C.2 1 noname 0.0279 3 N1 7.8598 -13.6593 2.6765 N.3 1 noname -0.0838 4 C2 6.7709 -11.7004 1.7636 C.2 1 noname 0.0327 5 C3 7.8677 -11.1604 1.0887 C.2 1 noname 0.0010 6 C4 5.7049 -10.8354 1.4607 C.2 1 noname 0.0554 7 N2 7.4757 -10.0334 0.4648 N.3 1 noname -0.0123 8 N3 9.1326 -11.6203 1.1038 N.3 1 noname -0.1242 9 N4 6.2168 -9.8514 0.6998 N.2 1 noname -0.3364 10 C5 4.3079 -10.8713 1.7457 C.2 1 noname -0.0090 11 C6 8.2777 -9.1384 -0.3260 C.3 1 noname -0.0123 12 C7 3.6179 -12.0512 2.1277 C.2 1 noname 0.0212 13 C8 3.5470 -9.6803 1.5797 C.2 1 noname -0.0147 14 C9 7.4207 -7.9744 -0.8689 C.3 1 noname -0.0421 15 C10 9.4065 -8.5174 0.5219 C.3 1 noname -0.0421 16 C11 8.8776 -9.8713 -1.5429 C.3 1 noname -0.0421 17 C12 2.2380 -12.0022 2.3738 C.2 1 noname 0.0087 18 C13 2.1610 -9.6393 1.8288 C.2 1 noname -0.0311 19 N5 1.3970 -12.9780 2.7418 N.2 1 noname -0.2510 20 C14 1.5240 -10.8202 2.2318 C.2 1 noname -0.0791 21 C15 0.1850 -12.3980 2.8328 C.2 1 noname -0.0124 22 N6 0.2430 -11.0851 2.5258 N.3 1 noname -0.0380 23 N7 -0.9209 -13.0689 3.1838 N.3 1 noname -0.1046 24 C16 -0.8329 -10.1521 2.5079 C.3 1 noname -0.0552 25 H1 8.5817 -13.5842 2.0406 H 1 noname 0.1274 26 H2 7.8588 -14.3812 3.3236 H 1 noname 0.1274 27 H3 9.3716 -12.3982 1.6238 H 1 noname 0.1256 28 H4 9.8185 -11.1473 0.6088 H 1 noname 0.1256 29 H5 4.0879 -12.9511 2.1798 H 1 noname 0.0653 30 H6 4.0049 -8.8164 1.2858 H 1 noname 0.0630 31 H7 8.0356 -7.3014 -1.4679 H 1 noname 0.0253 32 H8 6.6147 -8.3663 -1.4919 H 1 noname 0.0253 33 H9 6.9877 -7.4144 -0.0400 H 1 noname 0.0253 34 H10 9.9515 -7.7814 -0.0700 H 1 noname 0.0253 35 H11 8.9785 -8.0244 1.3959 H 1 noname 0.0253 36 H12 10.1055 -9.2833 0.8539 H 1 noname 0.0253 37 H13 9.4115 -9.1623 -2.1768 H 1 noname 0.0253 38 H14 9.5745 -10.6452 -1.2219 H 1 noname 0.0253 39 H15 8.0776 -10.3332 -2.1228 H 1 noname 0.0253 40 H16 1.6340 -8.7733 1.7148 H 1 noname 0.0643 41 H17 -0.8650 -14.0149 3.3859 H 1 noname 0.1271 42 H18 -1.7719 -12.6089 3.2349 H 1 noname 0.1271 43 H19 -1.7738 -10.6301 2.7829 H 1 noname 0.0437 44 H20 -0.6289 -9.3462 3.2149 H 1 noname 0.0437 45 H21 -0.9339 -9.7311 1.5060 H 1 noname 0.0437 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 25 1 5 3 26 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 27 1 15 8 28 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 29 1 23 13 18 2 24 13 30 1 25 14 31 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 15 36 1 31 16 37 1 32 16 38 1 33 16 39 1 34 17 19 1 35 17 20 2 36 18 20 1 37 18 40 1 38 19 21 2 39 20 22 1 40 21 23 1 41 21 22 1 42 22 24 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1