@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446179 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 8.9820 -15.6223 -2.0204 O.2 1 noname -0.2922 2 C1 8.0279 -14.9412 -1.5844 C.2 1 noname 0.0280 3 N1 6.8148 -15.2782 -2.0414 N.3 1 noname -0.0838 4 C2 8.2559 -13.8572 -0.7083 C.2 1 noname 0.0332 5 C3 9.5068 -13.3511 -0.3603 C.2 1 noname 0.0014 6 C4 7.3488 -13.0171 -0.0523 C.2 1 noname 0.0565 7 N2 9.3318 -12.2651 0.4186 N.3 1 noname -0.0106 8 N3 10.6868 -13.8541 -0.7643 N.3 1 noname -0.1241 9 N4 8.0598 -12.0751 0.5897 N.2 1 noname -0.3330 10 C5 5.9417 -13.0691 0.0397 C.2 1 noname -0.0062 11 C6 10.3507 -11.4280 0.9907 C.3 1 noname -0.0120 12 C7 5.1887 -11.8811 -0.0432 C.2 1 noname 0.0220 13 C8 5.2477 -14.2711 0.2947 C.2 1 noname -0.0029 14 C9 11.1957 -10.7650 -0.1162 C.3 1 noname -0.0421 15 C10 9.7227 -10.2960 1.8327 C.3 1 noname -0.0421 16 C11 11.2667 -12.2440 1.9267 C.3 1 noname -0.0421 17 N5 3.8386 -11.9130 0.0808 N.2 1 noname -0.2450 18 C12 3.8456 -14.2850 0.4198 C.2 1 noname 0.0012 19 C13 3.1476 -13.0580 0.3028 C.2 1 noname 0.0436 20 C14 3.1276 -15.4720 0.6608 C.2 1 noname -0.0256 21 C15 1.7475 -13.0289 0.4248 C.2 1 noname 0.0206 22 C16 1.7285 -15.4339 0.7819 C.2 1 noname -0.0214 23 C17 1.0275 -14.2189 0.6669 C.2 1 noname 0.0131 24 O2 -0.3305 -14.2698 0.8009 O.3 1 noname -0.2739 25 C18 -1.1555 -13.1038 0.7370 C.3 1 noname 0.0505 26 C19 -2.6156 -13.5167 0.9380 C.3 1 noname -0.0410 27 H1 6.0328 -14.7661 -1.7913 H 1 noname 0.1274 28 H2 6.7278 -16.0271 -2.6503 H 1 noname 0.1274 29 H3 10.7057 -14.6381 -1.3372 H 1 noname 0.1256 30 H4 11.5148 -13.4361 -0.4852 H 1 noname 0.1256 31 H5 5.6506 -10.9840 -0.2031 H 1 noname 0.0846 32 H6 5.7686 -15.1450 0.3988 H 1 noname 0.0637 33 H7 10.5436 -10.2059 -0.7882 H 1 noname 0.0253 34 H8 11.7367 -11.5160 -0.6892 H 1 noname 0.0253 35 H9 11.9177 -10.0789 0.3298 H 1 noname 0.0253 36 H10 10.5047 -9.6719 2.2658 H 1 noname 0.0253 37 H11 9.0826 -9.6769 1.2017 H 1 noname 0.0253 38 H12 9.1227 -10.7229 2.6378 H 1 noname 0.0253 39 H13 11.9807 -11.5810 2.4168 H 1 noname 0.0253 40 H14 10.6626 -12.7400 2.6878 H 1 noname 0.0253 41 H15 11.8187 -12.9960 1.3658 H 1 noname 0.0253 42 H16 3.6155 -16.3650 0.7509 H 1 noname 0.0630 43 H17 1.2555 -12.1399 0.3399 H 1 noname 0.0673 44 H18 1.2145 -16.2979 0.9579 H 1 noname 0.0650 45 H19 -0.8756 -12.3997 1.5240 H 1 noname 0.0568 46 H20 -1.0536 -12.6227 -0.2369 H 1 noname 0.0568 47 H21 -3.2547 -12.6347 0.8910 H 1 noname 0.0254 48 H22 -2.9087 -14.2167 0.1550 H 1 noname 0.0254 49 H23 -2.7297 -13.9947 1.9111 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 3 28 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 29 1 15 8 30 1 16 10 12 1 17 10 13 2 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 2 22 12 31 1 23 13 18 1 24 13 32 1 25 14 33 1 26 14 34 1 27 14 35 1 28 15 36 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 16 41 1 34 17 19 1 35 18 20 2 36 18 19 1 37 19 21 2 38 20 22 1 39 20 42 1 40 21 23 1 41 21 43 1 42 22 23 2 43 22 44 1 44 23 24 1 45 24 25 1 46 25 26 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1