@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439523 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 10.7385 -8.4433 1.9305 O.2 1 noname -0.2747 2 C1 11.1895 -8.2962 0.7725 C.2 1 noname 0.0382 3 N1 10.5414 -7.6101 -0.2024 N.3 1 noname -0.1345 4 N2 12.3825 -8.8392 0.4465 N.3 1 noname -0.0587 5 C2 9.3383 -6.9691 -0.1573 C.2 1 noname -0.0056 6 C3 13.1925 -9.5912 1.3406 C.3 1 noname 0.0011 7 C4 8.9293 -6.3500 -1.3543 C.2 1 noname -0.0226 8 C5 8.4862 -6.8780 0.9657 C.2 1 noname -0.0226 9 C6 14.5535 -8.9041 1.4926 C.3 1 noname -0.0521 10 C7 7.7052 -5.6639 -1.4343 C.2 1 noname -0.0141 11 C8 7.2632 -6.1899 0.8877 C.2 1 noname -0.0141 12 C9 6.8501 -5.5729 -0.3142 C.2 1 noname -0.0188 13 C10 5.6150 -4.8838 -0.3941 C.2 1 noname 0.0479 14 N3 5.2099 -4.3047 -1.5572 N.2 1 noname -0.2365 15 N4 4.7869 -4.7957 0.6789 N.2 1 noname -0.2180 16 C11 4.0368 -3.6346 -1.7321 C.2 1 noname 0.0470 17 C12 3.6278 -4.1116 0.5879 C.2 1 noname 0.0934 18 N5 3.7277 -3.2576 -3.0161 N.3 1 noname -0.0845 19 C13 3.2267 -3.4806 -0.5850 C.2 1 noname 0.0267 20 N6 2.7357 -3.8836 1.5570 N.2 1 noname -0.1904 21 C14 4.7637 -3.0425 -3.9921 C.3 1 noname 0.0366 22 C15 2.3806 -3.2315 -3.5101 C.3 1 noname 0.0285 23 N7 2.1136 -2.7835 -0.2739 N.3 1 noname -0.0145 24 C16 1.8116 -3.0795 1.0060 C.2 1 noname -0.0252 25 C17 4.5917 -4.0275 -5.1611 C.3 1 noname 0.0625 26 C18 4.7187 -1.5934 -4.5071 C.3 1 noname -0.0469 27 C19 2.2386 -4.1876 -4.7061 C.3 1 noname 0.0599 28 C20 1.4336 -1.7764 -1.0159 C.3 1 noname -0.0556 29 O2 3.2616 -3.9385 -5.6661 O.3 1 noname -0.3783 30 H1 11.0004 -7.5741 -1.0554 H 1 noname 0.1384 31 H2 12.7095 -8.7091 -0.4563 H 1 noname 0.1323 32 H3 12.7355 -9.6901 2.3267 H 1 noname 0.0430 33 H4 13.3425 -10.5882 0.9246 H 1 noname 0.0430 34 H5 9.5253 -6.3979 -2.1823 H 1 noname 0.0639 35 H6 8.7412 -7.3070 1.8528 H 1 noname 0.0639 36 H7 15.1845 -9.4940 2.1577 H 1 noname 0.0243 37 H8 15.0375 -8.8190 0.5196 H 1 noname 0.0243 38 H9 14.4165 -7.9080 1.9177 H 1 noname 0.0243 39 H10 7.4451 -5.2288 -2.3212 H 1 noname 0.0630 40 H11 6.6731 -6.1459 1.7198 H 1 noname 0.0630 41 H12 5.7608 -3.1935 -3.5751 H 1 noname 0.0492 42 H13 2.1206 -2.2235 -3.8321 H 1 noname 0.0459 43 H14 1.6616 -3.5665 -2.7650 H 1 noname 0.0459 44 H15 1.0175 -2.6914 1.5161 H 1 noname 0.1016 45 H16 4.7817 -5.0425 -4.8091 H 1 noname 0.0582 46 H17 5.2996 -3.7884 -5.9551 H 1 noname 0.0582 47 H18 5.5757 -1.4124 -5.1561 H 1 noname 0.0247 48 H19 3.8036 -1.4184 -5.0731 H 1 noname 0.0247 49 H20 4.7587 -0.9054 -3.6630 H 1 noname 0.0247 50 H21 2.3155 -5.2186 -4.3551 H 1 noname 0.0580 51 H22 1.2635 -4.0445 -5.1721 H 1 noname 0.0580 52 H23 1.1555 -0.9513 -0.3578 H 1 noname 0.0436 53 H24 2.0765 -1.3684 -1.7949 H 1 noname 0.0436 54 H25 0.5265 -2.1884 -1.4599 H 1 noname 0.0436 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 10 1 14 7 34 1 15 8 11 2 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 12 2 21 10 39 1 22 11 12 1 23 11 40 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 21 25 1 38 21 26 1 39 21 41 1 40 22 27 1 41 22 42 1 42 22 43 1 43 23 28 1 44 23 24 1 45 24 44 1 46 25 29 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 52 27 29 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1