@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440354 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 47.6615 -13.8245 0.0876 O.2 1 noname -0.2533 2 C1 48.7584 -13.9205 0.6806 C.2 1 noname 0.1244 3 N1 49.8773 -13.7394 -0.0652 N.3 1 noname -0.1254 4 N2 48.8504 -14.1754 2.0116 N.3 1 noname -0.1121 5 C2 51.1462 -13.7894 0.4167 C.2 1 noname -0.0178 6 C3 47.8584 -14.3923 2.9136 C.2 1 noname -0.0192 7 C4 51.6301 -14.9053 1.1277 C.2 1 noname -0.0292 8 C5 51.9981 -12.6914 0.2097 C.2 1 noname -0.0292 9 N3 48.0583 -14.6643 4.2276 N.3 1 noname 0.0058 10 C6 46.4874 -14.4363 2.6976 C.2 1 noname 0.0291 11 C7 52.9240 -14.8952 1.6727 C.2 1 noname -0.0369 12 C8 53.2950 -12.6863 0.7497 C.2 1 noname -0.0369 13 N4 46.9133 -14.8962 4.8006 N.2 1 noname -0.3044 14 C9 49.2502 -14.7312 4.9046 C.2 1 noname -0.0222 15 C10 45.9123 -14.7682 3.9136 C.2 1 noname 0.0308 16 C11 53.7790 -13.7802 1.5068 C.2 1 noname -0.0382 17 C12 50.3481 -13.8982 4.5897 C.2 1 noname -0.0466 18 C13 49.4002 -15.6501 5.9676 C.2 1 noname -0.0466 19 C14 44.4684 -14.9611 4.1857 C.3 1 noname 0.0585 20 C15 55.0789 -13.7592 2.0928 C.2 1 noname -0.0211 21 C16 51.5650 -14.0051 5.2837 C.2 1 noname -0.0625 22 C17 50.6131 -15.7571 6.6686 C.2 1 noname -0.0625 23 C18 43.6924 -13.6561 3.9117 C.3 1 noname -0.0545 24 C19 43.9003 -16.0821 3.2908 C.3 1 noname -0.0545 25 C20 44.2373 -15.3581 5.6587 C.3 1 noname -0.0545 26 C21 55.3378 -14.3711 3.3408 C.2 1 noname 0.0161 27 C22 56.1708 -13.1222 1.4599 C.2 1 noname -0.0203 28 C23 51.7070 -14.9391 6.3267 C.2 1 noname -0.0776 29 N5 56.5797 -14.3411 3.8838 N.2 1 noname -0.2236 30 C24 57.4467 -13.1082 2.0449 C.2 1 noname 0.0071 31 C25 52.9889 -15.0420 7.0417 C.3 1 noname -0.0059 32 C26 57.6366 -13.7371 3.2829 C.2 1 noname 0.0570 33 O2 58.8745 -13.7241 3.8479 O.3 1 noname -0.2446 34 C27 59.0805 -14.3480 5.1159 C.3 1 noname 0.0440 35 H1 49.7562 -13.5034 -0.9971 H 1 noname 0.1385 36 H2 49.7493 -14.2173 2.3646 H 1 noname 0.1398 37 H3 51.0341 -15.7222 1.2677 H 1 noname 0.0639 38 H4 51.6671 -11.8794 -0.3151 H 1 noname 0.0639 39 H5 45.9964 -14.2862 1.8177 H 1 noname 0.0674 40 H6 53.2370 -15.7171 2.1917 H 1 noname 0.0629 41 H7 53.8770 -11.8604 0.6038 H 1 noname 0.0629 42 H8 50.2671 -13.1962 3.8547 H 1 noname 0.0643 43 H9 48.6221 -16.2580 6.2256 H 1 noname 0.0643 44 H10 52.3459 -13.3991 5.0307 H 1 noname 0.0626 45 H11 50.6990 -16.4350 7.4257 H 1 noname 0.0626 46 H12 43.7973 -13.3631 2.8658 H 1 noname 0.0240 47 H13 44.0713 -12.8541 4.5468 H 1 noname 0.0240 48 H14 42.6344 -13.8061 4.1278 H 1 noname 0.0240 49 H15 44.4383 -17.0150 3.4698 H 1 noname 0.0240 50 H16 43.9943 -15.8130 2.2379 H 1 noname 0.0240 51 H17 42.8453 -16.2360 3.5188 H 1 noname 0.0240 52 H18 44.6052 -14.5741 6.3227 H 1 noname 0.0240 53 H19 44.7602 -16.2890 5.8837 H 1 noname 0.0240 54 H20 43.1713 -15.5010 5.8407 H 1 noname 0.0240 55 H21 54.5918 -14.8361 3.8588 H 1 noname 0.0846 56 H22 56.0498 -12.6692 0.5530 H 1 noname 0.0631 57 H23 58.2267 -12.6492 1.5740 H 1 noname 0.0667 58 H24 52.9458 -15.8059 7.8187 H 1 noname 0.0279 59 H25 53.7798 -15.3030 6.3377 H 1 noname 0.0279 60 H26 53.2258 -14.0830 7.5057 H 1 noname 0.0279 61 H27 60.1284 -14.2410 5.3969 H 1 noname 0.0535 62 H28 58.4585 -13.8710 5.8759 H 1 noname 0.0535 63 H29 58.8345 -15.4099 5.0590 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 1 7 4 36 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 37 1 14 8 12 2 15 8 38 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 39 1 20 11 16 2 21 11 40 1 22 12 16 1 23 12 41 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 42 1 31 18 22 2 32 18 43 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 44 1 40 22 28 1 41 22 45 1 42 23 46 1 43 23 47 1 44 23 48 1 45 24 49 1 46 24 50 1 47 24 51 1 48 25 52 1 49 25 53 1 50 25 54 1 51 26 29 1 52 26 55 1 53 27 30 2 54 27 56 1 55 28 31 1 56 29 32 2 57 30 32 1 58 30 57 1 59 31 58 1 60 31 59 1 61 31 60 1 62 32 33 1 63 33 34 1 64 34 61 1 65 34 62 1 66 34 63 1 @SUBSTRUCTURE 1 noname 1