@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444062 53 55 1 SMALL USER_CHARGES @ATOM 1 N1 39.5854 -5.9383 0.5388 N.2 1 noname -0.2440 2 C1 39.5074 -7.2562 0.2649 C.2 1 noname 0.0848 3 C2 40.5894 -5.4002 1.2758 C.2 1 noname 0.0570 4 N2 40.4663 -8.0721 0.7439 N.2 1 noname -0.2673 5 N3 38.5064 -7.7721 -0.4720 N.3 1 noname -0.0692 6 N4 40.5453 -4.0592 1.4609 N.3 1 noname -0.0997 7 C3 41.6183 -6.2251 1.8039 C.2 1 noname -0.0155 8 C4 41.4922 -7.5991 1.4869 C.2 1 noname 0.0279 9 C5 37.4584 -6.9791 -1.0089 C.3 1 noname 0.0029 10 C6 39.5153 -3.2262 0.9489 C.3 1 noname 0.0044 11 C7 42.7072 -5.7301 2.5979 C.2 1 noname 0.0186 12 C8 36.4963 -7.8510 -1.8279 C.3 1 noname -0.0404 13 C9 39.7842 -1.7622 1.3350 C.3 1 noname -0.0260 14 N5 42.7761 -4.4031 2.9020 N.2 1 noname -0.2427 15 C10 43.7481 -6.5440 3.1079 C.2 1 noname -0.0146 16 C11 37.1913 -8.4310 -3.0698 C.3 1 noname -0.0549 17 C12 38.7032 -0.8521 0.7291 C.3 1 noname -0.0365 18 C13 39.7972 -1.5861 2.8650 C.3 1 noname -0.0365 19 C14 43.7491 -3.8181 3.6420 C.2 1 noname 0.0003 20 C15 44.7780 -5.9810 3.8790 C.2 1 noname -0.0379 21 C16 36.2072 -9.2739 -3.8907 C.3 1 noname -0.0653 22 C17 38.9332 0.6028 1.1631 C.3 1 noname -0.0045 23 C18 39.9851 -0.1041 3.2240 C.3 1 noname -0.0045 24 C19 44.7870 -4.6070 4.1520 C.2 1 noname -0.0291 25 N6 38.9182 0.7148 2.6291 N.3 1 noname -0.3166 26 H1 38.5063 -8.7251 -0.6449 H 1 noname 0.1312 27 H2 41.2493 -3.6372 1.9719 H 1 noname 0.1296 28 H3 42.1742 -8.2790 1.8149 H 1 noname 0.0848 29 H4 37.8703 -6.1981 -1.6509 H 1 noname 0.0433 30 H5 36.9033 -6.5111 -0.1939 H 1 noname 0.0433 31 H6 39.4892 -3.3081 -0.1399 H 1 noname 0.0435 32 H7 38.5513 -3.5381 1.3540 H 1 noname 0.0435 33 H8 36.1233 -8.6639 -1.2028 H 1 noname 0.0279 34 H9 35.6533 -7.2360 -2.1468 H 1 noname 0.0279 35 H10 40.7562 -1.4661 0.9370 H 1 noname 0.0317 36 H11 43.7780 -7.5470 2.9300 H 1 noname 0.0645 37 H12 37.5652 -7.6149 -3.6897 H 1 noname 0.0264 38 H13 38.0282 -9.0589 -2.7638 H 1 noname 0.0264 39 H14 37.7182 -1.1761 1.0661 H 1 noname 0.0283 40 H15 38.7442 -0.9121 -0.3587 H 1 noname 0.0283 41 H16 38.8541 -1.9411 3.2830 H 1 noname 0.0283 42 H17 40.6161 -2.1621 3.2960 H 1 noname 0.0283 43 H18 43.7250 -2.8140 3.8230 H 1 noname 0.0839 44 H19 45.5259 -6.5740 4.2400 H 1 noname 0.0623 45 H20 36.7162 -9.6718 -4.7687 H 1 noname 0.0230 46 H21 35.8352 -10.1008 -3.2847 H 1 noname 0.0230 47 H22 35.3692 -8.6548 -4.2117 H 1 noname 0.0230 48 H23 39.8911 0.9558 0.7752 H 1 noname 0.0428 49 H24 38.1372 1.2258 0.7532 H 1 noname 0.0428 50 H25 40.9571 0.2388 2.8661 H 1 noname 0.0428 51 H26 39.9511 0.0048 4.3080 H 1 noname 0.0428 52 H27 45.5319 -4.1899 4.7111 H 1 noname 0.0638 53 H28 38.0291 0.3279 2.9502 H 1 noname 0.1222 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 5 9 1 9 5 26 1 10 6 10 1 11 6 27 1 12 7 11 1 13 7 8 1 14 8 28 1 15 9 12 1 16 9 29 1 17 9 30 1 18 10 13 1 19 10 31 1 20 10 32 1 21 11 14 2 22 11 15 1 23 12 16 1 24 12 33 1 25 12 34 1 26 13 17 1 27 13 18 1 28 13 35 1 29 14 19 1 30 15 20 2 31 15 36 1 32 16 21 1 33 16 37 1 34 16 38 1 35 17 22 1 36 17 39 1 37 17 40 1 38 18 23 1 39 18 41 1 40 18 42 1 41 19 24 2 42 19 43 1 43 20 24 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 25 1 49 22 48 1 50 22 49 1 51 23 25 1 52 23 50 1 53 23 51 1 54 24 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1