@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443137 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 12.6453 -30.3613 -2.8680 O.2 1 noname -0.2593 2 C1 13.4632 -29.6023 -3.4419 C.2 1 noname 0.1185 3 N1 14.8042 -29.7983 -3.3659 N.3 1 noname -0.1266 4 C2 12.9621 -28.5263 -4.1809 C.2 1 noname 0.0167 5 C3 15.3761 -30.8462 -2.7268 C.2 1 noname -0.0112 6 N2 13.6921 -27.6242 -4.8659 N.2 1 noname -0.1876 7 N3 11.6591 -28.2352 -4.3039 N.3 1 noname 0.0350 8 C4 15.4681 -30.9122 -1.3148 C.2 1 noname -0.0166 9 C5 15.8720 -31.9022 -3.5178 C.2 1 noname -0.0312 10 C6 12.8221 -26.7582 -5.4118 C.2 1 noname 0.0621 11 C7 11.5351 -27.1352 -5.0518 C.2 1 noname 0.0075 12 C8 14.9960 -29.8971 -0.4938 C.2 1 noname -0.0419 13 C9 16.0430 -32.0571 -0.7258 C.2 1 noname -0.0363 14 C10 16.4190 -33.0441 -2.9148 C.2 1 noname -0.0479 15 C11 10.4260 -26.5461 -5.3618 C.1 1 noname 0.0796 16 C12 15.5460 -28.6741 -0.5557 C.2 1 noname -0.0645 17 C13 13.8990 -30.1981 0.4112 C.3 1 noname -0.0270 18 C14 16.5049 -33.1321 -1.5137 C.2 1 noname -0.0488 19 N4 9.4380 -26.0271 -5.6347 N.1 1 noname -0.1742 20 C15 15.1309 -27.5550 0.2582 C.3 1 noname -0.0293 21 C16 13.6289 -29.1170 1.4712 C.3 1 noname -0.0437 22 C17 17.1189 -34.3120 -0.8747 C.3 1 noname 0.0797 23 C18 13.7209 -27.7100 0.8623 C.3 1 noname -0.0316 24 C19 18.5509 -34.0860 -0.6476 C.2 1 noname 0.0433 25 C20 13.5188 -26.6630 1.9753 C.3 1 noname -0.0596 26 C21 12.6378 -27.5049 -0.2176 C.3 1 noname -0.0596 27 N5 19.1908 -34.1280 0.5263 N.2 1 noname -0.1275 28 N6 19.4599 -33.7880 -1.5756 N.3 1 noname 0.0496 29 N7 20.4318 -33.8549 0.2743 N.2 1 noname -0.0900 30 N8 20.6008 -33.6459 -0.9946 N.2 1 noname -0.1856 31 H1 15.3821 -29.1852 -3.8448 H 1 noname 0.1375 32 H2 10.9311 -28.7352 -3.9018 H 1 noname 0.1552 33 H3 15.8140 -31.8461 -4.5378 H 1 noname 0.0639 34 H4 13.0680 -25.9551 -5.9948 H 1 noname 0.0868 35 H5 16.1260 -32.1141 0.2922 H 1 noname 0.0632 36 H6 16.7649 -33.8061 -3.4967 H 1 noname 0.0626 37 H7 16.2999 -28.5180 -1.1827 H 1 noname 0.0579 38 H8 14.1029 -31.1240 0.9522 H 1 noname 0.0316 39 H9 12.9929 -30.3460 -0.1807 H 1 noname 0.0316 40 H10 15.8569 -27.4480 1.0663 H 1 noname 0.0315 41 H11 15.1579 -26.6460 -0.3436 H 1 noname 0.0315 42 H12 14.3719 -29.2100 2.2653 H 1 noname 0.0275 43 H13 12.6389 -29.2750 1.9002 H 1 noname 0.0275 44 H14 16.6319 -34.5200 0.0803 H 1 noname 0.0396 45 H15 17.0029 -35.1900 -1.5116 H 1 noname 0.0396 46 H16 12.5318 -26.7839 2.4254 H 1 noname 0.0236 47 H17 13.5998 -25.6569 1.5614 H 1 noname 0.0236 48 H18 14.2788 -26.7919 2.7484 H 1 noname 0.0236 49 H19 12.7218 -26.5039 -0.6416 H 1 noname 0.0236 50 H20 11.6478 -27.6219 0.2233 H 1 noname 0.0236 51 H21 12.7568 -28.2329 -1.0176 H 1 noname 0.0236 52 H22 19.2858 -33.6799 -2.5225 H 1 noname 0.1787 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 32 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 33 1 17 10 11 2 18 10 34 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 35 1 24 14 18 1 25 14 36 1 26 15 19 3 27 16 20 1 28 16 37 1 29 17 21 1 30 17 38 1 31 17 39 1 32 18 22 1 33 20 23 1 34 20 40 1 35 20 41 1 36 21 23 1 37 21 42 1 38 21 43 1 39 22 24 1 40 22 44 1 41 22 45 1 42 23 25 1 43 23 26 1 44 24 27 2 45 24 28 1 46 25 46 1 47 25 47 1 48 25 48 1 49 26 49 1 50 26 50 1 51 26 51 1 52 27 29 1 53 28 30 1 54 28 52 1 55 29 30 2 @SUBSTRUCTURE 1 noname 1