@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447877 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 24.3157 -9.8852 -5.1074 O.2 1 noname -0.2824 2 C1 25.3787 -9.7812 -5.7554 C.2 1 noname 0.0667 3 N1 25.4937 -9.0501 -6.8634 N.3 1 noname 0.0817 4 C2 26.6247 -10.3532 -5.4553 C.2 1 noname 0.0218 5 C3 26.7446 -9.1321 -7.3163 C.2 1 noname 0.0739 6 N2 26.9866 -11.0471 -4.3413 N.3 1 noname -0.0066 7 C4 27.4906 -9.9891 -6.4913 C.2 1 noname 0.0619 8 O2 27.1316 -8.5650 -8.3613 O.2 1 noname -0.2850 9 C5 26.2015 -11.3831 -3.2862 C.2 1 noname -0.0227 10 C6 28.8466 -10.3631 -6.7133 C.2 1 noname -0.0147 11 C7 25.5215 -10.4161 -2.5182 C.2 1 noname -0.0299 12 C8 26.1225 -12.7371 -2.9142 C.2 1 noname -0.0701 13 C9 29.5666 -11.4931 -6.2963 C.2 1 noname -0.0236 14 C10 29.7636 -9.6220 -7.4693 C.2 1 noname -0.0808 15 C11 24.7255 -10.7970 -1.4161 C.2 1 noname -0.0024 16 C12 25.3474 -13.1241 -1.8071 C.2 1 noname -0.0537 17 C13 30.8756 -11.3511 -6.7662 C.2 1 noname -0.0830 18 C14 29.1956 -12.6771 -5.6292 C.2 1 noname -0.0371 19 N3 30.9656 -10.2170 -7.4652 N.3 1 noname -0.0528 20 O3 23.9954 -9.9180 -0.6691 O.3 1 noname -0.2734 21 C15 24.6524 -12.1560 -1.0631 C.2 1 noname -0.0535 22 C16 31.8615 -12.3210 -6.5262 C.2 1 noname -0.0434 23 C17 30.1705 -13.6630 -5.3812 C.2 1 noname -0.0536 24 C18 23.8044 -8.5539 -1.0600 C.3 1 noname 0.0695 25 C19 31.4985 -13.4820 -5.8182 C.2 1 noname -0.0511 26 C20 22.7743 -7.8879 -0.1350 C.3 1 noname -0.0413 27 N4 23.2923 -7.6368 1.1690 N.3 1 noname -0.0441 28 C21 23.3962 -6.4368 1.7671 C.2 1 noname -0.0485 29 C22 23.7462 -8.5478 2.0411 C.2 1 noname -0.0711 30 N5 23.9142 -6.5597 3.0011 N.2 1 noname -0.2422 31 C23 24.1392 -7.8688 3.1841 C.2 1 noname 0.0081 32 H1 24.7796 -8.5410 -7.2753 H 1 noname 0.1407 33 H2 27.9076 -11.3401 -4.2942 H 1 noname 0.1343 34 H3 25.5935 -9.4310 -2.7732 H 1 noname 0.0666 35 H4 26.6215 -13.4481 -3.4502 H 1 noname 0.0639 36 H5 29.5676 -8.7340 -7.9332 H 1 noname 0.0795 37 H6 25.2854 -14.1081 -1.5461 H 1 noname 0.0624 38 H7 28.2315 -12.8501 -5.3532 H 1 noname 0.0629 39 H8 31.7616 -9.8880 -7.9122 H 1 noname 0.1522 40 H9 24.0843 -12.4430 -0.2640 H 1 noname 0.0650 41 H10 32.8145 -12.1960 -6.8702 H 1 noname 0.0642 42 H11 29.9105 -14.5210 -4.8921 H 1 noname 0.0622 43 H12 24.7473 -8.0069 -1.0120 H 1 noname 0.0588 44 H13 23.4193 -8.5149 -2.0810 H 1 noname 0.0588 45 H14 32.1955 -14.2050 -5.6361 H 1 noname 0.0623 46 H15 22.4633 -6.9498 -0.5990 H 1 noname 0.0497 47 H16 21.9002 -8.5348 -0.0579 H 1 noname 0.0497 48 H17 23.1182 -5.5487 1.3461 H 1 noname 0.1015 49 H18 23.8002 -9.5558 1.8941 H 1 noname 0.0808 50 H19 24.5352 -8.2937 4.0222 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 7 1 10 6 9 1 11 6 33 1 12 7 10 1 13 9 11 2 14 9 12 1 15 10 13 1 16 10 14 2 17 11 15 1 18 11 34 1 19 12 16 2 20 12 35 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 36 1 25 15 20 1 26 15 21 2 27 16 21 1 28 16 37 1 29 17 22 1 30 17 19 1 31 18 23 2 32 18 38 1 33 19 39 1 34 20 24 1 35 21 40 1 36 22 25 2 37 22 41 1 38 23 25 1 39 23 42 1 40 24 26 1 41 24 43 1 42 24 44 1 43 25 45 1 44 26 27 1 45 26 46 1 46 26 47 1 47 27 28 1 48 27 29 1 49 28 30 2 50 28 48 1 51 29 31 2 52 29 49 1 53 30 31 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1