@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446465 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.7919 -18.2376 0.4464 Cl 1 noname -0.0768 2 C1 16.3978 -16.6045 0.2175 C.2 1 noname 0.0122 3 C2 15.1108 -16.1204 -0.1554 C.2 1 noname 0.0312 4 C3 17.4108 -15.6914 0.5766 C.2 1 noname 0.0439 5 N1 14.0077 -16.8104 -0.5803 N.3 1 noname 0.0129 6 C4 14.8677 -14.7333 -0.0583 C.2 1 noname -0.0226 7 C5 17.1638 -14.3093 0.6156 C.2 1 noname 0.0043 8 C6 13.8766 -18.0124 -1.2003 C.2 1 noname 0.0267 9 C7 15.8807 -13.8342 0.3086 C.2 1 noname 0.0159 10 S1 18.4338 -13.2022 1.0467 S 1 noname -0.1205 11 N2 14.9166 -18.7154 -1.7353 N.2 1 noname -0.2873 12 C8 12.5655 -18.5044 -1.3713 C.2 1 noname -0.0214 13 O1 17.7627 -11.8261 1.4797 O.2 1 noname -0.1981 14 O2 19.4727 -13.9932 1.9558 O.2 1 noname -0.1981 15 N3 19.2087 -12.9151 -0.4242 N.3 1 noname 0.0036 16 C9 14.7896 -19.8954 -2.4013 C.2 1 noname 0.0020 17 C10 12.4055 -19.7214 -2.0492 C.2 1 noname 0.0285 18 C11 20.2718 -13.7671 -0.8251 C.3 1 noname 0.0047 19 C12 18.7707 -11.8360 -1.2362 C.3 1 noname 0.0047 20 C13 13.4974 -20.4123 -2.5582 C.2 1 noname -0.0587 21 N4 11.2954 -20.4184 -2.3322 N.3 1 noname -0.0276 22 C14 13.0144 -21.5623 -3.1642 C.2 1 noname -0.0218 23 C15 11.6254 -21.5404 -3.0052 C.2 1 noname -0.0901 24 C16 10.7093 -22.5063 -3.4521 C.2 1 noname 0.0181 25 C17 10.9613 -23.6793 -4.1511 C.2 1 noname 0.0331 26 C18 9.3322 -22.4933 -3.2861 C.2 1 noname -0.0686 27 N5 9.7972 -24.3113 -4.3761 N.2 1 noname -0.2937 28 N6 8.8401 -23.6033 -3.8611 N.3 1 noname -0.0269 29 C19 7.4730 -23.9773 -3.9130 C.3 1 noname -0.0377 30 H1 18.3398 -16.0254 0.8396 H 1 noname 0.0655 31 H2 13.1716 -16.3283 -0.4833 H 1 noname 0.1357 32 H3 13.9446 -14.3603 -0.2873 H 1 noname 0.0640 33 H4 15.6836 -12.8341 0.3457 H 1 noname 0.0640 34 H5 11.7564 -17.9993 -1.0092 H 1 noname 0.0676 35 H6 15.6066 -20.3803 -2.7732 H 1 noname 0.0847 36 H7 20.6717 -13.4721 -1.7961 H 1 noname 0.0408 37 H8 21.0697 -13.7181 -0.0840 H 1 noname 0.0408 38 H9 19.9067 -14.7921 -0.8901 H 1 noname 0.0408 39 H10 19.3396 -11.7809 -2.1642 H 1 noname 0.0408 40 H11 17.7156 -11.9720 -1.4741 H 1 noname 0.0408 41 H12 18.8936 -10.9019 -0.6881 H 1 noname 0.0408 42 H13 10.3933 -20.1583 -2.0882 H 1 noname 0.1528 43 H14 13.5673 -22.2813 -3.6322 H 1 noname 0.0650 44 H15 11.8792 -24.0143 -4.4481 H 1 noname 0.0863 45 H16 8.7891 -21.7722 -2.8100 H 1 noname 0.0816 46 H17 6.8420 -23.2372 -3.4169 H 1 noname 0.0453 47 H18 7.1640 -24.0652 -4.9550 H 1 noname 0.0453 48 H19 7.3440 -24.9413 -3.4199 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 30 1 8 5 8 1 9 5 31 1 10 6 9 2 11 6 32 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 33 1 17 10 13 2 18 10 14 2 19 10 15 1 20 11 16 1 21 12 17 2 22 12 34 1 23 15 18 1 24 15 19 1 25 16 20 2 26 16 35 1 27 17 21 1 28 17 20 1 29 18 36 1 30 18 37 1 31 18 38 1 32 19 39 1 33 19 40 1 34 19 41 1 35 20 22 1 36 21 23 1 37 21 42 1 38 22 23 2 39 22 43 1 40 23 24 1 41 24 25 1 42 24 26 2 43 25 27 2 44 25 44 1 45 26 28 1 46 26 45 1 47 27 28 1 48 28 29 1 49 29 46 1 50 29 47 1 51 29 48 1 @SUBSTRUCTURE 1 noname 1