@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447620 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 28.8702 -7.0973 -5.4974 S 1 noname -0.0820 2 O1 29.3662 -7.5742 -4.0634 O.2 1 noname -0.1923 3 O2 27.4172 -7.4162 -6.0583 O.2 1 noname -0.1923 4 N1 28.9562 -5.4153 -5.4793 N.3 1 noname 0.0976 5 C1 30.0032 -7.6242 -6.7043 C.2 1 noname 0.0614 6 C2 28.2421 -4.6373 -4.6363 C.2 1 noname 0.0413 7 C3 29.9381 -7.1142 -8.0163 C.2 1 noname 0.1045 8 C4 30.9891 -8.5722 -6.3763 C.2 1 noname 0.0438 9 C5 28.4011 -3.2423 -4.6923 C.2 1 noname 0.0689 10 C6 27.3331 -5.1692 -3.7023 C.2 1 noname -0.0024 11 F1 29.0331 -6.2342 -8.3372 F 1 noname -0.1491 12 C7 30.8561 -7.5491 -8.9892 C.2 1 noname 0.0636 13 C8 31.9060 -9.0081 -7.3482 C.2 1 noname 0.0109 14 O3 29.2730 -2.7042 -5.5922 O.3 1 noname -0.2398 15 N2 27.6831 -2.4572 -3.8513 N.2 1 noname -0.2224 16 C9 26.5911 -4.3412 -2.8283 C.2 1 noname -0.0180 17 C10 31.8400 -8.4961 -8.6562 C.2 1 noname 0.0640 18 C11 29.4269 -1.2862 -5.6731 C.3 1 noname 0.0441 19 C12 26.8060 -2.9492 -2.9442 C.2 1 noname 0.0042 20 C13 25.6730 -4.8821 -1.8773 C.2 1 noname 0.0044 21 F2 32.6899 -8.8990 -9.5571 F 1 noname -0.1601 22 C14 25.8870 -6.1441 -1.2782 C.2 1 noname 0.0254 23 C15 24.5060 -4.1831 -1.4882 C.2 1 noname -0.0052 24 N3 25.0090 -6.6430 -0.3752 N.2 1 noname -0.2051 25 C16 23.6000 -4.7140 -0.5452 C.2 1 noname -0.0022 26 C17 23.8919 -5.9830 0.0057 C.2 1 noname 0.0507 27 C18 22.4149 -4.0850 -0.0981 C.2 1 noname 0.0317 28 N4 23.0679 -6.5539 0.9127 N.2 1 noname -0.2112 29 N5 21.6339 -4.7159 0.8138 N.2 1 noname -0.2391 30 C19 21.9339 -2.7669 -0.5431 C.3 1 noname 0.0399 31 C20 21.9419 -5.9299 1.3188 C.2 1 noname 0.0928 32 N6 21.1378 -6.5098 2.2148 N.3 1 noname -0.0783 33 H1 29.5361 -4.9793 -6.1222 H 1 noname 0.1507 34 H2 31.0401 -8.9481 -5.4293 H 1 noname 0.0641 35 H3 27.2011 -6.1812 -3.6703 H 1 noname 0.0648 36 H4 30.8080 -7.1761 -9.9391 H 1 noname 0.0684 37 H5 32.6179 -9.6961 -7.1002 H 1 noname 0.0653 38 H6 29.7779 -0.8891 -4.7191 H 1 noname 0.0535 39 H7 28.4769 -0.8181 -5.9351 H 1 noname 0.0535 40 H8 30.1609 -1.0541 -6.4451 H 1 noname 0.0535 41 H9 26.3130 -2.2921 -2.3392 H 1 noname 0.0846 42 H10 26.7139 -6.6970 -1.5062 H 1 noname 0.0846 43 H11 24.3090 -3.2771 -1.9102 H 1 noname 0.0638 44 H12 21.8549 -2.1089 0.3219 H 1 noname 0.0296 45 H13 20.9459 -2.8819 -0.9900 H 1 noname 0.0296 46 H14 22.5908 -2.2999 -1.2740 H 1 noname 0.0296 47 H15 20.3298 -6.0588 2.5018 H 1 noname 0.1273 48 H16 21.3648 -7.3808 2.5739 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 33 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 34 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 35 1 19 12 17 2 20 12 36 1 21 13 17 1 22 13 37 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 38 1 29 18 39 1 30 18 40 1 31 19 41 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 42 1 36 23 25 1 37 23 43 1 38 24 26 1 39 25 27 2 40 25 26 1 41 26 28 2 42 27 29 1 43 27 30 1 44 28 31 1 45 29 31 2 46 30 44 1 47 30 45 1 48 30 46 1 49 31 32 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1