@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446393 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 12.2491 -18.0066 -1.0688 S.3 1 noname -0.1849 2 C1 11.6270 -16.3926 -1.2147 C.2 1 noname 0.0831 3 C2 10.6131 -18.5576 -1.1527 C.2 1 noname 0.0388 4 N1 10.2860 -16.3206 -1.3157 N.2 1 noname -0.2217 5 C3 12.4640 -15.2576 -1.2256 C.2 1 noname -0.0208 6 C4 9.7010 -17.5235 -1.2837 C.2 1 noname 0.0309 7 C5 11.9280 -13.9575 -1.3596 C.2 1 noname -0.0157 8 C6 13.8619 -15.4035 -1.1006 C.2 1 noname -0.0238 9 C7 12.7619 -12.8205 -1.3606 C.2 1 noname -0.0367 10 C8 14.7019 -14.2775 -1.1105 C.2 1 noname -0.0477 11 C9 14.1548 -12.9914 -1.2415 C.2 1 noname -0.0358 12 C10 12.1729 -11.4744 -1.4995 C.3 1 noname 0.0328 13 N2 11.2388 -11.1694 -0.4555 N.3 1 noname -0.0393 14 C11 9.9058 -11.1733 -0.6264 C.2 1 noname 0.0489 15 C12 11.5808 -10.7723 0.8715 C.3 1 noname 0.0379 16 O1 9.3397 -11.4783 -1.7014 O.2 1 noname -0.2709 17 N3 9.2707 -10.8183 0.5045 N.3 1 noname -0.1301 18 C13 10.2017 -10.5213 1.5295 C.3 1 noname 0.0306 19 C14 12.4137 -9.4773 0.8645 C.3 1 noname -0.0451 20 C15 12.3367 -11.8733 1.6385 C.3 1 noname -0.0451 21 C16 7.9227 -10.7542 0.6706 C.2 1 noname -0.0240 22 C17 7.1187 -11.8952 0.4716 C.2 1 noname -0.0194 23 C18 7.3137 -9.5452 1.0656 C.2 1 noname -0.0194 24 C19 5.7276 -11.8281 0.6586 C.2 1 noname -0.0123 25 C20 5.9216 -9.4771 1.2516 C.2 1 noname -0.0123 26 C21 5.1246 -10.6171 1.0427 C.2 1 noname 0.0083 27 O2 3.7795 -10.5640 1.2407 O.3 1 noname -0.2115 28 C22 2.9045 -10.1249 0.1928 C.3 1 noname 0.5273 29 F1 1.6195 -10.1869 0.6659 F 1 noname -0.1435 30 F2 3.1564 -8.8249 -0.1761 F 1 noname -0.1435 31 F3 2.9874 -10.9379 -0.9120 F 1 noname -0.1435 32 H1 10.3480 -19.5415 -1.1107 H 1 noname 0.0756 33 H2 8.6920 -17.6635 -1.3476 H 1 noname 0.0848 34 H3 10.9189 -13.8295 -1.4546 H 1 noname 0.0633 35 H4 14.2829 -16.3285 -1.0015 H 1 noname 0.0629 36 H5 15.7118 -14.3944 -1.0214 H 1 noname 0.0622 37 H6 14.7718 -12.1794 -1.2435 H 1 noname 0.0626 38 H7 11.6778 -11.4304 -2.4724 H 1 noname 0.0486 39 H8 12.9528 -10.7114 -1.5054 H 1 noname 0.0486 40 H9 10.1026 -9.4823 1.8506 H 1 noname 0.0459 41 H10 10.0436 -11.1833 2.3836 H 1 noname 0.0459 42 H11 12.5437 -9.1183 1.8856 H 1 noname 0.0250 43 H12 11.9036 -8.7123 0.2786 H 1 noname 0.0250 44 H13 13.3956 -9.6662 0.4306 H 1 noname 0.0250 45 H14 11.8007 -12.8192 1.5556 H 1 noname 0.0250 46 H15 12.4147 -11.5992 2.6915 H 1 noname 0.0250 47 H16 13.3417 -11.9912 1.2355 H 1 noname 0.0250 48 H17 7.5466 -12.7791 0.1927 H 1 noname 0.0640 49 H18 7.8826 -8.7111 1.2166 H 1 noname 0.0640 50 H19 5.1546 -12.6601 0.5157 H 1 noname 0.0650 51 H20 5.4896 -8.5991 1.5387 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 32 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 33 1 11 7 9 1 12 7 34 1 13 8 10 2 14 8 35 1 15 9 11 2 16 9 12 1 17 10 11 1 18 10 36 1 19 11 37 1 20 12 13 1 21 12 38 1 22 12 39 1 23 13 14 1 24 13 15 1 25 14 16 2 26 14 17 1 27 15 18 1 28 15 19 1 29 15 20 1 30 17 21 1 31 17 18 1 32 18 40 1 33 18 41 1 34 19 42 1 35 19 43 1 36 19 44 1 37 20 45 1 38 20 46 1 39 20 47 1 40 21 22 2 41 21 23 1 42 22 24 1 43 22 48 1 44 23 25 2 45 23 49 1 46 24 26 2 47 24 50 1 48 25 26 1 49 25 51 1 50 26 27 1 51 27 28 1 52 28 29 1 53 28 30 1 54 28 31 1 @SUBSTRUCTURE 1 noname 1