@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440140 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 6.5931 -14.8534 -0.1802 S.3 1 noname -0.1958 2 C1 4.8900 -14.8023 0.1498 C.2 1 noname 0.0694 3 C2 6.5881 -13.1273 -0.0762 C.2 1 noname 0.0472 4 N1 4.3970 -13.5622 0.3188 N.2 1 noname -0.2169 5 C3 4.0989 -15.9674 0.2248 C.2 1 noname -0.0265 6 C4 5.3270 -12.6072 0.1998 C.2 1 noname 0.0321 7 C5 7.7981 -12.3272 -0.2821 C.3 1 noname 0.0341 8 C6 4.6789 -17.2354 0.0059 C.2 1 noname 0.0138 9 C7 2.7188 -15.8963 0.5179 C.2 1 noname -0.0261 10 C8 5.0179 -11.1800 0.3299 C.3 1 noname 0.0447 11 C9 3.9048 -18.4074 0.0759 C.2 1 noname 0.0363 12 C10 1.9397 -17.0623 0.5779 C.2 1 noname -0.0112 13 S2 5.8749 -10.4850 1.7570 S.3 1 noname -0.0320 14 O1 4.5318 -19.5964 -0.1319 O.3 1 noname -0.2622 15 C11 2.5207 -18.3193 0.3430 C.2 1 noname 0.0402 16 C12 5.4399 -8.8068 1.7270 C.2 1 noname 0.0777 17 C13 4.5807 -20.5523 0.9310 C.3 1 noname 0.0819 18 O2 1.7126 -19.4143 0.3940 O.3 1 noname -0.2657 19 N2 5.8989 -7.9777 2.6942 N.2 1 noname -0.2615 20 N3 4.6478 -8.3068 0.7480 N.2 1 noname -0.2615 21 C14 5.3517 -21.7854 0.4481 C.3 1 noname 0.1133 22 C15 1.5606 -20.2273 -0.7729 C.3 1 noname 0.0424 23 C16 5.5848 -6.6616 2.7072 C.2 1 noname 0.0379 24 C17 4.3047 -6.9986 0.7131 C.2 1 noname 0.0379 25 F1 5.4297 -22.7173 1.4532 F 1 noname -0.2483 26 N4 6.0638 -5.8855 3.6883 N.3 1 noname -0.1151 27 C18 4.7677 -6.1215 1.7042 C.2 1 noname -0.0235 28 N5 3.5216 -6.5565 -0.2788 N.3 1 noname -0.1151 29 H1 8.6341 -12.9862 -0.5151 H 1 noname 0.0288 30 H2 7.6460 -11.6361 -1.1121 H 1 noname 0.0288 31 H3 8.0290 -11.7641 0.6219 H 1 noname 0.0288 32 H4 5.6749 -17.3193 -0.2010 H 1 noname 0.0658 33 H5 2.2707 -14.9932 0.6859 H 1 noname 0.0630 34 H6 3.9438 -11.0500 0.4670 H 1 noname 0.0451 35 H7 5.3259 -10.6560 -0.5750 H 1 noname 0.0451 36 H8 0.9416 -16.9943 0.7830 H 1 noname 0.0651 37 H9 5.0947 -20.1223 1.7932 H 1 noname 0.0599 38 H10 3.5746 -20.8563 1.2261 H 1 noname 0.0599 39 H11 4.8376 -22.2223 -0.4078 H 1 noname 0.0648 40 H12 6.3587 -21.4913 0.1522 H 1 noname 0.0648 41 H13 0.8425 -21.0183 -0.5548 H 1 noname 0.0535 42 H14 1.1825 -19.6272 -1.6019 H 1 noname 0.0535 43 H15 2.5075 -20.6843 -1.0589 H 1 noname 0.0535 44 H16 5.8487 -4.9405 3.7124 H 1 noname 0.1257 45 H17 6.6267 -6.2735 4.3754 H 1 noname 0.1257 46 H18 4.5197 -5.1314 1.6963 H 1 noname 0.0689 47 H19 3.2105 -7.1755 -0.9567 H 1 noname 0.1257 48 H20 3.2665 -5.6215 -0.3197 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 29 1 12 7 30 1 13 7 31 1 14 8 11 1 15 8 32 1 16 9 12 2 17 9 33 1 18 10 13 1 19 10 34 1 20 10 35 1 21 11 14 1 22 11 15 2 23 12 15 1 24 12 36 1 25 13 16 1 26 14 17 1 27 15 18 1 28 16 19 2 29 16 20 1 30 17 21 1 31 17 37 1 32 17 38 1 33 18 22 1 34 19 23 1 35 20 24 2 36 21 25 1 37 21 39 1 38 21 40 1 39 22 41 1 40 22 42 1 41 22 43 1 42 23 26 1 43 23 27 2 44 24 28 1 45 24 27 1 46 26 44 1 47 26 45 1 48 27 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1