@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440160 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 26.0987 -23.5411 0.8086 S.3 1 noname -0.1823 2 C1 26.5857 -25.0760 0.1587 C.2 1 noname 0.0856 3 C2 27.5297 -22.8810 0.0986 C.2 1 noname 0.0462 4 N1 27.7417 -25.0460 -0.5302 N.2 1 noname -0.2141 5 C3 25.8246 -26.2499 0.3407 C.2 1 noname -0.0264 6 C4 28.2896 -23.8249 -0.5752 C.2 1 noname 0.0423 7 C5 26.2216 -27.4779 -0.2322 C.2 1 noname 0.0148 8 C6 24.6416 -26.2159 1.1037 C.2 1 noname -0.0251 9 C7 29.5475 -23.5309 -1.2661 C.3 1 noname 0.0444 10 C8 25.4636 -28.6558 -0.0501 C.2 1 noname 0.0364 11 C9 23.8826 -27.3808 1.2938 C.2 1 noname -0.0111 12 S2 30.7515 -22.8699 -0.0981 S.3 1 noname -0.0289 13 O1 25.8405 -29.8478 -0.6051 O.3 1 noname -0.2622 14 C10 24.2815 -28.6028 0.7268 C.2 1 noname 0.0411 15 C11 32.1634 -22.5818 -1.0611 C.2 1 noname 0.0926 16 C12 26.9784 -29.9987 -1.4580 C.3 1 noname 0.0819 17 O2 23.4495 -29.6567 0.9928 O.3 1 noname -0.2656 18 N2 33.2474 -22.0138 -0.4890 N.2 1 noname -0.2335 19 N3 32.1923 -22.9167 -2.3700 N.2 1 noname -0.2335 20 C13 27.0724 -31.4637 -1.8990 C.3 1 noname 0.1133 21 C14 23.6754 -30.9977 0.5539 C.3 1 noname 0.0424 22 C15 34.3543 -21.7807 -1.2250 C.2 1 noname 0.0966 23 C16 33.3033 -22.6827 -3.1009 C.2 1 noname 0.0966 24 F1 28.1643 -31.6416 -2.7119 F 1 noname -0.2483 25 N4 34.3863 -22.1147 -2.5319 N.2 1 noname -0.2300 26 N5 35.4222 -21.2167 -0.6549 N.3 1 noname -0.0762 27 N6 33.3313 -23.0186 -4.3939 N.3 1 noname -0.0762 28 H1 27.7876 -21.8960 0.1717 H 1 noname 0.0759 29 H2 27.0735 -27.5158 -0.7921 H 1 noname 0.0658 30 H3 24.3195 -25.3448 1.5298 H 1 noname 0.0630 31 H4 29.3675 -22.7999 -2.0551 H 1 noname 0.0451 32 H5 29.9435 -24.4448 -1.7091 H 1 noname 0.0451 33 H6 23.0295 -27.3368 1.8518 H 1 noname 0.0651 34 H7 26.8714 -29.3647 -2.3410 H 1 noname 0.0599 35 H8 27.8884 -29.7277 -0.9200 H 1 noname 0.0599 36 H9 27.1704 -32.1016 -1.0210 H 1 noname 0.0648 37 H10 26.1694 -31.7376 -2.4449 H 1 noname 0.0648 38 H11 22.8614 -31.6246 0.9169 H 1 noname 0.0535 39 H12 23.6934 -31.0436 -0.5349 H 1 noname 0.0535 40 H13 24.6164 -31.3756 0.9579 H 1 noname 0.0535 41 H14 36.2182 -21.0476 -1.1819 H 1 noname 0.1273 42 H15 35.3992 -20.9786 0.2840 H 1 noname 0.1273 43 H16 32.5552 -23.4296 -4.8038 H 1 noname 0.1273 44 H17 34.1282 -22.8516 -4.9188 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 29 1 13 8 11 2 14 8 30 1 15 9 12 1 16 9 31 1 17 9 32 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 33 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 34 1 29 16 35 1 30 17 21 1 31 18 22 1 32 19 23 2 33 20 24 1 34 20 36 1 35 20 37 1 36 21 38 1 37 21 39 1 38 21 40 1 39 22 25 2 40 22 26 1 41 23 27 1 42 23 25 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1