@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440158 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 3.4268 -3.1559 0.8108 S.3 1 noname -0.1819 2 C1 3.9707 -4.6219 0.0569 C.2 1 noname 0.0856 3 C2 4.8157 -2.3869 0.1269 C.2 1 noname 0.0465 4 N1 5.1137 -4.4958 -0.6420 N.2 1 noname -0.2138 5 C3 3.2657 -5.8388 0.1669 C.2 1 noname -0.0250 6 C4 5.6057 -3.2519 -0.6159 C.2 1 noname 0.0423 7 C5 3.7406 -7.0148 -0.4529 C.2 1 noname 0.0031 8 C6 2.0646 -5.9018 0.9020 C.2 1 noname -0.0370 9 C7 6.8356 -2.8578 -1.3059 C.3 1 noname 0.0444 10 C8 3.0376 -8.2348 -0.3488 C.2 1 noname 0.0025 11 C9 1.3576 -7.1087 1.0110 C.2 1 noname -0.0475 12 S2 8.0396 -2.2328 -0.1168 S.3 1 noname -0.0289 13 O1 3.4735 -9.3887 -0.9408 O.3 1 noname -0.2727 14 C10 1.8345 -8.2787 0.3901 C.2 1 noname -0.0123 15 C11 9.4225 -1.8457 -1.0888 C.2 1 noname 0.0926 16 C12 4.6584 -9.4576 -1.7398 C.3 1 noname 0.0818 17 C13 1.0515 -9.5187 0.5372 C.3 1 noname 0.0113 18 N2 9.4135 -2.0617 -2.4227 N.2 1 noname -0.2335 19 N3 10.5195 -1.3217 -0.5007 N.2 1 noname -0.2335 20 C14 4.8334 -10.8946 -2.2447 C.3 1 noname 0.1133 21 C15 10.4994 -1.7557 -3.1627 C.2 1 noname 0.0966 22 C16 11.6024 -1.0167 -1.2457 C.2 1 noname 0.0966 23 F1 5.9564 -10.9865 -3.0276 F 1 noname -0.2483 24 N4 11.5963 -1.2326 -2.5776 N.2 1 noname -0.2300 25 N5 10.4864 -1.9736 -4.4806 N.3 1 noname -0.0762 26 N6 12.6863 -0.4976 -0.6616 N.3 1 noname -0.0762 27 H1 5.0307 -1.3989 0.2579 H 1 noname 0.0759 28 H2 4.6095 -6.9858 -0.9879 H 1 noname 0.0657 29 H3 1.6916 -5.0708 1.3640 H 1 noname 0.0630 30 H4 6.6106 -2.0818 -2.0388 H 1 noname 0.0451 31 H5 7.2576 -3.7218 -1.8208 H 1 noname 0.0451 32 H6 0.4886 -7.1347 1.5470 H 1 noname 0.0626 33 H7 4.5704 -8.7856 -2.5967 H 1 noname 0.0599 34 H8 5.5304 -9.1796 -1.1437 H 1 noname 0.0599 35 H9 1.5174 -10.3546 0.0132 H 1 noname 0.0280 36 H10 0.9705 -9.7746 1.5942 H 1 noname 0.0280 37 H11 0.0515 -9.3676 0.1282 H 1 noname 0.0280 38 H12 4.9313 -11.5685 -1.3927 H 1 noname 0.0648 39 H13 3.9603 -11.1815 -2.8316 H 1 noname 0.0648 40 H14 11.2653 -1.7536 -5.0136 H 1 noname 0.1273 41 H15 9.6983 -2.3506 -4.9006 H 1 noname 0.1273 42 H16 12.6913 -0.3426 0.2943 H 1 noname 0.1273 43 H17 13.4643 -0.2776 -1.1966 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 27 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 28 1 13 8 11 2 14 8 29 1 15 9 12 1 16 9 30 1 17 9 31 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 32 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 33 1 29 16 34 1 30 17 35 1 31 17 36 1 32 17 37 1 33 18 21 1 34 19 22 2 35 20 23 1 36 20 38 1 37 20 39 1 38 21 24 2 39 21 25 1 40 22 26 1 41 22 24 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1