@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443634 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 26.5671 -7.2222 -0.8897 Cl 1 noname -0.0830 2 C1 26.6451 -5.7822 -0.0056 C.2 1 noname 0.0071 3 C2 27.7870 -5.4831 0.7613 C.2 1 noname 0.0584 4 C3 25.5670 -4.8771 -0.0326 C.2 1 noname 0.0161 5 C4 27.8580 -4.2861 1.4984 C.2 1 noname 0.0759 6 C5 25.6340 -3.6811 0.7024 C.2 1 noname 0.0243 7 S1 29.2699 -3.9311 2.4464 S 1 noname -0.0795 8 C6 26.7760 -3.3851 1.4674 C.2 1 noname 0.0906 9 O1 30.4378 -4.9340 2.0484 O.2 1 noname -0.1921 10 O2 28.7779 -3.7270 3.9444 O.2 1 noname -0.1921 11 N1 29.7869 -2.4061 1.9514 N.3 1 noname 0.0950 12 F1 26.8259 -2.2701 2.1394 F 1 noname -0.1516 13 C7 30.8658 -1.7730 2.4634 C.2 1 noname 0.0380 14 C8 31.2057 -0.4930 1.9845 C.2 1 noname 0.0409 15 C9 31.6617 -2.3560 3.4675 C.2 1 noname -0.0214 16 F2 30.4917 0.0809 1.0536 F 1 noname -0.1601 17 C10 32.3217 0.1879 2.5036 C.2 1 noname 0.0229 18 C11 32.7757 -1.6710 3.9806 C.2 1 noname -0.0299 19 C12 33.1336 -0.3829 3.5136 C.2 1 noname -0.0270 20 C13 34.2716 0.2830 4.0646 C.2 1 noname 0.0524 21 N2 35.0015 -0.3438 5.0386 N.2 1 noname -0.2211 22 C14 34.7075 1.5780 3.6637 C.2 1 noname 0.0097 23 C15 36.0874 0.2321 5.6027 C.2 1 noname 0.1223 24 N3 35.8014 2.1521 4.2367 N.2 1 noname -0.2066 25 N4 36.9403 -0.1758 6.5507 N.3 1 noname -0.0299 26 C16 36.4874 1.4891 5.1957 C.2 1 noname 0.0641 27 N5 37.8433 0.7372 6.7667 N.2 1 noname -0.3623 28 C17 37.6073 1.7862 5.9538 C.2 1 noname 0.0808 29 N6 38.3312 2.9112 5.8978 N.3 1 noname -0.0955 30 H1 28.5729 -6.1351 0.7883 H 1 noname 0.0656 31 H2 24.7320 -5.0811 -0.5835 H 1 noname 0.0639 32 H3 24.8500 -3.0281 0.6774 H 1 noname 0.0654 33 H4 29.2698 -1.9510 1.2675 H 1 noname 0.1507 34 H5 31.4367 -3.2809 3.8335 H 1 noname 0.0640 35 H6 32.5316 1.1130 2.1286 H 1 noname 0.0661 36 H7 33.3266 -2.1299 4.7076 H 1 noname 0.0630 37 H8 34.2124 2.1041 2.9447 H 1 noname 0.0862 38 H9 36.8903 -1.0277 7.0107 H 1 noname 0.1772 39 H10 39.1012 3.0203 6.4769 H 1 noname 0.1259 40 H11 38.0832 3.6142 5.2769 H 1 noname 0.1259 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 2 13 7 10 2 14 7 11 1 15 8 12 1 16 11 13 1 17 11 33 1 18 13 14 2 19 13 15 1 20 14 16 1 21 14 17 1 22 15 18 2 23 15 34 1 24 17 19 2 25 17 35 1 26 18 19 1 27 18 36 1 28 19 20 1 29 20 21 2 30 20 22 1 31 21 23 1 32 22 24 2 33 22 37 1 34 23 25 1 35 23 26 2 36 24 26 1 37 25 27 1 38 25 38 1 39 26 28 1 40 27 28 2 41 28 29 1 42 29 39 1 43 29 40 1 @SUBSTRUCTURE 1 noname 1