@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442274 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.1373 -11.6804 4.6973 Cl 1 noname -0.0607 2 C1 9.7912 -12.5383 3.3804 C.2 1 noname 0.0542 3 C2 10.9051 -11.9643 2.7224 C.2 1 noname 0.0560 4 C3 9.2471 -13.7773 2.9254 C.2 1 noname 0.0302 5 F1 11.4321 -10.8233 3.0885 F 1 noname -0.1575 6 C4 11.4891 -12.6112 1.6265 C.2 1 noname 0.0108 7 C5 9.8671 -14.4172 1.8125 C.2 1 noname 0.0006 8 C6 8.0381 -14.3822 3.5724 C.3 1 noname 0.0348 9 C7 10.9761 -13.8311 1.1766 C.2 1 noname -0.0095 10 Cl2 9.3600 -15.9021 1.1615 Cl 1 noname -0.0816 11 S1 6.6531 -13.2241 3.6595 S.3 1 noname -0.1008 12 C8 8.3371 -14.9661 4.9665 C.3 1 noname -0.0487 13 C9 6.4031 -12.7811 2.0006 C.2 1 noname -0.0052 14 C10 5.8460 -13.6730 1.0716 C.2 1 noname 0.0409 15 C11 6.8010 -11.5110 1.5576 C.2 1 noname -0.0135 16 N1 5.7060 -13.2899 -0.2182 N.2 1 noname -0.2604 17 N2 5.4490 -14.8979 1.4377 N.3 1 noname -0.1132 18 C12 6.6669 -11.1230 0.2057 C.2 1 noname -0.0371 19 C13 6.0879 -12.0689 -0.6701 C.2 1 noname 0.0033 20 C14 7.1099 -9.8470 -0.2521 C.2 1 noname -0.0382 21 C15 8.2638 -9.2380 0.3068 C.2 1 noname -0.0311 22 C16 6.4159 -9.1550 -1.2830 C.2 1 noname -0.0377 23 C17 8.6877 -7.9850 -0.1600 C.2 1 noname -0.0211 24 C18 6.8468 -7.8969 -1.7460 C.2 1 noname -0.0295 25 C19 7.9887 -7.3280 -1.1680 C.2 1 noname -0.0125 26 C20 9.8367 -7.1860 0.2649 C.3 1 noname 0.0483 27 N3 8.5896 -6.1659 -1.4289 N.3 1 noname -0.1369 28 C21 9.6626 -6.0329 -0.6299 C.2 1 noname 0.1312 29 O1 10.4225 -5.0409 -0.6489 O.2 1 noname -0.2745 30 H1 12.2920 -12.1962 1.1516 H 1 noname 0.0654 31 H2 7.6601 -15.2211 2.9945 H 1 noname 0.0468 32 H3 11.4220 -14.2851 0.3776 H 1 noname 0.0639 33 H4 7.4431 -15.4651 5.3405 H 1 noname 0.0245 34 H5 8.6210 -14.1901 5.6735 H 1 noname 0.0245 35 H6 9.1430 -15.6971 4.8945 H 1 noname 0.0245 36 H7 7.2029 -10.8670 2.2406 H 1 noname 0.0642 37 H8 5.0680 -15.4979 0.7777 H 1 noname 0.1258 38 H9 5.5409 -15.1849 2.3597 H 1 noname 0.1258 39 H10 5.9659 -11.8559 -1.6610 H 1 noname 0.0846 40 H11 8.8047 -9.7019 1.0399 H 1 noname 0.0632 41 H12 5.5768 -9.5609 -1.7000 H 1 noname 0.0629 42 H13 6.3378 -7.4099 -2.4849 H 1 noname 0.0639 43 H14 10.7786 -7.7009 0.0690 H 1 noname 0.0411 44 H15 9.7566 -6.8909 1.3119 H 1 noname 0.0411 45 H16 8.2996 -5.5179 -2.0888 H 1 noname 0.1371 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 6 9 2 9 6 30 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 31 1 15 9 32 1 16 11 13 1 17 12 33 1 18 12 34 1 19 12 35 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 36 1 26 16 19 2 27 17 37 1 28 17 38 1 29 18 20 1 30 18 19 1 31 19 39 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 40 1 36 22 24 2 37 22 41 1 38 23 25 2 39 23 26 1 40 24 25 1 41 24 42 1 42 25 27 1 43 26 28 1 44 26 43 1 45 26 44 1 46 27 28 1 47 27 45 1 48 28 29 2 @SUBSTRUCTURE 1 noname 1