@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442276 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.8571 -9.3140 6.3857 Cl 1 noname -0.0607 2 C1 18.3861 -7.7281 6.7158 C.2 1 noname 0.0542 3 C2 19.3310 -7.5650 7.7578 C.2 1 noname 0.0560 4 C3 17.9020 -6.5910 5.9998 C.2 1 noname 0.0302 5 F1 19.8099 -8.5719 8.4428 F 1 noname -0.1575 6 C4 19.7939 -6.2880 8.0988 C.2 1 noname 0.0108 7 C5 18.3839 -5.3040 6.3739 C.2 1 noname 0.0006 8 C6 16.9110 -6.7390 4.8869 C.3 1 noname 0.0348 9 C7 19.3219 -5.1650 7.4139 C.2 1 noname -0.0095 10 Cl2 17.9079 -3.8520 5.6329 Cl 1 noname -0.0816 11 S1 17.4989 -5.9350 3.3780 S.3 1 noname -0.1007 12 C8 15.5070 -6.2360 5.2789 C.3 1 noname -0.0487 13 C9 16.3719 -6.3829 2.1371 C.2 1 noname -0.0046 14 C10 16.2209 -7.7138 1.7162 C.2 1 noname 0.0421 15 C11 15.5889 -5.3919 1.5242 C.2 1 noname -0.0123 16 N1 15.3199 -8.0108 0.7523 N.2 1 noname -0.2599 17 N2 16.9608 -8.7008 2.2382 N.3 1 noname -0.1130 18 C12 14.6449 -5.7088 0.5183 C.2 1 noname -0.0361 19 C13 14.5439 -7.0718 0.1574 C.2 1 noname 0.0047 20 C14 13.8309 -4.7078 -0.0946 C.2 1 noname -0.0396 21 C15 13.4399 -3.5409 0.5964 C.2 1 noname 0.0068 22 C16 13.3649 -4.8298 -1.4225 C.2 1 noname -0.0310 23 N3 12.6579 -2.6128 -0.0065 N.2 1 noname -0.2616 24 C17 12.5559 -3.8468 -2.0134 C.2 1 noname -0.0299 25 C18 12.1888 -2.6997 -1.2784 C.2 1 noname 0.0259 26 N4 11.3968 -1.6837 -1.7653 N.3 1 noname -0.0977 27 C19 10.8268 -1.6427 -3.0812 C.3 1 noname 0.0173 28 C20 11.0668 -0.5397 -0.9643 C.3 1 noname 0.0173 29 C21 11.2988 -0.3707 -3.8041 C.3 1 noname 0.0112 30 C22 11.5457 0.7352 -1.6742 C.3 1 noname 0.0112 31 N5 10.9357 0.8222 -3.0151 N.3 1 noname -0.3037 32 C23 11.3996 2.0413 -3.7000 C.3 1 noname -0.0132 33 H1 20.4749 -6.1710 8.8508 H 1 noname 0.0654 34 H2 16.7750 -7.7819 4.6220 H 1 noname 0.0468 35 H3 19.6728 -4.2440 7.6829 H 1 noname 0.0639 36 H4 14.7970 -6.5109 4.4990 H 1 noname 0.0245 37 H5 15.4909 -5.1540 5.3950 H 1 noname 0.0245 38 H6 15.1940 -6.7019 6.2139 H 1 noname 0.0245 39 H7 15.7189 -4.4259 1.8242 H 1 noname 0.0642 40 H8 16.8378 -9.6097 1.9263 H 1 noname 0.1258 41 H9 17.6197 -8.5057 2.9223 H 1 noname 0.1258 42 H10 13.8758 -7.3767 -0.5525 H 1 noname 0.0846 43 H11 13.7258 -3.3818 1.5634 H 1 noname 0.0846 44 H12 13.6208 -5.6417 -1.9854 H 1 noname 0.0630 45 H13 12.2488 -3.9847 -2.9723 H 1 noname 0.0656 46 H14 9.7398 -1.6106 -2.9932 H 1 noname 0.0448 47 H15 11.0857 -2.4956 -3.7021 H 1 noname 0.0448 48 H16 9.9838 -0.4907 -0.8452 H 1 noname 0.0448 49 H17 11.5147 -0.5637 0.0287 H 1 noname 0.0448 50 H18 12.3797 -0.4176 -3.9440 H 1 noname 0.0443 51 H19 10.8147 -0.3226 -4.7810 H 1 noname 0.0443 52 H20 12.6346 0.7142 -1.7531 H 1 noname 0.0443 53 H21 11.2487 1.6012 -1.0812 H 1 noname 0.0443 54 H22 11.1166 2.9193 -3.1180 H 1 noname 0.0394 55 H23 12.4845 2.0243 -3.8190 H 1 noname 0.0394 56 H24 10.9326 2.1093 -4.6829 H 1 noname 0.0394 @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 33 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 34 1 15 9 35 1 16 11 13 1 17 12 36 1 18 12 37 1 19 12 38 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 39 1 26 16 19 2 27 17 40 1 28 17 41 1 29 18 20 1 30 18 19 1 31 19 42 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 43 1 36 22 24 2 37 22 44 1 38 23 25 2 39 24 25 1 40 24 45 1 41 25 26 1 42 26 27 1 43 26 28 1 44 27 29 1 45 27 46 1 46 27 47 1 47 28 30 1 48 28 48 1 49 28 49 1 50 29 31 1 51 29 50 1 52 29 51 1 53 30 31 1 54 30 52 1 55 30 53 1 56 31 32 1 57 32 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1