@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448967 72 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 22.3895 -4.3587 -4.2658 Cl 1 noname -0.0843 2 C1 21.4265 -3.7147 -3.0319 C.2 1 noname -0.0112 3 C2 20.8095 -4.5676 -2.0979 C.2 1 noname -0.0213 4 C3 21.2384 -2.3248 -2.9358 C.2 1 noname -0.0269 5 C4 19.9955 -4.0536 -1.0629 C.2 1 noname -0.0422 6 C5 20.4385 -1.7957 -1.9118 C.2 1 noname -0.0497 7 C6 19.8254 -2.6537 -0.9839 C.2 1 noname -0.0517 8 C7 19.3634 -4.9955 -0.0909 C.3 1 noname 0.0052 9 C8 17.8115 -5.0975 -0.2169 C.3 1 noname 0.0493 10 C9 19.7954 -4.7035 1.3689 C.3 1 noname -0.0302 11 N1 17.1915 -3.8865 0.2691 N.3 1 noname -0.0590 12 C10 17.1835 -6.3184 0.3940 C.2 1 noname -0.0428 13 C11 18.8194 -3.8345 2.2189 C.3 1 noname 0.0513 14 C12 17.6444 -3.3395 1.4501 C.2 1 noname 0.0489 15 C13 16.1265 -3.1845 -0.4367 C.3 1 noname 0.0426 16 C14 17.9154 -7.3562 1.0191 C.2 1 noname -0.0415 17 C15 15.7835 -6.4843 0.3081 C.2 1 noname -0.0415 18 C16 18.2543 -4.6214 3.4389 C.3 1 noname 0.0471 19 C17 19.6113 -2.6065 2.7449 C.3 1 noname -0.0507 20 O1 17.0574 -2.3355 1.9161 O.2 1 noname -0.2922 21 C18 14.8095 -3.2024 0.3872 C.3 1 noname 0.0741 22 C19 15.7625 -3.6074 -1.8916 C.3 1 noname 0.0607 23 C20 17.2774 -8.4771 1.5751 C.2 1 noname -0.0245 24 C21 15.1325 -7.6002 0.8601 C.2 1 noname -0.0245 25 C22 19.2132 -5.1843 4.3579 C.2 1 noname 0.1353 26 S1 13.9935 -1.5965 0.3023 S 1 noname 0.0482 27 C23 16.6293 -3.0084 -3.0225 C.3 1 noname 0.3903 28 C24 15.8794 -8.6001 1.5031 C.2 1 noname -0.0122 29 O2 20.4191 -5.1043 4.1969 O.2 1 noname -0.2556 30 O3 18.7742 -5.8352 5.4158 O.3 1 noname -0.2186 31 O4 13.3985 -1.4804 -1.1675 O.2 1 noname -0.1902 32 O5 15.0054 -0.5165 0.8833 O.2 1 noname -0.1902 33 C25 12.5695 -1.6164 1.4172 C.3 1 noname 0.0709 34 F1 15.9763 -3.1783 -4.2183 F 1 noname -0.1711 35 F2 16.8423 -1.6634 -2.8494 F 1 noname -0.1711 36 F3 17.8312 -3.6473 -3.1414 F 1 noname -0.1711 37 Cl2 15.1054 -9.9470 2.1731 Cl 1 noname -0.0846 38 C26 11.8255 -0.2785 1.2743 C.3 1 noname -0.0437 39 C27 11.6245 -2.7713 1.0433 C.3 1 noname -0.0437 40 C28 13.0394 -1.7844 2.8722 C.3 1 noname -0.0437 41 H1 20.9474 -5.5775 -2.1708 H 1 noname 0.0641 42 H2 21.6804 -1.6927 -3.6057 H 1 noname 0.0638 43 H3 20.3004 -0.7878 -1.8418 H 1 noname 0.0623 44 H4 19.2504 -2.2416 -0.2539 H 1 noname 0.0625 45 H5 19.7634 -5.9824 -0.3309 H 1 noname 0.0372 46 H6 17.6195 -5.2024 -1.2797 H 1 noname 0.0529 47 H7 20.7853 -4.2425 1.3590 H 1 noname 0.0284 48 H8 19.9273 -5.6604 1.8670 H 1 noname 0.0284 49 H9 16.4324 -2.1395 -0.4967 H 1 noname 0.0488 50 H10 18.9293 -7.3192 1.0741 H 1 noname 0.0626 51 H11 15.2195 -5.7883 -0.1667 H 1 noname 0.0626 52 H12 17.6363 -5.4433 3.0780 H 1 noname 0.0383 53 H13 17.6133 -3.9544 4.0189 H 1 noname 0.0383 54 H14 19.0053 -2.0355 3.4499 H 1 noname 0.0241 55 H15 19.8932 -1.9545 1.9170 H 1 noname 0.0241 56 H16 20.5212 -2.9235 3.2519 H 1 noname 0.0241 57 H17 15.0014 -3.4343 1.4332 H 1 noname 0.0479 58 H18 14.1235 -3.9543 0.0003 H 1 noname 0.0479 59 H19 15.7384 -4.6913 -1.9885 H 1 noname 0.0375 60 H20 14.7475 -3.2604 -2.0885 H 1 noname 0.0375 61 H21 17.8383 -9.2020 2.0261 H 1 noname 0.0638 62 H22 14.1166 -7.6771 0.7851 H 1 noname 0.0638 63 H23 19.4901 -6.1901 5.9828 H 1 noname 0.2213 64 H24 10.9575 -0.2604 1.9353 H 1 noname 0.0249 65 H25 12.4944 0.5414 1.5353 H 1 noname 0.0249 66 H26 11.4945 -0.1524 0.2434 H 1 noname 0.0249 67 H27 10.7375 -2.7442 1.6753 H 1 noname 0.0249 68 H28 11.3235 -2.6742 -0.0005 H 1 noname 0.0249 69 H29 12.1314 -3.7262 1.1813 H 1 noname 0.0249 70 H30 12.1845 -1.7373 3.5472 H 1 noname 0.0249 71 H31 13.7403 -0.9884 3.1262 H 1 noname 0.0249 72 H32 13.5363 -2.7463 2.9962 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 41 1 6 4 6 2 7 4 42 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 43 1 12 7 44 1 13 8 9 1 14 8 10 1 15 8 45 1 16 9 11 1 17 9 12 1 18 9 46 1 19 10 13 1 20 10 47 1 21 10 48 1 22 11 14 1 23 11 15 1 24 12 16 2 25 12 17 1 26 13 18 1 27 13 19 1 28 13 14 1 29 14 20 2 30 15 21 1 31 15 22 1 32 15 49 1 33 16 23 1 34 16 50 1 35 17 24 2 36 17 51 1 37 18 25 1 38 18 52 1 39 18 53 1 40 19 54 1 41 19 55 1 42 19 56 1 43 21 26 1 44 21 57 1 45 21 58 1 46 22 27 1 47 22 59 1 48 22 60 1 49 23 28 2 50 23 61 1 51 24 28 1 52 24 62 1 53 25 29 2 54 25 30 1 55 26 31 2 56 26 32 2 57 26 33 1 58 27 34 1 59 27 35 1 60 27 36 1 61 28 37 1 62 30 63 1 63 33 38 1 64 33 39 1 65 33 40 1 66 38 64 1 67 38 65 1 68 38 66 1 69 39 67 1 70 39 68 1 71 39 69 1 72 40 70 1 73 40 71 1 74 40 72 1 @SUBSTRUCTURE 1 noname 1