@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448966 69 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 30.4203 -2.8845 0.3718 Cl 1 noname -0.0843 2 C1 30.4062 -4.5724 0.2729 C.2 1 noname -0.0112 3 C2 29.2542 -5.2434 -0.1799 C.2 1 noname -0.0213 4 C3 31.5422 -5.3124 0.6470 C.2 1 noname -0.0269 5 C4 29.2151 -6.6543 -0.2579 C.2 1 noname -0.0422 6 C5 31.5221 -6.7133 0.5680 C.2 1 noname -0.0497 7 C6 30.3681 -7.3752 0.1181 C.2 1 noname -0.0517 8 C7 28.0181 -7.4173 -0.7178 C.3 1 noname 0.0052 9 C8 26.8660 -6.5762 -1.3397 C.3 1 noname 0.0493 10 C9 27.4130 -8.2802 0.4081 C.3 1 noname -0.0302 11 N1 26.1320 -5.8022 -0.3617 N.3 1 noname -0.0594 12 C10 25.9810 -7.4172 -2.1967 C.2 1 noname -0.0428 13 C11 26.6760 -7.4561 1.4962 C.3 1 noname 0.0513 14 C12 26.0689 -6.2101 0.9522 C.2 1 noname 0.0487 15 C13 25.4419 -4.5811 -0.7367 C.3 1 noname 0.0312 16 C14 26.4129 -7.7671 -3.4937 C.2 1 noname -0.0415 17 C15 24.7300 -7.8981 -1.7527 C.2 1 noname -0.0415 18 C16 25.5250 -8.3140 2.1023 C.3 1 noname 0.0471 19 C17 27.6579 -7.0580 2.6273 C.3 1 noname -0.0507 20 O1 25.4488 -5.4961 1.7733 O.2 1 noname -0.2922 21 C18 23.9109 -4.7991 -0.7406 C.3 1 noname 0.0735 22 C19 25.8698 -3.9930 -2.0996 C.3 1 noname -0.0478 23 C20 25.6159 -8.5681 -4.3286 C.2 1 noname -0.0245 24 C21 23.9289 -8.7000 -2.5836 C.2 1 noname -0.0245 25 C22 25.8899 -9.5850 2.6773 C.2 1 noname 0.1353 26 S1 22.9458 -3.3000 -0.4425 S 1 noname 0.0482 27 C23 24.3699 -9.0380 -3.8755 C.2 1 noname -0.0122 28 O2 27.0328 -10.0099 2.6934 O.2 1 noname -0.2556 29 O3 24.9459 -10.3389 3.2043 O.3 1 noname -0.2186 30 O4 21.4798 -3.7859 -0.8215 O.2 1 noname -0.1902 31 O5 23.5848 -2.0480 -1.1865 O.2 1 noname -0.1902 32 C24 22.8157 -2.8290 1.3014 C.3 1 noname 0.0709 33 Cl2 23.4088 -10.0050 -4.8765 Cl 1 noname -0.0846 34 C25 21.7897 -1.6869 1.4025 C.3 1 noname -0.0437 35 C26 22.3267 -4.0199 2.1435 C.3 1 noname -0.0437 36 C27 24.1647 -2.3239 1.8434 C.3 1 noname -0.0437 37 H1 28.4351 -4.6953 -0.4419 H 1 noname 0.0641 38 H2 32.3842 -4.8393 0.9780 H 1 noname 0.0638 39 H3 32.3461 -7.2513 0.8391 H 1 noname 0.0623 40 H4 30.3690 -8.3951 0.0661 H 1 noname 0.0625 41 H5 28.3800 -8.1002 -1.4907 H 1 noname 0.0372 42 H6 27.3680 -5.8852 -2.0157 H 1 noname 0.0529 43 H7 28.1940 -8.8881 0.8662 H 1 noname 0.0284 44 H8 26.7040 -8.9711 -0.0507 H 1 noname 0.0284 45 H9 25.6809 -3.8121 -0.0026 H 1 noname 0.0482 46 H10 27.3159 -7.4371 -3.8336 H 1 noname 0.0626 47 H11 24.3949 -7.6680 -0.8186 H 1 noname 0.0626 48 H12 24.7889 -8.5160 1.3223 H 1 noname 0.0383 49 H13 25.0299 -7.7390 2.8873 H 1 noname 0.0383 50 H14 27.1049 -6.6500 3.4743 H 1 noname 0.0241 51 H15 28.3639 -6.3020 2.2833 H 1 noname 0.0241 52 H16 28.2228 -7.9250 2.9663 H 1 noname 0.0241 53 H17 23.6278 -5.5230 0.0214 H 1 noname 0.0479 54 H18 23.6168 -5.2040 -1.7085 H 1 noname 0.0479 55 H19 26.9378 -3.7770 -2.0886 H 1 noname 0.0247 56 H20 25.6448 -4.6930 -2.9046 H 1 noname 0.0247 57 H21 25.3418 -3.0630 -2.2956 H 1 noname 0.0247 58 H22 25.9509 -8.8060 -5.2635 H 1 noname 0.0638 59 H23 23.0268 -9.0339 -2.2385 H 1 noname 0.0638 60 H24 25.2768 -11.1868 3.5663 H 1 noname 0.2213 61 H25 21.6756 -1.3749 2.4415 H 1 noname 0.0249 62 H26 22.1286 -0.8379 0.8075 H 1 noname 0.0249 63 H27 20.8257 -2.0249 1.0215 H 1 noname 0.0249 64 H28 22.1986 -3.7119 3.1815 H 1 noname 0.0249 65 H29 21.3726 -4.3768 1.7545 H 1 noname 0.0249 66 H30 23.0536 -4.8299 2.1015 H 1 noname 0.0249 67 H31 24.0306 -1.9169 2.8465 H 1 noname 0.0249 68 H32 24.8797 -3.1409 1.8925 H 1 noname 0.0249 69 H33 24.5546 -1.5439 1.1905 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 38 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 39 1 12 7 40 1 13 8 9 1 14 8 10 1 15 8 41 1 16 9 11 1 17 9 12 1 18 9 42 1 19 10 13 1 20 10 43 1 21 10 44 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 45 1 33 16 23 1 34 16 46 1 35 17 24 2 36 17 47 1 37 18 25 1 38 18 48 1 39 18 49 1 40 19 50 1 41 19 51 1 42 19 52 1 43 21 26 1 44 21 53 1 45 21 54 1 46 22 55 1 47 22 56 1 48 22 57 1 49 23 27 2 50 23 58 1 51 24 27 1 52 24 59 1 53 25 28 2 54 25 29 1 55 26 30 2 56 26 31 2 57 26 32 1 58 27 33 1 59 29 60 1 60 32 34 1 61 32 35 1 62 32 36 1 63 34 61 1 64 34 62 1 65 34 63 1 66 35 64 1 67 35 65 1 68 35 66 1 69 36 67 1 70 36 68 1 71 36 69 1 @SUBSTRUCTURE 1 noname 1