@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448961 66 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 36.3596 -13.5220 4.6492 Cl 1 noname -0.0843 2 C1 36.6386 -15.0430 3.9642 C.2 1 noname -0.0112 3 C2 35.9565 -15.4250 2.7932 C.2 1 noname -0.0213 4 C3 37.5476 -15.9330 4.5633 C.2 1 noname -0.0269 5 C4 36.1685 -16.6940 2.2073 C.2 1 noname -0.0422 6 C5 37.7716 -17.1960 3.9933 C.2 1 noname -0.0497 7 C6 37.0874 -17.5690 2.8243 C.2 1 noname -0.0517 8 C7 35.4694 -17.1530 0.9703 C.3 1 noname 0.0052 9 C8 34.7233 -16.0499 0.1633 C.3 1 noname 0.0493 10 C9 34.4913 -18.3080 1.2693 C.3 1 noname -0.0302 11 N1 33.4642 -15.6468 0.7493 N.3 1 noname -0.0594 12 C10 34.5783 -16.4089 -1.2766 C.2 1 noname -0.0428 13 C11 33.1892 -17.8599 1.9844 C.3 1 noname 0.0513 14 C12 32.7701 -16.4848 1.5944 C.2 1 noname 0.0487 15 C13 32.8882 -14.3518 0.4484 C.3 1 noname 0.0312 16 C14 35.5083 -15.9158 -2.2176 C.2 1 noname -0.0415 17 C15 33.5302 -17.2328 -1.7406 C.2 1 noname -0.0415 18 C16 32.0321 -18.8359 1.6094 C.3 1 noname 0.0471 19 C17 33.3812 -17.8848 3.5225 C.3 1 noname -0.0507 20 O1 31.6941 -16.0778 2.0915 O.2 1 noname -0.2922 21 C18 31.7601 -14.5097 -0.5955 C.3 1 noname 0.0732 22 C19 33.8962 -13.2807 -0.0095 C.3 1 noname -0.0478 23 C20 35.3952 -16.2348 -3.5816 C.2 1 noname -0.0245 24 C21 33.4112 -17.5558 -3.1026 C.2 1 noname -0.0245 25 C22 32.2371 -20.2359 1.8885 C.2 1 noname 0.1353 26 S1 30.8050 -13.0046 -0.8724 S 1 noname 0.0467 27 C23 34.3452 -17.0567 -4.0286 C.2 1 noname -0.0122 28 O2 33.2611 -20.6779 2.3815 O.2 1 noname -0.2556 29 O3 31.2800 -21.0908 1.5895 O.3 1 noname -0.2186 30 O4 29.4399 -13.5256 -1.5004 O.2 1 noname -0.1910 31 O5 31.7220 -11.9735 -1.6614 O.2 1 noname -0.1910 32 C24 30.3699 -12.2386 0.7036 C.3 1 noname 0.0627 33 Cl2 34.2041 -17.4417 -5.6696 Cl 1 noname -0.0846 34 C25 29.5678 -10.9574 0.4386 C.3 1 noname -0.0463 35 C26 29.5449 -13.2076 1.5636 C.3 1 noname -0.0463 36 H1 35.2905 -14.7770 2.3753 H 1 noname 0.0641 37 H2 38.0496 -15.6690 5.4134 H 1 noname 0.0638 38 H3 38.4306 -17.8420 4.4284 H 1 noname 0.0623 39 H4 37.2614 -18.4900 2.4204 H 1 noname 0.0625 40 H5 36.2504 -17.5529 0.3183 H 1 noname 0.0372 41 H6 35.3983 -15.1968 0.1963 H 1 noname 0.0529 42 H7 34.9963 -19.0700 1.8654 H 1 noname 0.0284 43 H8 34.2323 -18.7780 0.3223 H 1 noname 0.0284 44 H9 32.4491 -13.9487 1.3625 H 1 noname 0.0482 45 H10 36.2762 -15.3187 -1.9096 H 1 noname 0.0626 46 H11 32.8371 -17.5908 -1.0865 H 1 noname 0.0626 47 H12 31.8291 -18.7498 0.5414 H 1 noname 0.0383 48 H13 31.1290 -18.5348 2.1435 H 1 noname 0.0383 49 H14 32.4171 -17.7648 4.0196 H 1 noname 0.0241 50 H15 34.0362 -17.0798 3.8485 H 1 noname 0.0241 51 H16 33.8182 -18.8318 3.8386 H 1 noname 0.0241 52 H17 31.0670 -15.2807 -0.2604 H 1 noname 0.0479 53 H18 32.1840 -14.8167 -1.5505 H 1 noname 0.0479 54 H19 34.7241 -13.2226 0.6975 H 1 noname 0.0247 55 H20 34.2781 -13.5146 -1.0035 H 1 noname 0.0247 56 H21 33.4141 -12.3056 -0.0344 H 1 noname 0.0247 57 H22 36.0802 -15.8647 -4.2416 H 1 noname 0.0638 58 H23 32.6401 -18.1498 -3.4115 H 1 noname 0.0638 59 H24 31.5019 -22.0198 1.8086 H 1 noname 0.2213 60 H25 31.2829 -11.9755 1.2367 H 1 noname 0.0493 61 H26 29.3128 -10.4774 1.3837 H 1 noname 0.0246 62 H27 30.1668 -10.2734 -0.1623 H 1 noname 0.0246 63 H28 28.6528 -11.2024 -0.1032 H 1 noname 0.0246 64 H29 29.2898 -12.7335 2.5117 H 1 noname 0.0246 65 H30 28.6298 -13.4805 1.0377 H 1 noname 0.0246 66 H31 30.1248 -14.1085 1.7617 H 1 noname 0.0246 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 37 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 38 1 12 7 39 1 13 8 9 1 14 8 10 1 15 8 40 1 16 9 11 1 17 9 12 1 18 9 41 1 19 10 13 1 20 10 42 1 21 10 43 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 44 1 33 16 23 1 34 16 45 1 35 17 24 2 36 17 46 1 37 18 25 1 38 18 47 1 39 18 48 1 40 19 49 1 41 19 50 1 42 19 51 1 43 21 26 1 44 21 52 1 45 21 53 1 46 22 54 1 47 22 55 1 48 22 56 1 49 23 27 2 50 23 57 1 51 24 27 1 52 24 58 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 59 1 60 32 34 1 61 32 35 1 62 32 60 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 @SUBSTRUCTURE 1 noname 1