@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448963 73 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.8464 -9.2535 0.0931 Cl 1 noname -0.0843 2 C1 18.9913 -10.9386 0.1342 C.2 1 noname -0.0112 3 C2 17.9062 -11.7485 -0.2487 C.2 1 noname -0.0213 4 C3 20.1943 -11.5345 0.5523 C.2 1 noname -0.0269 5 C4 18.0002 -13.1585 -0.2136 C.2 1 noname -0.0422 6 C5 20.3073 -12.9335 0.5854 C.2 1 noname -0.0497 7 C6 19.2192 -13.7355 0.2023 C.2 1 noname -0.0517 8 C7 16.8811 -14.0645 -0.6056 C.3 1 noname 0.0052 9 C8 15.6360 -13.3874 -1.2505 C.3 1 noname 0.0493 10 C9 16.3780 -14.9205 0.5754 C.3 1 noname -0.0302 11 N1 14.8720 -12.6044 -0.3034 N.3 1 noname -0.0591 12 C10 14.8050 -14.3824 -1.9905 C.2 1 noname -0.0428 13 C11 15.5710 -14.1124 1.6265 C.3 1 noname 0.0513 14 C12 14.8609 -12.9463 1.0306 C.2 1 noname 0.0488 15 C13 14.1279 -11.4263 -0.7224 C.3 1 noname 0.0369 16 C14 15.3059 -14.9344 -3.1885 C.2 1 noname -0.0415 17 C15 13.5329 -14.8024 -1.5394 C.2 1 noname -0.0415 18 C16 14.4949 -15.0323 2.2756 C.3 1 noname 0.0471 19 C17 16.5209 -13.5843 2.7306 C.3 1 noname -0.0507 20 O1 14.2108 -12.2382 1.8307 O.2 1 noname -0.2922 21 C18 14.4768 -10.9132 -2.1434 C.3 1 noname -0.0239 22 C19 12.6008 -11.6293 -0.5853 C.3 1 noname 0.0740 23 C20 14.5619 -15.8764 -3.9194 C.2 1 noname -0.0245 24 C21 12.7838 -15.7424 -2.2664 C.2 1 noname -0.0245 25 C22 14.9628 -16.2393 2.9107 C.2 1 noname 0.1353 26 C23 14.0868 -11.6242 -3.4464 C.3 1 noname -0.0486 27 C24 13.5218 -10.2401 -3.1394 C.3 1 noname -0.0486 28 S1 11.7237 -10.0791 -0.2683 S 1 noname 0.0482 29 C25 13.2958 -16.2823 -3.4594 C.2 1 noname -0.0122 30 O2 16.1358 -16.5742 2.9267 O.2 1 noname -0.2556 31 O3 14.0877 -17.0313 3.4957 O.3 1 noname -0.2186 32 O4 10.2537 -10.4181 -0.7682 O.2 1 noname -0.1902 33 O5 12.5397 -8.8540 -0.8712 O.2 1 noname -0.1902 34 C26 11.5367 -9.6831 1.4907 C.3 1 noname 0.0709 35 Cl2 12.3967 -17.4163 -4.3353 Cl 1 noname -0.0846 36 C27 10.4946 -8.5580 1.6168 C.3 1 noname -0.0437 37 C28 11.0406 -10.9120 2.2718 C.3 1 noname -0.0437 38 C29 12.8667 -9.1830 2.0808 C.3 1 noname -0.0437 39 H1 17.0391 -11.3034 -0.5466 H 1 noname 0.0641 40 H2 20.9903 -10.9594 0.8324 H 1 noname 0.0638 41 H3 21.1802 -13.3675 0.8864 H 1 noname 0.0623 42 H4 19.3181 -14.7505 0.2284 H 1 noname 0.0625 43 H5 17.3061 -14.7515 -1.3415 H 1 noname 0.0372 44 H6 16.0420 -12.7163 -2.0065 H 1 noname 0.0529 45 H7 17.2200 -15.4204 1.0555 H 1 noname 0.0284 46 H8 15.7380 -15.7034 0.1675 H 1 noname 0.0284 47 H9 14.4038 -10.6112 -0.0513 H 1 noname 0.0488 48 H10 16.2209 -14.6463 -3.5354 H 1 noname 0.0626 49 H11 13.1438 -14.4273 -0.6764 H 1 noname 0.0626 50 H12 13.7788 -15.3313 1.5086 H 1 noname 0.0383 51 H13 13.9538 -14.4623 3.0336 H 1 noname 0.0383 52 H14 15.9399 -13.1752 3.5587 H 1 noname 0.0241 53 H15 17.1689 -12.7972 2.3426 H 1 noname 0.0241 54 H16 17.1489 -14.3883 3.1127 H 1 noname 0.0241 55 H17 15.4808 -10.4931 -2.0783 H 1 noname 0.0319 56 H18 12.3698 -12.3152 0.2256 H 1 noname 0.0480 57 H19 12.2118 -12.0662 -1.5033 H 1 noname 0.0480 58 H20 14.9478 -16.2593 -4.7834 H 1 noname 0.0638 59 H21 11.8667 -16.0283 -1.9193 H 1 noname 0.0638 60 H22 14.8267 -11.7521 -4.2363 H 1 noname 0.0270 61 H23 13.3967 -12.4672 -3.4623 H 1 noname 0.0270 62 H24 12.4497 -10.1571 -2.9693 H 1 noname 0.0270 63 H25 13.8587 -9.3741 -3.7103 H 1 noname 0.0270 64 H26 14.4887 -17.8283 3.8988 H 1 noname 0.2213 65 H27 10.3785 -8.2699 2.6629 H 1 noname 0.0249 66 H28 10.8206 -7.6919 1.0398 H 1 noname 0.0249 67 H29 9.5345 -8.8999 1.2309 H 1 noname 0.0249 68 H30 10.8165 -10.6320 3.3019 H 1 noname 0.0249 69 H31 10.1385 -11.3050 1.8028 H 1 noname 0.0249 70 H32 11.8056 -11.6870 2.2779 H 1 noname 0.0249 71 H33 12.7366 -8.9360 3.1349 H 1 noname 0.0249 72 H34 13.6297 -9.9509 1.9899 H 1 noname 0.0249 73 H35 13.1967 -8.2940 1.5439 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 40 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 41 1 12 7 42 1 13 8 9 1 14 8 10 1 15 8 43 1 16 9 11 1 17 9 12 1 18 9 44 1 19 10 13 1 20 10 45 1 21 10 46 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 47 1 33 16 23 1 34 16 48 1 35 17 24 2 36 17 49 1 37 18 25 1 38 18 50 1 39 18 51 1 40 19 52 1 41 19 53 1 42 19 54 1 43 21 26 1 44 21 27 1 45 21 55 1 46 22 28 1 47 22 56 1 48 22 57 1 49 23 29 2 50 23 58 1 51 24 29 1 52 24 59 1 53 25 30 2 54 25 31 1 55 26 27 1 56 26 60 1 57 26 61 1 58 27 62 1 59 27 63 1 60 28 32 2 61 28 33 2 62 28 34 1 63 29 35 1 64 31 64 1 65 34 36 1 66 34 37 1 67 34 38 1 68 36 65 1 69 36 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 38 72 1 76 38 73 1 @SUBSTRUCTURE 1 noname 1