@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446088 39 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2736 -13.1525 6.9271 Cl 1 noname -0.0648 2 C1 1.3015 -13.3134 5.2391 C.2 1 noname 0.0376 3 C2 0.1484 -13.0943 4.4521 C.2 1 noname 0.0514 4 C3 2.5105 -13.6754 4.6131 C.2 1 noname -0.0078 5 F1 -0.9975 -12.7582 4.9832 F 1 noname -0.1578 6 C4 0.2174 -13.2413 3.0561 C.2 1 noname 0.0018 7 C5 2.5875 -13.8153 3.2111 C.2 1 noname -0.0451 8 C6 1.4274 -13.6002 2.4401 C.2 1 noname -0.0381 9 C7 3.8585 -14.2033 2.5611 C.3 1 noname 0.0468 10 C8 4.8825 -13.1472 2.6402 C.2 1 noname 0.1312 11 O1 5.3494 -12.8561 3.7643 O.2 1 noname -0.2746 12 N1 5.2945 -12.5611 1.4852 N.3 1 noname -0.1348 13 C9 6.2274 -11.5841 1.2933 C.2 1 noname 0.0088 14 C10 6.9834 -10.9480 2.3053 C.2 1 noname -0.0114 15 C11 6.4374 -11.1920 -0.0447 C.2 1 noname -0.0114 16 C12 7.9194 -9.9509 1.9834 C.2 1 noname 0.0219 17 C13 7.3743 -10.1959 -0.3686 C.2 1 noname 0.0219 18 C14 8.1184 -9.5699 0.6454 C.2 1 noname 0.0182 19 S1 9.2814 -8.3397 0.2624 S 1 noname -0.0856 20 O2 9.2993 -8.0707 -1.3055 O.2 1 noname -0.1934 21 O3 9.1513 -7.1937 1.3565 O.2 1 noname -0.1934 22 N2 10.7614 -9.0527 0.6085 N.3 1 noname 0.1354 23 C15 11.9084 -8.3877 0.4155 C.2 1 noname 0.1467 24 S2 11.9763 -6.7695 -0.1963 S.3 1 noname -0.1284 25 N3 13.0973 -8.9396 0.6886 N.2 1 noname -0.1404 26 C16 13.6883 -6.9605 -0.0343 C.2 1 noname 0.0938 27 N4 14.0863 -8.1496 0.4396 N.2 1 noname -0.1465 28 H1 3.3465 -13.8393 5.1762 H 1 noname 0.0642 29 H2 -0.6126 -13.0862 2.4831 H 1 noname 0.0653 30 H3 1.4614 -13.7032 1.4251 H 1 noname 0.0626 31 H4 4.2464 -15.1053 3.0372 H 1 noname 0.0411 32 H5 3.6804 -14.4363 1.5091 H 1 noname 0.0411 33 H6 4.8614 -12.8881 0.6822 H 1 noname 0.1371 34 H7 6.8633 -11.1980 3.2854 H 1 noname 0.0639 35 H8 5.9043 -11.6340 -0.7946 H 1 noname 0.0639 36 H9 8.4564 -9.4998 2.7244 H 1 noname 0.0639 37 H10 7.5123 -9.9268 -1.3426 H 1 noname 0.0639 38 H11 10.7873 -9.9557 0.9566 H 1 noname 0.1531 39 H12 14.3473 -6.2224 -0.2822 H 1 noname 0.0980 @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 28 1 8 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 1 14 9 31 1 15 9 32 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 33 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 34 1 24 15 17 2 25 15 35 1 26 16 18 2 27 16 36 1 28 17 18 1 29 17 37 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 38 1 36 23 24 1 37 23 25 2 38 24 26 1 39 25 27 1 40 26 27 2 41 26 39 1 @SUBSTRUCTURE 1 noname 1