@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444941 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.0979 1.0503 1.1379 Cl 1 noname -0.0838 2 C1 10.9370 -0.0256 0.1379 C.2 1 noname -0.0087 3 C2 11.6210 -1.1226 0.6940 C.2 1 noname -0.0137 4 C3 10.9519 0.1733 -1.2540 C.2 1 noname -0.0265 5 C4 12.3290 -2.0397 -0.1219 C.2 1 noname -0.0305 6 C5 11.6470 -0.7226 -2.0811 C.2 1 noname -0.0472 7 C6 13.0220 -3.1517 0.4470 C.2 1 noname -0.0301 8 C7 12.3269 -1.8156 -1.5200 C.2 1 noname -0.0440 9 C8 13.6680 -3.0467 1.7021 C.2 1 noname -0.0082 10 C9 13.0839 -4.3938 -0.2259 C.2 1 noname -0.0312 11 C10 14.3520 -4.1377 2.2873 C.2 1 noname 0.0535 12 C11 13.7649 -5.4878 0.3281 C.2 1 noname -0.0034 13 C12 14.3969 -5.3627 1.5753 C.2 1 noname 0.0473 14 C13 15.0090 -4.0706 3.5434 C.2 1 noname 0.0330 15 N1 15.0580 -6.4248 2.0923 N.2 1 noname -0.1885 16 C14 15.0059 -2.9345 4.3265 C.2 1 noname 0.0909 17 C15 15.6900 -5.2057 4.0305 C.2 1 noname 0.0570 18 C16 15.7070 -6.3997 3.2845 C.2 1 noname 0.0562 19 O1 16.0380 -2.4974 4.8105 O.2 1 noname -0.2586 20 O2 13.8778 -2.3124 4.6215 O.3 1 noname -0.2183 21 C17 16.3690 -7.5588 3.7356 C.2 1 noname 0.0433 22 O3 17.0220 -7.5547 4.8047 O.2 1 noname -0.2847 23 N2 16.3129 -8.6908 2.9966 N.3 1 noname -0.0593 24 C18 16.9519 -9.9128 3.3566 C.3 1 noname 0.1045 25 C19 16.9219 -10.8068 2.2246 C.2 1 noname 0.1484 26 C20 16.2518 -10.5588 4.5798 C.3 1 noname -0.0023 27 O4 15.8637 -11.0208 1.6486 O.2 1 noname -0.2478 28 O5 18.0199 -11.5019 1.9336 O.3 1 noname -0.2044 29 C21 16.9258 -11.7909 5.0398 C.2 1 noname -0.0660 30 C22 17.9668 -12.5219 0.9356 C.3 1 noname 0.0454 31 C23 18.2279 -11.7278 5.5759 C.2 1 noname -0.0475 32 C24 16.2827 -13.0419 4.9439 C.2 1 noname -0.0475 33 C25 18.8799 -12.8978 6.0030 C.2 1 noname -0.0312 34 C26 16.9337 -14.2120 5.3709 C.2 1 noname -0.0312 35 C27 18.2338 -14.1409 5.9000 C.2 1 noname -0.0019 36 O6 18.8658 -15.2619 6.3121 O.3 1 noname -0.2861 37 H1 11.5919 -1.2606 1.7061 H 1 noname 0.0644 38 H2 10.4609 0.9654 -1.6720 H 1 noname 0.0638 39 H3 11.6599 -0.5775 -3.0901 H 1 noname 0.0623 40 H4 12.8339 -2.4436 -2.1460 H 1 noname 0.0629 41 H5 13.6519 -2.1506 2.1922 H 1 noname 0.0636 42 H6 12.6238 -4.5177 -1.1289 H 1 noname 0.0629 43 H7 13.7999 -6.3739 -0.1768 H 1 noname 0.0645 44 H8 16.1680 -5.1626 4.9336 H 1 noname 0.0655 45 H9 14.0008 -1.5343 5.2026 H 1 noname 0.2216 46 H10 15.8238 -8.6607 2.1586 H 1 noname 0.1323 47 H11 17.9959 -9.6998 3.5997 H 1 noname 0.0581 48 H12 15.2147 -10.7708 4.3098 H 1 noname 0.0337 49 H13 16.2398 -9.8487 5.4079 H 1 noname 0.0337 50 H14 17.2507 -13.2909 1.2286 H 1 noname 0.0536 51 H15 17.6688 -12.0928 -0.0223 H 1 noname 0.0536 52 H16 18.9529 -12.9729 0.8336 H 1 noname 0.0536 53 H17 18.7049 -10.8287 5.6540 H 1 noname 0.0626 54 H18 15.3406 -13.1039 4.5559 H 1 noname 0.0626 55 H19 19.8239 -12.8428 6.3870 H 1 noname 0.0650 56 H20 16.4607 -15.1130 5.2940 H 1 noname 0.0650 57 H21 18.3437 -16.0850 6.2132 H 1 noname 0.2181 @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 1 9 5 8 2 10 6 8 1 11 6 39 1 12 7 9 2 13 7 10 1 14 8 40 1 15 9 11 1 16 9 41 1 17 10 12 2 18 10 42 1 19 11 13 1 20 11 14 2 21 12 13 1 22 12 43 1 23 13 15 2 24 14 16 1 25 14 17 1 26 15 18 1 27 16 19 2 28 16 20 1 29 17 18 2 30 17 44 1 31 18 21 1 32 20 45 1 33 21 22 2 34 21 23 1 35 23 24 1 36 23 46 1 37 24 25 1 38 24 26 1 39 24 47 1 40 25 27 2 41 25 28 1 42 26 29 1 43 26 48 1 44 26 49 1 45 28 30 1 46 29 31 2 47 29 32 1 48 30 50 1 49 30 51 1 50 30 52 1 51 31 33 1 52 31 53 1 53 32 34 2 54 32 54 1 55 33 35 2 56 33 55 1 57 34 35 1 58 34 56 1 59 35 36 1 60 36 57 1 @SUBSTRUCTURE 1 noname 1