@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444920 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.6634 -7.1930 -0.7877 Cl 1 noname -0.0850 2 C1 3.0404 -8.0379 -0.2876 C.2 1 noname -0.0138 3 C2 4.2483 -7.9068 -0.9976 C.2 1 noname -0.0243 4 C3 2.9853 -8.8738 0.8423 C.2 1 noname -0.0243 5 C4 5.3912 -8.6108 -0.5816 C.2 1 noname -0.0411 6 C5 4.1303 -9.5758 1.2563 C.2 1 noname -0.0411 7 C6 5.3442 -9.4597 0.5464 C.2 1 noname -0.0407 8 C7 6.4511 -10.1596 0.9924 C.2 1 noname -0.0458 9 C8 7.3990 -10.6576 0.1825 C.2 1 noname -0.0451 10 C9 8.4929 -11.3745 0.6305 C.2 1 noname -0.0337 11 C10 9.1459 -11.0694 1.8465 C.2 1 noname -0.0117 12 C11 8.9869 -12.4304 -0.1613 C.2 1 noname -0.0348 13 C12 10.2688 -11.8094 2.2845 C.2 1 noname 0.0535 14 C13 10.0938 -13.1843 0.2606 C.2 1 noname -0.0045 15 C14 10.7267 -12.8813 1.4756 C.2 1 noname 0.0450 16 C15 10.9577 -11.5463 3.4975 C.2 1 noname 0.0315 17 N1 11.7837 -13.6282 1.8746 N.2 1 noname -0.1890 18 C16 10.6097 -10.5123 4.3415 C.2 1 noname 0.0906 19 C17 12.0486 -12.3603 3.8655 C.2 1 noname 0.0566 20 C18 12.4606 -13.4182 3.0326 C.2 1 noname 0.0546 21 O1 10.4697 -10.6953 5.5405 O.2 1 noname -0.2586 22 O2 10.4727 -9.2793 3.8876 O.3 1 noname -0.2184 23 C19 13.5405 -14.2592 3.3627 C.2 1 noname 0.0427 24 O3 14.1715 -14.1091 4.4347 O.2 1 noname -0.2848 25 N2 13.8915 -15.2531 2.5137 N.3 1 noname -0.0601 26 C20 14.9394 -16.1910 2.7508 C.3 1 noname 0.0923 27 C21 15.9214 -16.0839 1.6499 C.2 1 noname 0.0491 28 C22 14.3504 -17.6209 2.8098 C.3 1 noname -0.0034 29 O4 15.5103 -16.3309 0.4910 O.2 1 noname -0.2896 30 N3 17.2313 -15.7309 1.8289 N.3 1 noname -0.0688 31 C23 13.3824 -17.7898 3.9148 C.2 1 noname -0.0660 32 C24 17.7522 -15.4219 3.1219 C.3 1 noname -0.0060 33 C25 18.0972 -15.6608 0.6950 C.3 1 noname -0.0060 34 C26 13.8113 -17.7018 5.2549 C.2 1 noname -0.0475 35 C27 12.0204 -18.0358 3.6459 C.2 1 noname -0.0475 36 C28 12.8933 -17.8517 6.3089 C.2 1 noname -0.0312 37 C29 11.1013 -18.1857 4.6979 C.2 1 noname -0.0312 38 C30 11.5373 -18.0927 6.0309 C.2 1 noname -0.0019 39 O5 10.6583 -18.2346 7.0489 O.3 1 noname -0.2861 40 H1 4.3042 -7.2998 -1.8165 H 1 noname 0.0638 41 H2 2.1173 -8.9778 1.3693 H 1 noname 0.0638 42 H3 6.2601 -8.4937 -1.1045 H 1 noname 0.0629 43 H4 4.0732 -10.1777 2.0793 H 1 noname 0.0629 44 H5 6.5251 -10.3246 1.9694 H 1 noname 0.0629 45 H6 7.3019 -10.5356 -0.7984 H 1 noname 0.0629 46 H7 8.7938 -10.2974 2.4135 H 1 noname 0.0636 47 H8 8.5369 -12.6624 -1.0483 H 1 noname 0.0629 48 H9 10.4338 -13.9533 -0.3182 H 1 noname 0.0645 49 H10 12.5456 -12.1783 4.7406 H 1 noname 0.0655 50 H11 10.2526 -8.6283 4.5856 H 1 noname 0.2216 51 H12 13.3884 -15.3360 1.6878 H 1 noname 0.1322 52 H13 15.4283 -15.9899 3.7028 H 1 noname 0.0570 53 H14 15.1623 -18.3378 2.9489 H 1 noname 0.0337 54 H15 13.8683 -17.8418 1.8539 H 1 noname 0.0337 55 H16 18.8071 -15.1518 3.0720 H 1 noname 0.0399 56 H17 17.2042 -14.5798 3.5500 H 1 noname 0.0399 57 H18 17.6531 -16.2888 3.7780 H 1 noname 0.0399 58 H19 19.1091 -15.3698 0.9811 H 1 noname 0.0399 59 H20 18.1452 -16.6357 0.2071 H 1 noname 0.0399 60 H21 17.7162 -14.9258 -0.0158 H 1 noname 0.0399 61 H22 14.7933 -17.5237 5.4659 H 1 noname 0.0626 62 H23 11.6933 -18.1007 2.6810 H 1 noname 0.0626 63 H24 13.2123 -17.7827 7.2749 H 1 noname 0.0650 64 H25 10.1173 -18.3607 4.4920 H 1 noname 0.0650 65 H26 9.7323 -18.3926 6.7700 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 40 1 6 4 6 2 7 4 41 1 8 5 7 2 9 5 42 1 10 6 7 1 11 6 43 1 12 7 8 1 13 8 9 2 14 8 44 1 15 9 10 1 16 9 45 1 17 10 11 2 18 10 12 1 19 11 13 1 20 11 46 1 21 12 14 2 22 12 47 1 23 13 15 1 24 13 16 2 25 14 15 1 26 14 48 1 27 15 17 2 28 16 18 1 29 16 19 1 30 17 20 1 31 18 21 2 32 18 22 1 33 19 20 2 34 19 49 1 35 20 23 1 36 22 50 1 37 23 24 2 38 23 25 1 39 25 26 1 40 25 51 1 41 26 27 1 42 26 28 1 43 26 52 1 44 27 29 2 45 27 30 1 46 28 31 1 47 28 53 1 48 28 54 1 49 30 32 1 50 30 33 1 51 31 34 2 52 31 35 1 53 32 55 1 54 32 56 1 55 32 57 1 56 33 58 1 57 33 59 1 58 33 60 1 59 34 36 1 60 34 61 1 61 35 37 2 62 35 62 1 63 36 38 2 64 36 63 1 65 37 38 1 66 37 64 1 67 38 39 1 68 39 65 1 @SUBSTRUCTURE 1 noname 1