@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446596 79 84 1 SMALL USER_CHARGES @ATOM 1 Cl1 50.3336 -6.9582 3.6070 Cl 1 noname -0.0634 2 C1 49.2645 -6.9541 2.2920 C.2 1 noname 0.0465 3 C2 49.7235 -7.0681 0.9600 C.2 1 noname 0.0585 4 C3 47.8825 -6.8361 2.5431 C.2 1 noname 0.0216 5 F1 50.9925 -7.1770 0.6731 F 1 noname -0.1575 6 C4 48.8005 -7.0700 -0.1009 C.2 1 noname 0.0107 7 C5 46.9564 -6.8351 1.4811 C.2 1 noname -0.0096 8 C6 47.4244 -6.9550 0.1571 C.2 1 noname -0.0081 9 N1 45.6173 -6.7330 1.7221 N.3 1 noname -0.0957 10 C7 44.9852 -5.5219 1.5672 C.2 1 noname 0.0966 11 C8 44.8852 -7.8450 2.0912 C.2 1 noname 0.0462 12 O1 45.5922 -4.4759 1.2422 O.2 1 noname -0.2614 13 N2 43.6502 -5.4259 1.7563 N.3 1 noname 0.0972 14 O2 45.5071 -9.0430 2.2622 O.3 1 noname -0.2626 15 C9 43.4921 -7.7759 2.2743 C.2 1 noname 0.0907 16 C10 42.8971 -6.4989 2.0893 C.2 1 noname 0.0881 17 C11 42.7490 -8.9359 2.5993 C.2 1 noname 0.0597 18 O3 41.6700 -6.2968 2.2264 O.2 1 noname -0.2815 19 N3 41.4379 -8.9349 2.6704 N.2 1 noname -0.2315 20 C12 40.6539 -9.9629 2.9444 C.2 1 noname 0.0057 21 C13 40.8798 -10.8279 4.0365 C.2 1 noname 0.0409 22 C14 39.5328 -10.1759 2.1204 C.2 1 noname -0.0130 23 C15 40.0107 -11.9068 4.2825 C.2 1 noname 0.0669 24 C16 38.6727 -11.2618 2.3555 C.2 1 noname 0.0039 25 F2 40.2347 -12.6848 5.3046 F 1 noname -0.1530 26 C17 38.9137 -12.1418 3.4276 C.2 1 noname 0.0544 27 O4 38.0596 -13.1848 3.6516 O.3 1 noname -0.1899 28 C18 38.1826 -14.3328 2.9186 C.2 1 noname 0.0164 29 C19 37.2135 -14.6778 1.9506 C.2 1 noname 0.0038 30 C20 39.2645 -15.2008 3.1627 C.2 1 noname -0.0059 31 C21 37.3775 -15.8917 1.2347 C.2 1 noname 0.0407 32 C22 36.0994 -13.8597 1.6687 C.2 1 noname 0.0234 33 C23 39.3735 -16.3917 2.4307 C.2 1 noname -0.0051 34 N4 38.4384 -16.6947 1.4987 N.2 1 noname -0.2634 35 C24 36.4454 -16.2637 0.2537 C.2 1 noname 0.0346 36 C25 35.1633 -14.2257 0.6767 C.2 1 noname 0.0426 37 C26 35.3493 -15.4316 -0.0312 C.2 1 noname 0.0550 38 O5 34.0682 -13.4686 0.3628 O.3 1 noname -0.2657 39 O6 34.4802 -15.8386 -0.9922 O.3 1 noname -0.2611 40 C27 33.8262 -12.1805 0.9359 C.3 1 noname 0.0424 41 C28 34.4702 -15.1535 -2.2472 C.3 1 noname 0.0547 42 C29 33.6701 -15.9795 -3.2652 C.3 1 noname -0.0162 43 C30 34.1731 -17.4335 -3.3221 C.3 1 noname 0.0006 44 N5 35.6441 -17.4974 -3.4611 N.3 1 noname -0.2986 45 C31 36.0660 -17.1494 -4.8331 C.3 1 noname 0.0219 46 C32 36.1350 -18.8444 -3.1101 C.3 1 noname 0.0219 47 C33 37.5970 -17.1953 -4.9350 C.3 1 noname 0.0595 48 C34 37.6660 -18.8804 -3.2130 C.3 1 noname 0.0595 49 O7 38.0620 -18.4773 -4.5220 O.3 1 noname -0.3786 50 H1 47.5404 -6.7490 3.5021 H 1 noname 0.0656 51 H2 49.1264 -7.1520 -1.0649 H 1 noname 0.0654 52 H3 46.7633 -6.9570 -0.6198 H 1 noname 0.0640 53 H4 43.2191 -4.5658 1.6413 H 1 noname 0.1418 54 H5 46.4771 -9.0299 2.1223 H 1 noname 0.2193 55 H6 43.2490 -9.8169 2.7474 H 1 noname 0.0849 56 H7 41.6738 -10.6648 4.6576 H 1 noname 0.0677 57 H8 39.3447 -9.5458 1.3395 H 1 noname 0.0646 58 H9 37.8697 -11.4118 1.7456 H 1 noname 0.0652 59 H10 39.9635 -14.9707 3.8687 H 1 noname 0.0666 60 H11 35.9684 -12.9906 2.1887 H 1 noname 0.0659 61 H12 40.1515 -17.0287 2.5997 H 1 noname 0.0840 62 H13 36.5664 -17.1357 -0.2622 H 1 noname 0.0674 63 H14 34.6392 -11.4974 0.6829 H 1 noname 0.0535 64 H15 33.7342 -12.2565 2.0210 H 1 noname 0.0535 65 H16 32.8941 -11.7845 0.5329 H 1 noname 0.0535 66 H17 35.4882 -15.0285 -2.6222 H 1 noname 0.0572 67 H18 34.0081 -14.1715 -2.1342 H 1 noname 0.0572 68 H19 33.7561 -15.5174 -4.2482 H 1 noname 0.0303 69 H20 32.6190 -15.9814 -2.9731 H 1 noname 0.0303 70 H21 33.6900 -17.9545 -4.1501 H 1 noname 0.0431 71 H22 33.8770 -17.9195 -2.3910 H 1 noname 0.0431 72 H23 35.6380 -17.8544 -5.5481 H 1 noname 0.0454 73 H24 35.7339 -16.1423 -5.0850 H 1 noname 0.0454 74 H25 35.8500 -19.0884 -2.0860 H 1 noname 0.0454 75 H26 35.7110 -19.5894 -3.7850 H 1 noname 0.0454 76 H27 37.8990 -17.0133 -5.9660 H 1 noname 0.0579 77 H28 38.0280 -16.4252 -4.2940 H 1 noname 0.0579 78 H29 38.0970 -18.2023 -2.4749 H 1 noname 0.0579 79 H30 38.0230 -19.8913 -3.0209 H 1 noname 0.0579 @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 50 1 8 6 8 2 9 6 51 1 10 7 9 1 11 7 8 1 12 8 52 1 13 9 10 1 14 9 11 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 15 2 19 13 16 1 20 13 53 1 21 14 54 1 22 15 17 1 23 15 16 1 24 16 18 2 25 17 19 2 26 17 55 1 27 19 20 1 28 20 21 2 29 20 22 1 30 21 23 1 31 21 56 1 32 22 24 2 33 22 57 1 34 23 25 1 35 23 26 2 36 24 26 1 37 24 58 1 38 26 27 1 39 27 28 1 40 28 29 1 41 28 30 2 42 29 31 1 43 29 32 2 44 30 33 1 45 30 59 1 46 31 34 1 47 31 35 2 48 32 36 1 49 32 60 1 50 33 34 2 51 33 61 1 52 35 37 1 53 35 62 1 54 36 38 1 55 36 37 2 56 37 39 1 57 38 40 1 58 39 41 1 59 40 63 1 60 40 64 1 61 40 65 1 62 41 42 1 63 41 66 1 64 41 67 1 65 42 43 1 66 42 68 1 67 42 69 1 68 43 44 1 69 43 70 1 70 43 71 1 71 44 45 1 72 44 46 1 73 45 47 1 74 45 72 1 75 45 73 1 76 46 48 1 77 46 74 1 78 46 75 1 79 47 49 1 80 47 76 1 81 47 77 1 82 48 49 1 83 48 78 1 84 48 79 1 @SUBSTRUCTURE 1 noname 1