@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446604 78 83 1 SMALL USER_CHARGES @ATOM 1 Cl1 41.0226 -4.6677 -3.6977 Cl 1 noname -0.0634 2 C1 41.6035 -5.6566 -2.4496 C.2 1 noname 0.0465 3 C2 42.8934 -6.2315 -2.4935 C.2 1 noname 0.0585 4 C3 40.7695 -5.9056 -1.3406 C.2 1 noname 0.0216 5 F1 43.7054 -6.0305 -3.4975 F 1 noname -0.1575 6 C4 43.3344 -7.0445 -1.4345 C.2 1 noname 0.0107 7 C5 41.2124 -6.7195 -0.2796 C.2 1 noname -0.0096 8 C6 42.4993 -7.2884 -0.3325 C.2 1 noname -0.0081 9 N1 40.4004 -6.9555 0.7904 N.3 1 noname -0.0957 10 C7 40.4373 -6.1094 1.8744 C.2 1 noname 0.0966 11 C8 39.5403 -8.0344 0.7915 C.2 1 noname 0.0462 12 O1 41.1962 -5.1154 1.9334 O.2 1 noname -0.2614 13 N2 39.6312 -6.3354 2.9345 N.3 1 noname 0.0972 14 O2 39.5042 -8.8744 -0.2774 O.3 1 noname -0.2626 15 C9 38.6893 -8.2894 1.8825 C.2 1 noname 0.0907 16 C10 38.7732 -7.3813 2.9705 C.2 1 noname 0.0881 17 C11 37.8072 -9.3963 1.8616 C.2 1 noname 0.0597 18 O3 38.0762 -7.4933 4.0026 O.2 1 noname -0.2815 19 N3 36.9792 -9.6503 2.8496 N.2 1 noname -0.2315 20 C12 36.0962 -10.6282 2.9916 C.2 1 noname 0.0057 21 C13 35.1601 -10.4842 4.0326 C.2 1 noname 0.0409 22 C14 36.0421 -11.7862 2.1856 C.2 1 noname -0.0130 23 C15 34.1791 -11.4661 4.2607 C.2 1 noname 0.0669 24 C16 35.0681 -12.7711 2.4167 C.2 1 noname 0.0039 25 F2 33.3200 -11.2891 5.2257 F 1 noname -0.1530 26 C17 34.1260 -12.6241 3.4597 C.2 1 noname 0.0544 27 O4 33.1350 -13.5370 3.7248 O.3 1 noname -0.1899 28 C18 33.1690 -14.8350 3.3008 C.2 1 noname 0.0164 29 C19 32.4049 -15.2549 2.1899 C.2 1 noname 0.0038 30 C20 33.9619 -15.7629 3.9989 C.2 1 noname -0.0059 31 C21 32.4779 -16.6159 1.7979 C.2 1 noname 0.0407 32 C22 31.5858 -14.3699 1.4599 C.2 1 noname 0.0234 33 C23 33.9929 -17.0978 3.5719 C.2 1 noname -0.0051 34 N4 33.2608 -17.4768 2.4960 N.2 1 noname -0.2634 35 C24 31.7498 -17.0698 0.6860 C.2 1 noname 0.0346 36 C25 30.8538 -14.8268 0.3510 C.2 1 noname 0.0426 37 C26 30.9518 -16.1777 -0.0519 C.2 1 noname 0.0550 38 O5 30.0728 -13.9347 -0.3139 O.3 1 noname -0.2657 39 O6 30.2917 -16.6627 -1.1388 O.3 1 noname -0.2611 40 C27 28.6537 -14.0947 -0.2578 C.3 1 noname 0.0424 41 C28 30.5827 -16.1167 -2.4287 C.3 1 noname 0.0547 42 C29 29.7576 -16.8466 -3.4977 C.3 1 noname -0.0162 43 C30 28.2466 -16.7046 -3.2496 C.3 1 noname 0.0004 44 N5 27.8376 -15.2916 -3.1396 N.3 1 noname -0.3031 45 C31 26.4015 -15.1645 -2.8595 C.3 1 noname -0.0017 46 C32 28.0175 -14.5385 -4.3885 C.3 1 noname -0.0017 47 C33 26.0675 -13.7115 -3.2065 C.3 1 noname -0.0392 48 C34 27.1575 -13.2875 -4.1965 C.3 1 noname -0.0392 49 H1 39.8354 -5.4936 -1.2976 H 1 noname 0.0656 50 H2 44.2663 -7.4604 -1.4615 H 1 noname 0.0654 51 H3 42.8292 -7.8774 0.4325 H 1 noname 0.0640 52 H4 39.6682 -5.7314 3.6915 H 1 noname 0.1418 53 H5 40.1182 -8.6453 -1.0064 H 1 noname 0.2193 54 H6 37.8062 -10.0073 1.0426 H 1 noname 0.0849 55 H7 35.1881 -9.6522 4.6257 H 1 noname 0.0677 56 H8 36.7111 -11.9212 1.4267 H 1 noname 0.0646 57 H9 35.0460 -13.5961 1.8167 H 1 noname 0.0652 58 H10 34.5089 -15.4679 4.8089 H 1 noname 0.0666 59 H11 31.5158 -13.3878 1.7340 H 1 noname 0.0659 60 H12 34.5668 -17.7818 4.0670 H 1 noname 0.0840 61 H13 31.8098 -18.0478 0.4020 H 1 noname 0.0674 62 H14 28.3027 -13.9617 0.7661 H 1 noname 0.0535 63 H15 28.3587 -15.0817 -0.6138 H 1 noname 0.0535 64 H16 28.1887 -13.3387 -0.8918 H 1 noname 0.0535 65 H17 31.6427 -16.2506 -2.6557 H 1 noname 0.0572 66 H18 30.3466 -15.0526 -2.4656 H 1 noname 0.0572 67 H19 30.0196 -17.9046 -3.4856 H 1 noname 0.0303 68 H20 30.0036 -16.4376 -4.4776 H 1 noname 0.0303 69 H21 28.0005 -17.2146 -2.3166 H 1 noname 0.0431 70 H22 27.7066 -17.1906 -4.0646 H 1 noname 0.0431 71 H23 26.1865 -15.3765 -1.8115 H 1 noname 0.0430 72 H24 25.8235 -15.8325 -3.5015 H 1 noname 0.0430 73 H25 29.0624 -14.2695 -4.5395 H 1 noname 0.0430 74 H26 27.6495 -15.1115 -5.2415 H 1 noname 0.0430 75 H27 25.0765 -13.6425 -3.6585 H 1 noname 0.0280 76 H28 26.1154 -13.0905 -2.3114 H 1 noname 0.0280 77 H29 27.7574 -12.4865 -3.7644 H 1 noname 0.0280 78 H30 26.7264 -12.9645 -5.1454 H 1 noname 0.0280 @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 49 1 8 6 8 2 9 6 50 1 10 7 9 1 11 7 8 1 12 8 51 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 52 1 21 14 53 1 22 15 17 1 23 15 16 1 24 16 18 2 25 17 19 2 26 17 54 1 27 19 20 1 28 20 21 2 29 20 22 1 30 21 23 1 31 21 55 1 32 22 24 2 33 22 56 1 34 23 25 1 35 23 26 2 36 24 26 1 37 24 57 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 58 1 46 31 34 1 47 31 35 2 48 32 36 1 49 32 59 1 50 33 34 2 51 33 60 1 52 35 37 1 53 35 61 1 54 36 38 1 55 36 37 2 56 37 39 1 57 38 40 1 58 39 41 1 59 40 62 1 60 40 63 1 61 40 64 1 62 41 42 1 63 41 65 1 64 41 66 1 65 42 43 1 66 42 67 1 67 42 68 1 68 43 44 1 69 43 69 1 70 43 70 1 71 44 45 1 72 44 46 1 73 45 47 1 74 45 71 1 75 45 72 1 76 46 48 1 77 46 73 1 78 46 74 1 79 47 48 1 80 47 75 1 81 47 76 1 82 48 77 1 83 48 78 1 @SUBSTRUCTURE 1 noname 1