@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446621 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 7.3029 -13.3138 5.8922 F 1 noname -0.1530 2 C1 7.6939 -12.9147 4.7142 C.2 1 noname 0.0669 3 C2 7.0288 -13.3587 3.5532 C.2 1 noname 0.0544 4 C3 8.7888 -12.0386 4.6103 C.2 1 noname 0.0409 5 O1 5.9508 -14.1936 3.6543 O.3 1 noname -0.1899 6 C4 7.4608 -12.8996 2.2922 C.2 1 noname 0.0039 7 C5 9.2308 -11.5885 3.3463 C.2 1 noname 0.0057 8 C6 6.0257 -15.4726 3.1773 C.2 1 noname 0.0164 9 C7 8.5498 -12.0185 2.1923 C.2 1 noname -0.0130 10 N1 10.2368 -10.7465 3.1823 N.2 1 noname -0.2315 11 C8 5.2487 -15.8726 2.0683 C.2 1 noname 0.0038 12 C9 6.8607 -16.4066 3.8204 C.2 1 noname -0.0059 13 C10 11.3358 -10.6414 3.8924 C.2 1 noname 0.0597 14 C11 5.3546 -17.2146 1.6203 C.2 1 noname 0.0407 15 C12 4.3886 -14.9855 1.3874 C.2 1 noname 0.0234 16 C13 6.9186 -17.7226 3.3404 C.2 1 noname -0.0051 17 C14 12.3268 -9.6704 3.6165 C.2 1 noname 0.0907 18 N2 6.1746 -18.0806 2.2664 N.2 1 noname -0.2634 19 C15 4.6175 -17.6466 0.5053 C.2 1 noname 0.0346 20 C16 3.6505 -15.4145 0.2634 C.2 1 noname 0.0426 21 C17 13.5158 -9.6333 4.3655 C.2 1 noname 0.0460 22 C18 12.1977 -8.6963 2.5905 C.2 1 noname 0.0881 23 C19 3.7755 -16.7485 -0.1716 C.2 1 noname 0.0550 24 O2 2.8074 -14.6025 -0.4425 O.3 1 noname -0.2657 25 O3 13.6937 -10.5503 5.3546 O.3 1 noname -0.2626 26 N3 14.5007 -8.7012 4.1035 N.3 1 noname -0.0970 27 O4 11.1876 -8.6122 1.8575 O.2 1 noname -0.2815 28 N4 13.1827 -7.7952 2.3645 N.3 1 noname 0.0972 29 O5 3.0944 -17.1625 -1.2696 O.3 1 noname -0.2611 30 C20 2.6614 -13.2084 -0.1585 C.3 1 noname 0.0424 31 C21 14.3197 -7.7831 3.0956 C.2 1 noname 0.0965 32 C22 15.6548 -8.6951 4.8316 C.2 1 noname -0.0180 33 C23 1.8583 -17.8495 -1.0745 C.3 1 noname 0.0547 34 O6 15.1757 -6.9160 2.8076 O.2 1 noname -0.2614 35 C24 16.8267 -9.2771 4.3046 C.2 1 noname -0.0078 36 C25 15.6867 -8.1251 6.1207 C.2 1 noname -0.0078 37 C26 1.2033 -18.0914 -2.4405 C.3 1 noname -0.0162 38 C27 18.0127 -9.2931 5.0587 C.2 1 noname 0.0023 39 C28 16.8727 -8.1440 6.8767 C.2 1 noname 0.0023 40 C29 0.9072 -16.7613 -3.1555 C.3 1 noname 0.0004 41 C30 18.0357 -8.7310 6.3478 C.2 1 noname 0.0308 42 N5 0.0381 -15.8773 -2.3474 N.3 1 noname -0.3031 43 F2 19.1347 -8.7510 7.0478 F 1 noname -0.1652 44 C31 0.1151 -14.5022 -2.8804 C.3 1 noname -0.0018 45 C32 -1.3619 -16.3563 -2.3684 C.3 1 noname -0.0018 46 C33 -0.7299 -13.5411 -2.0313 C.3 1 noname -0.0403 47 C34 -2.2610 -15.4522 -1.5113 C.3 1 noname -0.0403 48 C35 -2.1910 -14.0051 -2.0143 C.3 1 noname -0.0509 49 H1 9.2598 -11.7186 5.4584 H 1 noname 0.0677 50 H2 6.9788 -13.2056 1.4463 H 1 noname 0.0652 51 H3 8.8488 -11.6915 1.2723 H 1 noname 0.0646 52 H4 7.4167 -16.1296 4.6305 H 1 noname 0.0666 53 H5 11.4897 -11.2964 4.6635 H 1 noname 0.0849 54 H6 4.3035 -14.0195 1.7074 H 1 noname 0.0659 55 H7 7.5186 -18.4096 3.7985 H 1 noname 0.0840 56 H8 4.6985 -18.6105 0.1804 H 1 noname 0.0674 57 H9 14.5527 -10.4962 5.8237 H 1 noname 0.2193 58 H10 13.0706 -7.1431 1.6575 H 1 noname 0.1418 59 H11 3.6183 -12.6984 -0.2775 H 1 noname 0.0535 60 H12 2.2883 -13.0634 0.8565 H 1 noname 0.0535 61 H13 1.9443 -12.7833 -0.8615 H 1 noname 0.0535 62 H14 1.1853 -17.2524 -0.4534 H 1 noname 0.0572 63 H15 2.0383 -18.8095 -0.5885 H 1 noname 0.0572 64 H16 16.8157 -9.6901 3.3706 H 1 noname 0.0640 65 H17 14.8467 -7.6980 6.5117 H 1 noname 0.0640 66 H18 0.2842 -18.6574 -2.3055 H 1 noname 0.0303 67 H19 1.8842 -18.6784 -3.0585 H 1 noname 0.0303 68 H20 18.8557 -9.7151 4.6678 H 1 noname 0.0653 69 H21 16.8857 -7.7310 7.8098 H 1 noname 0.0653 70 H22 0.4421 -16.9673 -4.1225 H 1 noname 0.0431 71 H23 1.8632 -16.2663 -3.3355 H 1 noname 0.0431 72 H24 -0.2369 -14.4782 -3.9144 H 1 noname 0.0430 73 H25 1.1511 -14.1602 -2.8523 H 1 noname 0.0430 74 H26 -1.7400 -16.3722 -3.3924 H 1 noname 0.0430 75 H27 -1.4159 -17.3642 -1.9583 H 1 noname 0.0430 76 H28 -0.3429 -13.5251 -1.0113 H 1 noname 0.0279 77 H29 -0.6709 -12.5370 -2.4513 H 1 noname 0.0279 78 H30 -1.9270 -15.4931 -0.4732 H 1 noname 0.0279 79 H31 -3.2911 -15.8061 -1.5682 H 1 noname 0.0279 80 H32 -2.6030 -13.9500 -3.0233 H 1 noname 0.0267 81 H33 -2.7730 -13.3600 -1.3552 H 1 noname 0.0267 @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 5 8 1 9 6 9 2 10 6 50 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 51 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 52 1 21 13 17 1 22 13 53 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 54 1 27 16 18 2 28 16 55 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 56 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 57 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 58 1 46 29 33 1 47 30 59 1 48 30 60 1 49 30 61 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 62 1 55 33 63 1 56 35 38 1 57 35 64 1 58 36 39 2 59 36 65 1 60 37 40 1 61 37 66 1 62 37 67 1 63 38 41 2 64 38 68 1 65 39 41 1 66 39 69 1 67 40 42 1 68 40 70 1 69 40 71 1 70 41 43 1 71 42 44 1 72 42 45 1 73 44 46 1 74 44 72 1 75 44 73 1 76 45 47 1 77 45 74 1 78 45 75 1 79 46 48 1 80 46 76 1 81 46 77 1 82 47 48 1 83 47 78 1 84 47 79 1 85 48 80 1 86 48 81 1 @SUBSTRUCTURE 1 noname 1