@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446590 83 88 1 SMALL USER_CHARGES @ATOM 1 F1 8.9747 -12.4210 5.6246 F 1 noname -0.1530 2 C1 9.9557 -12.3880 4.7647 C.2 1 noname 0.0669 3 C2 10.2106 -13.4959 3.9298 C.2 1 noname 0.0544 4 C3 10.7496 -11.2299 4.6817 C.2 1 noname 0.0409 5 O1 9.3876 -14.5909 4.0578 O.3 1 noname -0.1899 6 C4 11.2805 -13.4169 3.0108 C.2 1 noname 0.0039 7 C5 11.8156 -11.1559 3.7588 C.2 1 noname 0.0057 8 C6 9.5015 -15.7248 3.3038 C.2 1 noname 0.0164 9 C7 12.0765 -12.2629 2.9328 C.2 1 noname -0.0130 10 N1 12.6155 -10.1118 3.6149 N.2 1 noname -0.2315 11 C8 8.5955 -15.9838 2.2529 C.2 1 noname 0.0038 12 C9 10.5314 -16.6428 3.5858 C.2 1 noname -0.0059 13 C10 12.4585 -8.8708 4.0139 C.2 1 noname 0.0597 14 C11 8.7794 -17.1577 1.4809 C.2 1 noname 0.0407 15 C12 7.5234 -15.1208 1.9479 C.2 1 noname 0.0234 16 C13 10.6614 -17.7917 2.7929 C.2 1 noname -0.0051 17 C14 13.4354 -7.8767 3.7689 C.2 1 noname 0.0907 18 N2 9.7943 -18.0087 1.7750 N.2 1 noname -0.2634 19 C15 7.9154 -17.4377 0.4110 C.2 1 noname 0.0346 20 C16 6.6414 -15.4057 0.8889 C.2 1 noname 0.0426 21 C17 13.2244 -6.5517 4.1900 C.2 1 noname 0.0460 22 C18 14.6614 -8.1367 3.1010 C.2 1 noname 0.0881 23 C19 6.8563 -16.5627 0.1041 C.2 1 noname 0.0550 24 O2 5.6303 -14.5017 0.7080 O.3 1 noname -0.2657 25 O3 12.0643 -6.2456 4.8310 O.3 1 noname -0.2626 26 N3 14.1653 -5.5687 3.9601 N.3 1 noname -0.0970 27 O4 14.9743 -9.2696 2.6751 O.2 1 noname -0.2815 28 N4 15.5603 -7.1476 2.8940 N.3 1 noname 0.0972 29 O5 6.0563 -16.8616 -0.9528 O.3 1 noname -0.2611 30 C20 4.5593 -14.6716 -0.2209 C.3 1 noname 0.0424 31 C21 15.3352 -5.8816 3.3091 C.2 1 noname 0.0965 32 C22 13.9402 -4.2896 4.3731 C.2 1 noname -0.0180 33 C23 6.5922 -16.6786 -2.2657 C.3 1 noname 0.0547 34 O6 16.2272 -5.0346 3.0731 O.2 1 noname -0.2614 35 C24 13.3542 -3.3526 3.4982 C.2 1 noname -0.0078 36 C25 14.2832 -3.8935 5.6821 C.2 1 noname -0.0078 37 C26 5.5532 -17.0955 -3.3147 C.3 1 noname -0.0162 38 C27 13.1181 -2.0345 3.9252 C.2 1 noname 0.0023 39 C28 14.0451 -2.5755 6.1102 C.2 1 noname 0.0023 40 C29 5.2702 -18.6045 -3.2246 C.3 1 noname 0.0005 41 C30 13.4630 -1.6444 5.2312 C.2 1 noname 0.0308 42 N5 4.1911 -19.0314 -4.1406 N.3 1 noname -0.3006 43 F2 13.2420 -0.4234 5.6283 F 1 noname -0.1652 44 C31 3.8421 -20.4354 -3.8415 C.3 1 noname 0.0111 45 C32 4.6030 -18.9224 -5.5565 C.3 1 noname 0.0111 46 C33 2.7130 -20.9183 -4.7635 C.3 1 noname 0.0108 47 C34 3.4780 -19.4133 -6.4815 C.3 1 noname 0.0108 48 N6 3.1380 -20.8143 -6.1704 N.3 1 noname -0.3037 49 C35 2.0579 -21.2803 -7.0564 C.3 1 noname -0.0132 50 H1 10.5516 -10.4429 5.2998 H 1 noname 0.0677 51 H2 11.4875 -14.1979 2.3898 H 1 noname 0.0652 52 H3 12.8464 -12.2298 2.2628 H 1 noname 0.0646 53 H4 11.1844 -16.4688 4.3499 H 1 noname 0.0666 54 H5 11.6014 -8.6087 4.5049 H 1 noname 0.0849 55 H6 7.3744 -14.2757 2.5029 H 1 noname 0.0659 56 H7 11.4084 -18.4627 2.9800 H 1 noname 0.0840 57 H8 8.0573 -18.2776 -0.1499 H 1 noname 0.0674 58 H9 11.9692 -5.3066 5.0951 H 1 noname 0.2193 59 H10 16.3892 -7.3526 2.4351 H 1 noname 0.1418 60 H11 4.0402 -15.6126 -0.0369 H 1 noname 0.0535 61 H12 4.9362 -14.6496 -1.2438 H 1 noname 0.0535 62 H13 3.8533 -13.8506 -0.0929 H 1 noname 0.0535 63 H14 7.4932 -17.2805 -2.4017 H 1 noname 0.0572 64 H15 6.8412 -15.6265 -2.4177 H 1 noname 0.0572 65 H16 13.1011 -3.6295 2.5482 H 1 noname 0.0640 66 H17 14.7071 -4.5645 6.3242 H 1 noname 0.0640 67 H18 5.9471 -16.8515 -4.3006 H 1 noname 0.0303 68 H19 4.6292 -16.5395 -3.1486 H 1 noname 0.0303 69 H20 12.6961 -1.3615 3.2832 H 1 noname 0.0653 70 H21 14.2981 -2.2974 7.0592 H 1 noname 0.0653 71 H22 4.9661 -18.8244 -2.1996 H 1 noname 0.0431 72 H23 6.1861 -19.1564 -3.4406 H 1 noname 0.0431 73 H24 3.5010 -20.5153 -2.8085 H 1 noname 0.0443 74 H25 4.7130 -21.0783 -3.9764 H 1 noname 0.0443 75 H26 5.5010 -19.5163 -5.7375 H 1 noname 0.0443 76 H27 4.8090 -17.8823 -5.8065 H 1 noname 0.0443 77 H28 2.4880 -21.9583 -4.5254 H 1 noname 0.0443 78 H29 1.8230 -20.3113 -4.5884 H 1 noname 0.0443 79 H30 3.8190 -19.3423 -7.5155 H 1 noname 0.0443 80 H31 2.6040 -18.7733 -6.3514 H 1 noname 0.0443 81 H32 2.3749 -21.2012 -8.0973 H 1 noname 0.0394 82 H33 1.8319 -22.3252 -6.8403 H 1 noname 0.0394 83 H34 1.1569 -20.6822 -6.9103 H 1 noname 0.0394 @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 5 8 1 9 6 9 2 10 6 51 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 52 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 53 1 21 13 17 1 22 13 54 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 55 1 27 16 18 2 28 16 56 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 57 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 58 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 59 1 46 29 33 1 47 30 60 1 48 30 61 1 49 30 62 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 63 1 55 33 64 1 56 35 38 1 57 35 65 1 58 36 39 2 59 36 66 1 60 37 40 1 61 37 67 1 62 37 68 1 63 38 41 2 64 38 69 1 65 39 41 1 66 39 70 1 67 40 42 1 68 40 71 1 69 40 72 1 70 41 43 1 71 42 44 1 72 42 45 1 73 44 46 1 74 44 73 1 75 44 74 1 76 45 47 1 77 45 75 1 78 45 76 1 79 46 48 1 80 46 77 1 81 46 78 1 82 47 48 1 83 47 79 1 84 47 80 1 85 48 49 1 86 49 81 1 87 49 82 1 88 49 83 1 @SUBSTRUCTURE 1 noname 1