@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444660 108 109 1 SMALL USER_CHARGES @ATOM 1 F1 18.3827 -5.3929 -2.0310 F 1 noname -0.1655 2 C1 17.4606 -5.1738 -1.1359 C.2 1 noname 0.0228 3 C2 16.7075 -6.2448 -0.6239 C.2 1 noname -0.0072 4 C3 17.2185 -3.8657 -0.6799 C.2 1 noname -0.0072 5 C4 15.7135 -6.0068 0.3411 C.2 1 noname -0.0402 6 C5 16.2245 -3.6307 0.2861 C.2 1 noname -0.0402 7 C6 15.4634 -4.6987 0.8022 C.2 1 noname -0.0565 8 C7 14.4223 -4.4467 1.8193 C.3 1 noname -0.0024 9 C8 13.2483 -3.5816 1.2953 C.3 1 noname 0.1040 10 N1 12.3222 -3.3865 2.3563 N.3 1 noname -0.0652 11 C9 12.5622 -4.2236 0.2013 C.2 1 noname 0.1442 12 C10 12.5262 -2.5175 3.3694 C.2 1 noname 0.0499 13 O1 12.5202 -3.7025 -0.9006 O.2 1 noname -0.2493 14 O2 11.9501 -5.3796 0.3743 O.3 1 noname -0.2138 15 O3 13.5192 -1.7554 3.3655 O.2 1 noname -0.2898 16 C11 11.6141 -2.5294 4.5225 C.3 1 noname 0.0960 17 N2 12.3911 -2.8244 5.6796 N.3 1 noname -0.0660 18 C12 10.8901 -1.1763 4.6836 C.3 1 noname 0.0452 19 C13 12.4011 -4.0334 6.2787 C.2 1 noname 0.0494 20 C14 9.9750 -1.1783 5.8317 C.2 1 noname 0.0335 21 O4 11.7060 -4.9704 5.8307 O.2 1 noname -0.2900 22 C15 13.2971 -4.3024 7.4097 C.3 1 noname 0.0880 23 O5 10.1220 -0.3512 6.7568 O.2 1 noname -0.2978 24 N3 8.9749 -2.0653 5.9107 N.3 1 noname -0.0903 25 N4 12.4740 -4.7083 8.4968 N.3 1 noname -0.0664 26 C16 14.2931 -5.4344 7.0718 C.3 1 noname -0.0265 27 C17 12.4900 -4.1533 9.7289 C.2 1 noname 0.0493 28 C18 15.1060 -5.1953 5.7778 C.3 1 noname -0.0451 29 O6 13.3350 -3.2772 10.0170 O.2 1 noname -0.2900 30 C19 11.5029 -4.5593 10.7490 C.3 1 noname 0.0878 31 C20 15.9160 -3.8902 5.8418 C.3 1 noname -0.0627 32 C21 16.0570 -6.3803 5.5478 C.3 1 noname -0.0627 33 N5 10.5128 -5.4292 10.1951 N.3 1 noname -0.0707 34 C22 12.2079 -5.2762 11.9181 C.3 1 noname -0.0271 35 C23 9.2087 -5.0992 10.0481 C.2 1 noname 0.0426 36 C24 11.2138 -5.6322 13.0372 C.3 1 noname -0.0314 37 O7 8.7867 -3.9781 10.4081 O.2 1 noname -0.2947 38 C25 8.2687 -6.0652 9.4631 C.3 1 noname 0.0465 39 C26 11.9398 -6.3342 14.1932 C.3 1 noname 0.0419 40 C27 8.6196 -6.4211 8.0721 C.2 1 noname -0.0532 41 N6 11.0217 -6.6632 15.1763 N.2 1 noname -0.2644 42 C28 8.5576 -5.4591 7.0431 C.2 1 noname -0.0155 43 C29 9.0136 -7.7362 7.7531 C.2 1 noname -0.0566 44 C30 11.3067 -7.2891 16.2904 C.2 1 noname -0.1445 45 C31 8.8925 -5.7911 5.7171 C.2 1 noname 0.0273 46 C32 9.3656 -8.0731 6.4361 C.2 1 noname -0.0202 47 N7 12.5537 -7.6821 16.5855 N.3 1 noname -0.1342 48 N8 10.3176 -7.5441 17.1525 N.3 1 noname -0.1342 49 O8 8.8475 -4.7920 4.7921 O.3 1 noname -0.2650 50 C33 9.3255 -7.1031 5.4201 C.2 1 noname 0.0257 51 C34 8.1554 -4.9599 3.5521 C.3 1 noname 0.0507 52 O9 9.7444 -7.4700 4.1801 O.3 1 noname -0.2652 53 C35 8.2564 -3.6538 2.7601 C.3 1 noname -0.0410 54 C36 10.9985 -6.9650 3.7122 C.3 1 noname 0.0507 55 C37 11.3314 -7.6279 2.3741 C.3 1 noname -0.0410 56 H1 16.8795 -7.1958 -0.9498 H 1 noname 0.0653 57 H2 17.7625 -3.0847 -1.0468 H 1 noname 0.0653 58 H3 15.1704 -6.7908 0.7062 H 1 noname 0.0626 59 H4 16.0564 -2.6786 0.6142 H 1 noname 0.0626 60 H5 14.0153 -5.3917 2.1863 H 1 noname 0.0337 61 H6 14.8893 -3.9376 2.6643 H 1 noname 0.0337 62 H7 13.6242 -2.6135 0.9533 H 1 noname 0.0581 63 H8 11.5272 -3.9425 2.3784 H 1 noname 0.1319 64 H9 11.5251 -5.7225 -0.4386 H 1 noname 0.2213 65 H10 10.8591 -3.2994 4.3516 H 1 noname 0.0571 66 H11 12.9891 -2.1403 6.0177 H 1 noname 0.1319 67 H12 10.3120 -0.9683 3.7826 H 1 noname 0.0382 68 H13 11.6270 -0.3813 4.8166 H 1 noname 0.0382 69 H14 13.8601 -3.3993 7.6548 H 1 noname 0.0566 70 H15 8.8539 -2.7292 5.2137 H 1 noname 0.1271 71 H16 8.3829 -2.0523 6.6778 H 1 noname 0.1271 72 H17 11.8230 -5.4053 8.3248 H 1 noname 0.1318 73 H18 13.7410 -6.3694 6.9618 H 1 noname 0.0290 74 H19 14.9851 -5.5423 7.9089 H 1 noname 0.0290 75 H20 14.4280 -5.1433 4.9258 H 1 noname 0.0298 76 H21 11.0439 -3.6472 11.1361 H 1 noname 0.0566 77 H22 16.5520 -3.8902 6.7269 H 1 noname 0.0233 78 H23 15.2420 -3.0342 5.8809 H 1 noname 0.0233 79 H24 16.5380 -3.8022 4.9508 H 1 noname 0.0233 80 H25 15.4809 -7.3033 5.4778 H 1 noname 0.0233 81 H26 16.7630 -6.4573 6.3749 H 1 noname 0.0233 82 H27 16.6060 -6.2343 4.6168 H 1 noname 0.0233 83 H28 10.7938 -6.3072 9.8951 H 1 noname 0.1318 84 H29 12.9759 -4.6212 12.3341 H 1 noname 0.0288 85 H30 12.6809 -6.1912 11.5571 H 1 noname 0.0288 86 H31 10.4438 -6.2982 12.6442 H 1 noname 0.0286 87 H32 10.7417 -4.7202 13.4052 H 1 noname 0.0286 88 H33 8.2636 -6.9532 10.0981 H 1 noname 0.0411 89 H34 7.2626 -5.6401 9.4731 H 1 noname 0.0411 90 H35 12.6988 -5.6651 14.6003 H 1 noname 0.0515 91 H36 12.4188 -7.2402 13.8153 H 1 noname 0.0515 92 H37 8.2705 -4.5040 7.2611 H 1 noname 0.0654 93 H38 9.0565 -8.4491 8.4822 H 1 noname 0.0626 94 H39 9.6695 -9.0232 6.2201 H 1 noname 0.0651 95 H40 13.2757 -7.4991 15.9645 H 1 noname 0.1267 96 H41 12.7357 -8.1461 17.4165 H 1 noname 0.1267 97 H42 9.4136 -7.2611 16.9425 H 1 noname 0.1267 98 H43 10.4996 -8.0081 17.9835 H 1 noname 0.1267 99 H44 8.5944 -5.7609 2.9581 H 1 noname 0.0569 100 H45 7.1043 -5.1849 3.7401 H 1 noname 0.0569 101 H46 7.7133 -3.7558 1.8201 H 1 noname 0.0254 102 H47 7.8233 -2.8378 3.3401 H 1 noname 0.0254 103 H48 9.3023 -3.4318 2.5491 H 1 noname 0.0254 104 H49 10.9484 -5.8839 3.5702 H 1 noname 0.0569 105 H50 11.7904 -7.1999 4.4252 H 1 noname 0.0569 106 H51 12.3114 -7.2909 2.0362 H 1 noname 0.0254 107 H52 11.3454 -8.7110 2.4962 H 1 noname 0.0254 108 H53 10.5783 -7.3569 1.6352 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 56 1 6 4 6 2 7 4 57 1 8 5 7 2 9 5 58 1 10 6 7 1 11 6 59 1 12 7 8 1 13 8 9 1 14 8 60 1 15 8 61 1 16 9 10 1 17 9 11 1 18 9 62 1 19 10 12 1 20 10 63 1 21 11 13 2 22 11 14 1 23 12 15 2 24 12 16 1 25 14 64 1 26 16 17 1 27 16 18 1 28 16 65 1 29 17 19 1 30 17 66 1 31 18 20 1 32 18 67 1 33 18 68 1 34 19 21 2 35 19 22 1 36 20 23 2 37 20 24 1 38 22 25 1 39 22 26 1 40 22 69 1 41 24 70 1 42 24 71 1 43 25 27 1 44 25 72 1 45 26 28 1 46 26 73 1 47 26 74 1 48 27 29 2 49 27 30 1 50 28 31 1 51 28 32 1 52 28 75 1 53 30 33 1 54 30 34 1 55 30 76 1 56 31 77 1 57 31 78 1 58 31 79 1 59 32 80 1 60 32 81 1 61 32 82 1 62 33 35 1 63 33 83 1 64 34 36 1 65 34 84 1 66 34 85 1 67 35 37 2 68 35 38 1 69 36 39 1 70 36 86 1 71 36 87 1 72 38 40 1 73 38 88 1 74 38 89 1 75 39 41 1 76 39 90 1 77 39 91 1 78 40 42 2 79 40 43 1 80 41 44 2 81 42 45 1 82 42 92 1 83 43 46 2 84 43 93 1 85 44 47 1 86 44 48 1 87 45 49 1 88 45 50 2 89 46 50 1 90 46 94 1 91 47 95 1 92 47 96 1 93 48 97 1 94 48 98 1 95 49 51 1 96 50 52 1 97 51 53 1 98 51 99 1 99 51 100 1 100 52 54 1 101 53 101 1 102 53 102 1 103 53 103 1 104 54 55 1 105 54 104 1 106 54 105 1 107 55 106 1 108 55 107 1 109 55 108 1 @SUBSTRUCTURE 1 noname 1