@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444665 97 98 1 SMALL USER_CHARGES @ATOM 1 F1 31.3546 -10.1402 -2.9905 F 1 noname -0.1655 2 C1 31.4056 -10.4782 -1.7335 C.2 1 noname 0.0228 3 C2 31.6485 -11.8151 -1.3704 C.2 1 noname -0.0072 4 C3 31.2225 -9.5061 -0.7354 C.2 1 noname -0.0072 5 C4 31.7235 -12.1730 -0.0124 C.2 1 noname -0.0402 6 C5 31.2995 -9.8651 0.6205 C.2 1 noname -0.0402 7 C6 31.5614 -11.1990 0.9935 C.2 1 noname -0.0565 8 C7 31.7244 -11.5510 2.4215 C.3 1 noname -0.0024 9 C8 33.0103 -10.9299 3.0176 C.3 1 noname 0.1040 10 N1 34.1183 -11.3769 2.2416 N.3 1 noname -0.0652 11 C9 33.1493 -11.2989 4.4056 C.2 1 noname 0.1442 12 C10 35.3262 -10.7798 2.2327 C.2 1 noname 0.0499 13 O1 33.1172 -10.4498 5.2826 O.2 1 noname -0.2493 14 O2 33.2942 -12.5628 4.7546 O.3 1 noname -0.2138 15 O3 35.5712 -9.8238 3.0007 O.2 1 noname -0.2898 16 C11 36.2912 -11.1688 1.1927 C.3 1 noname 0.0960 17 N2 36.2591 -10.1587 0.1898 N.3 1 noname -0.0660 18 C12 37.7221 -11.2987 1.7567 C.3 1 noname 0.0452 19 C13 35.7691 -10.3357 -1.0581 C.2 1 noname 0.0494 20 C14 38.6891 -11.6617 0.7128 C.2 1 noname 0.0335 21 O4 35.2941 -11.4366 -1.4140 O.2 1 noname -0.2900 22 C15 35.8081 -9.2107 -2.0060 C.3 1 noname 0.0880 23 O5 39.6231 -10.8847 0.4208 O.2 1 noname -0.2978 24 N3 38.5730 -12.8136 0.0418 N.3 1 noname -0.0903 25 N4 35.0610 -8.1356 -1.4440 N.3 1 noname -0.0664 26 C16 37.2570 -8.7346 -2.2510 C.3 1 noname -0.0265 27 C17 34.1080 -7.4276 -2.0960 C.2 1 noname 0.0493 28 C18 38.1789 -9.8236 -2.8449 C.3 1 noname -0.0451 29 O6 33.8539 -7.6656 -3.2979 O.2 1 noname -0.2900 30 C19 33.3740 -6.3456 -1.4069 C.3 1 noname 0.0882 31 C20 37.7089 -10.2555 -4.2439 C.3 1 noname -0.0627 32 C21 39.6148 -9.2865 -2.9309 C.3 1 noname -0.0627 33 N5 33.6969 -6.3435 -0.0169 N.3 1 noname -0.0602 34 C22 33.7379 -4.9785 -2.0178 C.3 1 noname -0.0270 35 C23 32.8048 -6.5174 0.9841 C.2 1 noname 0.0437 36 C24 32.9119 -3.8415 -1.3888 C.3 1 noname -0.0314 37 O7 31.5808 -6.5794 0.7281 O.2 1 noname -0.2846 38 C25 33.2858 -6.6744 2.2981 C.2 1 noname 0.0513 39 C26 33.3269 -2.4715 -1.9478 C.3 1 noname 0.0419 40 N6 34.6288 -6.7044 2.5101 N.2 1 noname -0.1906 41 C27 32.4258 -6.8394 3.4021 C.2 1 noname -0.0027 42 N7 33.0908 -2.4125 -3.3127 N.2 1 noname -0.2644 43 C28 35.1977 -6.8843 3.7302 C.2 1 noname 0.0694 44 C29 32.9777 -7.0293 4.6781 C.2 1 noname -0.0192 45 C30 33.3438 -1.3764 -4.0717 C.2 1 noname -0.1445 46 O8 36.5476 -6.9253 3.8892 O.3 1 noname -0.2412 47 C31 34.3697 -7.0532 4.8502 C.2 1 noname 0.0135 48 N8 33.8627 -0.2444 -3.5746 N.3 1 noname -0.1342 49 N9 33.0767 -1.4554 -5.3796 N.3 1 noname -0.1342 50 C32 37.3906 -6.9462 2.7353 C.3 1 noname 0.0523 51 C33 38.8515 -7.0112 3.1863 C.3 1 noname -0.0410 52 H1 31.7825 -12.5260 -2.0904 H 1 noname 0.0653 53 H2 31.0405 -8.5351 -0.9924 H 1 noname 0.0653 54 H3 31.9164 -13.1430 0.2395 H 1 noname 0.0626 55 H4 31.1795 -9.1500 1.3385 H 1 noname 0.0626 56 H5 30.8564 -11.1949 2.9796 H 1 noname 0.0337 57 H6 31.7784 -12.6359 2.5366 H 1 noname 0.0337 58 H7 32.9333 -9.8409 2.9506 H 1 noname 0.0581 59 H8 33.9602 -12.0828 1.5967 H 1 noname 0.1319 60 H9 33.3832 -12.6928 5.7217 H 1 noname 0.2213 61 H10 35.9872 -12.1357 0.7847 H 1 noname 0.0571 62 H11 36.6031 -9.2827 0.4228 H 1 noname 0.1319 63 H12 37.7401 -12.0657 2.5328 H 1 noname 0.0382 64 H13 38.0241 -10.3477 2.2018 H 1 noname 0.0382 65 H14 35.3730 -9.5256 -2.9560 H 1 noname 0.0566 66 H15 39.2180 -13.0346 -0.6470 H 1 noname 0.1271 67 H16 37.8440 -13.4216 0.2389 H 1 noname 0.1271 68 H17 35.2420 -7.8986 -0.5230 H 1 noname 0.1318 69 H18 37.6860 -8.3906 -1.3080 H 1 noname 0.0290 70 H19 37.2310 -7.8886 -2.9400 H 1 noname 0.0290 71 H20 38.1859 -10.6965 -2.1909 H 1 noname 0.0298 72 H21 32.3069 -6.5185 -1.5619 H 1 noname 0.0566 73 H22 37.6338 -9.3845 -4.8948 H 1 noname 0.0233 74 H23 36.7359 -10.7415 -4.1768 H 1 noname 0.0233 75 H24 38.4228 -10.9615 -4.6688 H 1 noname 0.0233 76 H25 39.9628 -9.0095 -1.9359 H 1 noname 0.0233 77 H26 39.6468 -8.4125 -3.5818 H 1 noname 0.0233 78 H27 40.2718 -10.0585 -3.3329 H 1 noname 0.0233 79 H28 34.6289 -6.2495 0.2321 H 1 noname 0.1322 80 H29 33.5359 -4.9985 -3.0908 H 1 noname 0.0288 81 H30 34.7998 -4.7785 -1.8628 H 1 noname 0.0288 82 H31 33.0679 -3.8345 -0.3088 H 1 noname 0.0286 83 H32 31.8529 -4.0095 -1.5888 H 1 noname 0.0286 84 H33 34.3868 -2.3104 -1.7447 H 1 noname 0.0515 85 H34 32.7458 -1.6984 -1.4407 H 1 noname 0.0515 86 H35 31.4117 -6.8313 3.2822 H 1 noname 0.0647 87 H36 32.3637 -7.1573 5.4831 H 1 noname 0.0624 88 H37 34.7746 -7.2022 5.7752 H 1 noname 0.0667 89 H38 34.0617 -0.1814 -2.6286 H 1 noname 0.1267 90 H39 34.0407 0.5085 -4.1586 H 1 noname 0.1267 91 H40 32.7057 -2.2733 -5.7456 H 1 noname 0.1267 92 H41 33.2557 -0.7033 -5.9626 H 1 noname 0.1267 93 H42 37.1665 -7.8222 2.1253 H 1 noname 0.0569 94 H43 37.2395 -6.0422 2.1423 H 1 noname 0.0569 95 H44 39.5035 -7.0162 2.3123 H 1 noname 0.0254 96 H45 39.0825 -6.1432 3.8053 H 1 noname 0.0254 97 H46 39.0145 -7.9211 3.7643 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 52 1 6 4 6 2 7 4 53 1 8 5 7 2 9 5 54 1 10 6 7 1 11 6 55 1 12 7 8 1 13 8 9 1 14 8 56 1 15 8 57 1 16 9 10 1 17 9 11 1 18 9 58 1 19 10 12 1 20 10 59 1 21 11 13 2 22 11 14 1 23 12 15 2 24 12 16 1 25 14 60 1 26 16 17 1 27 16 18 1 28 16 61 1 29 17 19 1 30 17 62 1 31 18 20 1 32 18 63 1 33 18 64 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 65 1 41 24 66 1 42 24 67 1 43 25 27 1 44 25 68 1 45 26 28 1 46 26 69 1 47 26 70 1 48 27 29 2 49 27 30 1 50 28 31 1 51 28 32 1 52 28 71 1 53 30 33 1 54 30 34 1 55 30 72 1 56 31 73 1 57 31 74 1 58 31 75 1 59 32 76 1 60 32 77 1 61 32 78 1 62 33 35 1 63 33 79 1 64 34 36 1 65 34 80 1 66 34 81 1 67 35 37 2 68 35 38 1 69 36 39 1 70 36 82 1 71 36 83 1 72 38 40 2 73 38 41 1 74 39 42 1 75 39 84 1 76 39 85 1 77 40 43 1 78 41 44 2 79 41 86 1 80 42 45 2 81 43 46 1 82 43 47 2 83 44 47 1 84 44 87 1 85 45 48 1 86 45 49 1 87 46 50 1 88 47 88 1 89 48 89 1 90 48 90 1 91 49 91 1 92 49 92 1 93 50 51 1 94 50 93 1 95 50 94 1 96 51 95 1 97 51 96 1 98 51 97 1 @SUBSTRUCTURE 1 noname 1