REMARK Name = BDB043508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 -2.340 0.371 0.00 0.00 +0.261 C ATOM 2 N LIG 1 1.008 -3.089 0.987 0.00 0.00 -0.306 N ATOM 3 H LIG 1 0.816 -3.400 1.932 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.183 -1.759 -0.704 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.341 -2.311 1.131 0.00 0.00 +0.293 C BRANCH 5 6 ATOM 6 N LIG 1 -2.101 -1.219 0.585 0.00 0.00 -0.281 N ATOM 7 H LIG 1 -2.265 -1.291 -0.410 0.00 0.00 +0.152 HD ATOM 8 C LIG 1 -1.979 0.027 1.146 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.472 0.227 2.250 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.515 1.181 0.295 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -3.310 2.075 1.194 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -2.822 2.193 2.089 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -4.869 1.562 1.521 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -4.835 0.145 1.790 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -5.451 2.494 2.454 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -5.584 1.792 0.016 0.00 0.00 -0.162 NA ATOM 17 C LIG 1 -6.939 1.166 -0.129 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -8.040 2.226 -0.209 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.889 3.110 -1.329 0.00 0.00 -0.377 OA ATOM 20 C LIG 1 -6.517 3.342 -1.682 0.00 0.00 +0.177 C ATOM 21 C LIG 1 -5.561 3.201 -0.495 0.00 0.00 +0.138 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -1.299 1.932 -0.270 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -1.663 2.984 -1.291 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -1.919 2.626 -2.622 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -2.274 3.597 -3.559 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.374 4.934 -3.176 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.120 5.301 -1.856 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.766 4.332 -0.917 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 O LIG 1 -2.039 -3.514 0.857 0.00 0.00 -0.350 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.123 -3.728 1.761 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 -4.458 -4.981 0.014 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -3.822 -5.034 1.396 0.00 0.00 +0.025 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 2.407 -3.132 0.560 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 2.627 -3.416 -0.940 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 1.894 -4.663 -1.490 0.00 0.00 -0.009 C ATOM 36 C LIG 1 2.336 -5.965 -0.801 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.664 -7.192 -1.414 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.885 -7.268 -2.920 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.438 -5.986 -3.612 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.118 -4.760 -3.010 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 3.255 -1.947 1.109 0.00 0.00 +0.213 C BRANCH 41 42 ATOM 42 C LIG 1 2.884 -0.537 0.610 0.00 0.00 +0.349 C ATOM 43 F LIG 1 1.626 -0.188 1.015 0.00 0.00 -0.192 F ATOM 44 F LIG 1 2.867 -0.506 -0.752 0.00 0.00 -0.192 F BRANCH 42 45 ATOM 45 C LIG 1 3.916 0.485 1.128 0.00 0.00 +0.285 C ATOM 46 N LIG 1 3.359 1.580 1.768 0.00 0.00 -0.309 N ATOM 47 H LIG 1 2.345 1.640 1.803 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 5.129 0.373 0.945 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 4.152 2.717 2.196 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 4.420 3.697 1.037 0.00 0.00 +0.103 C BRANCH 50 51 ATOM 51 N LIG 1 5.105 4.933 1.456 0.00 0.00 -0.297 NA ATOM 52 C LIG 1 5.150 5.926 0.357 0.00 0.00 +0.112 C ATOM 53 C LIG 1 6.483 5.935 -0.406 0.00 0.00 +0.175 C ATOM 54 O LIG 1 7.608 6.239 0.430 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 7.401 5.871 1.802 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.474 4.654 1.953 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 57 ATOM 57 O LIG 1 3.191 -2.006 2.558 0.00 0.00 -0.383 OA ATOM 58 H LIG 1 3.746 -2.755 2.845 0.00 0.00 +0.210 HD ENDBRANCH 41 57 ENDBRANCH 33 41 ENDBRANCH 2 33 TORSDOF 21