REMARK Name = BDB043497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.553 2.117 0.024 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.810 2.118 0.089 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.115 2.401 1.014 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.169 2.602 0.981 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.287 1.543 -1.209 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.472 0.840 -0.706 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.362 0.986 -1.182 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.354 -0.251 0.128 0.00 0.00 +0.233 C ATOM 9 O LIG 1 -1.259 -0.680 0.488 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.678 -0.884 0.589 0.00 0.00 +0.167 C BRANCH 10 11 ATOM 11 N LIG 1 -4.618 0.198 1.046 0.00 0.00 -0.168 NA ATOM 12 H LIG 1 -4.098 0.942 1.523 0.00 0.00 +0.150 HD BRANCH 11 13 ATOM 13 S LIG 1 -5.729 0.896 0.029 0.00 0.00 +0.098 S ATOM 14 O LIG 1 -6.209 2.092 0.675 0.00 0.00 -0.141 OA ATOM 15 O LIG 1 -5.145 0.937 -1.292 0.00 0.00 -0.141 OA BRANCH 13 16 ATOM 16 N LIG 1 -6.954 -0.246 0.062 0.00 0.00 -0.164 NA ATOM 17 C LIG 1 -7.518 -0.542 1.416 0.00 0.00 +0.126 C ATOM 18 C LIG 1 -8.785 -1.409 1.310 0.00 0.00 +0.101 C ATOM 19 N LIG 1 -9.876 -0.820 0.509 0.00 0.00 -0.303 NA ATOM 20 C LIG 1 -10.980 -0.340 1.336 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -9.383 0.250 -0.380 0.00 0.00 +0.101 C ATOM 22 C LIG 1 -8.008 -0.072 -0.988 0.00 0.00 +0.126 C ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -4.191 -1.859 -0.481 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 -3.886 -3.299 -0.118 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -2.599 -3.826 -0.288 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.321 -5.144 0.081 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.328 -5.948 0.616 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.612 -5.434 0.787 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.891 -4.116 0.424 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -1.701 2.688 -2.146 0.00 0.00 +0.058 C BRANCH 30 32 ATOM 31 C LIG 1 -0.110 4.542 -2.731 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -0.559 3.294 -2.917 0.00 0.00 -0.032 C ENDBRANCH 30 32 ENDBRANCH 5 30 ENDBRANCH 1 5 BRANCH 2 33 ATOM 33 C LIG 1 1.808 1.545 -0.810 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 3.038 2.469 -1.001 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 3.519 3.313 0.204 0.00 0.00 -0.009 C ATOM 36 C LIG 1 2.726 4.634 0.349 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.518 5.771 1.001 0.00 0.00 +0.000 C ATOM 38 C LIG 1 4.562 5.250 1.977 0.00 0.00 +0.000 C ATOM 39 C LIG 1 5.583 4.352 1.280 0.00 0.00 +0.000 C ATOM 40 C LIG 1 5.020 3.614 0.064 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 2.184 0.067 -0.487 0.00 0.00 +0.213 C BRANCH 41 42 ATOM 42 C LIG 1 2.801 -0.172 0.901 0.00 0.00 +0.349 C ATOM 43 F LIG 1 1.993 0.331 1.874 0.00 0.00 -0.192 F ATOM 44 F LIG 1 3.968 0.542 0.982 0.00 0.00 -0.192 F BRANCH 42 45 ATOM 45 C LIG 1 3.116 -1.667 1.104 0.00 0.00 +0.285 C ATOM 46 N LIG 1 4.283 -2.079 0.478 0.00 0.00 -0.309 N ATOM 47 H LIG 1 4.979 -1.369 0.261 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 2.404 -2.443 1.738 0.00 0.00 -0.269 OA BRANCH 46 49 ATOM 49 C LIG 1 4.813 -3.417 0.663 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 6.019 -3.648 -0.265 0.00 0.00 +0.103 C BRANCH 50 51 ATOM 51 N LIG 1 7.006 -2.547 -0.197 0.00 0.00 -0.297 NA ATOM 52 C LIG 1 7.667 -2.491 1.130 0.00 0.00 +0.112 C ATOM 53 C LIG 1 9.038 -1.800 1.060 0.00 0.00 +0.175 C ATOM 54 O LIG 1 9.974 -2.515 0.243 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 9.352 -3.259 -0.813 0.00 0.00 +0.175 C ATOM 56 C LIG 1 8.018 -2.653 -1.273 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 1.055 -0.777 -0.765 0.00 0.00 -0.383 OA ATOM 58 H LIG 1 0.389 -0.674 -0.043 0.00 0.00 +0.210 HD ENDBRANCH 41 57 ENDBRANCH 33 41 ENDBRANCH 2 33 TORSDOF 20