REMARK Name = BDB043507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.756 1.433 0.758 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.042 0.109 0.428 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.001 0.227 -0.467 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.061 1.072 -1.028 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.364 -0.966 0.930 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.664 -0.961 -1.010 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 2.987 -0.471 -1.596 0.00 0.00 +0.231 C ATOM 8 O LIG 1 3.037 0.559 -2.281 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 4.226 -1.275 -1.243 0.00 0.00 +0.381 C ATOM 10 F LIG 1 5.121 -1.275 -2.288 0.00 0.00 -0.187 F ATOM 11 F LIG 1 3.932 -2.599 -1.056 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 4.879 -0.685 0.018 0.00 0.00 +0.290 C ATOM 13 N LIG 1 6.249 -0.502 -0.080 0.00 0.00 -0.309 N ATOM 14 H LIG 1 6.692 -0.672 -0.978 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.243 -0.416 1.034 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 7.038 0.087 0.989 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 C LIG 1 6.891 1.620 1.046 0.00 0.00 +0.103 C BRANCH 17 18 ATOM 18 N LIG 1 7.828 2.273 1.981 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 7.413 3.677 2.210 0.00 0.00 +0.112 C ATOM 20 C LIG 1 8.402 4.420 3.122 0.00 0.00 +0.175 C ATOM 21 O LIG 1 9.725 4.404 2.572 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 10.163 3.051 2.399 0.00 0.00 +0.175 C ATOM 23 C LIG 1 9.216 2.274 1.468 0.00 0.00 +0.112 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 0.788 -1.587 -2.109 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 1.258 -2.956 -2.635 0.00 0.00 -0.009 C ATOM 26 C LIG 1 1.150 -4.063 -1.579 0.00 0.00 +0.003 C ATOM 27 C LIG 1 1.699 -5.398 -2.091 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.559 -5.583 -3.602 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.354 -4.837 -4.151 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.451 -3.331 -3.897 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -2.191 1.183 0.850 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.507 0.687 1.679 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.966 1.127 -0.285 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.534 1.406 -1.404 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.446 0.805 -0.036 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -5.204 2.105 -0.078 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.933 2.623 -0.919 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -4.937 3.110 1.244 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -4.971 2.298 2.435 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -3.825 3.963 0.910 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.344 4.009 1.167 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -7.633 3.297 1.399 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -8.500 3.334 0.135 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.827 4.662 -0.296 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -7.843 5.641 0.066 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -6.421 5.074 0.134 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.004 -0.105 -1.141 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -4.543 -1.536 -1.001 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.181 -2.405 -0.105 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -4.752 -3.731 0.034 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -3.680 -4.203 -0.721 0.00 0.00 +0.120 A ATOM 52 C LIG 1 -3.045 -3.338 -1.614 0.00 0.00 +0.046 A ATOM 53 C LIG 1 -3.465 -2.014 -1.752 0.00 0.00 +0.007 A BRANCH 51 54 ATOM 54 O LIG 1 -3.167 -5.471 -0.691 0.00 0.00 -0.495 OA ATOM 55 C LIG 1 -3.698 -6.356 0.287 0.00 0.00 +0.277 C ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 56 ATOM 56 C LIG 1 -0.185 2.071 2.036 0.00 0.00 +0.058 C BRANCH 56 58 ATOM 57 C LIG 1 -1.309 1.722 4.260 0.00 0.00 +0.004 C ATOM 58 C LIG 1 -0.468 1.305 3.305 0.00 0.00 -0.032 C ENDBRANCH 56 58 ENDBRANCH 1 56 TORSDOF 20