REMARK Name = BDB043425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.653 0.193 1.845 0.00 0.00 -0.308 N ATOM 2 H LIG 1 2.138 0.166 0.952 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.384 0.728 1.893 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.289 0.796 2.922 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.144 1.250 0.547 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.599 1.366 0.686 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.938 1.440 1.642 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.471 1.157 -0.350 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.079 1.002 -1.510 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.968 1.198 0.022 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.742 1.002 -1.196 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.285 0.602 -2.006 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.027 1.412 -1.333 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.674 1.964 -0.459 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.455 1.100 -2.576 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.811 1.408 -2.991 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.839 0.664 -2.132 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.058 2.921 -3.002 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.905 0.883 -4.432 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.354 0.209 1.139 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.911 -1.221 0.923 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -2.847 -1.754 1.667 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.440 -3.074 1.476 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.088 -3.877 0.539 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.148 -3.360 -0.202 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.561 -2.040 -0.009 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.503 2.600 0.197 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 0.967 2.697 -1.220 0.00 0.00 +0.038 A ATOM 29 N LIG 1 0.245 2.263 -2.305 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.670 1.818 -2.285 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 0.994 2.505 -3.421 0.00 0.00 +0.196 A ATOM 32 N LIG 1 2.133 3.086 -3.123 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 2.116 3.232 -1.761 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 2.321 -0.363 3.013 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.712 -1.707 3.499 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.768 -3.003 2.664 0.00 0.00 -0.009 C ATOM 37 C LIG 1 3.005 -3.864 2.984 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.414 -4.794 1.841 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.201 -5.319 1.087 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.387 -4.191 0.452 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.534 -2.842 1.163 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 3.870 -0.226 2.973 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 4.436 -0.782 4.173 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 4.093 -0.263 4.923 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 4.648 -0.821 1.788 0.00 0.00 +0.110 C BRANCH 45 46 ATOM 46 S LIG 1 4.314 -0.184 0.113 0.00 0.00 -0.083 S BRANCH 46 51 ATOM 47 N LIG 1 5.941 1.966 -0.403 0.00 0.00 -0.295 N ATOM 48 C LIG 1 5.979 3.297 -0.041 0.00 0.00 +0.238 A ATOM 49 N LIG 1 4.984 3.534 0.798 0.00 0.00 -0.124 NA ATOM 50 N LIG 1 4.282 2.369 0.977 0.00 0.00 -0.122 NA ATOM 51 C LIG 1 4.863 1.442 0.256 0.00 0.00 +0.192 A BRANCH 48 52 ATOM 52 C LIG 1 7.004 4.256 -0.523 0.00 0.00 +0.452 C ATOM 53 F LIG 1 6.783 5.527 -0.107 0.00 0.00 -0.163 F ATOM 54 F LIG 1 8.245 3.912 -0.084 0.00 0.00 -0.163 F ATOM 55 F LIG 1 7.076 4.291 -1.878 0.00 0.00 -0.163 F ENDBRANCH 48 52 BRANCH 47 56 ATOM 56 C LIG 1 6.910 1.262 -1.228 0.00 0.00 +0.152 C BRANCH 56 58 ATOM 57 C LIG 1 5.512 1.647 -3.336 0.00 0.00 +0.005 C ATOM 58 C LIG 1 6.604 1.206 -2.697 0.00 0.00 -0.013 C ENDBRANCH 56 58 ENDBRANCH 47 56 ENDBRANCH 46 51 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 21