REMARK Name = BDB010172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.164 -1.243 0.568 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.131 -1.035 1.031 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.616 -1.774 2.095 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.889 -1.422 2.423 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.239 -0.520 1.532 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.077 -2.731 2.734 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.300 -2.901 2.195 0.00 0.00 +0.242 A ATOM 8 N LIG 1 1.194 -0.236 0.673 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.861 -2.226 1.171 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 3.446 0.105 1.408 0.00 0.00 -0.294 N ATOM 11 C LIG 1 4.559 -0.493 0.646 0.00 0.00 +0.108 C ATOM 12 C LIG 1 5.161 -0.933 1.985 0.00 0.00 +0.046 C ATOM 13 C LIG 1 4.316 0.195 2.576 0.00 0.00 +0.111 C BRANCH 11 14 ATOM 14 C LIG 1 4.141 -1.536 -0.477 0.00 0.00 -0.027 A ATOM 15 C LIG 1 4.191 -1.184 -1.844 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.817 -2.069 -2.860 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.380 -3.348 -2.539 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.324 -3.740 -1.207 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.703 -2.848 -0.199 0.00 0.00 +0.005 A ENDBRANCH 11 14 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -1.730 -0.482 -0.454 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.583 0.504 -0.254 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -3.147 -1.927 -1.827 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.124 -0.780 -0.813 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -3.760 0.462 -1.451 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.094 1.634 -0.484 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.346 1.893 -1.345 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.287 0.406 -1.745 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -2.122 -3.979 2.849 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -3.254 -4.308 2.539 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -1.429 -4.568 3.866 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -0.538 -4.153 3.951 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 1.262 0.656 -0.476 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 0.560 1.979 -0.261 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.656 2.691 0.943 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.022 3.927 1.093 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.712 4.487 0.038 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.779 3.794 -1.179 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.149 2.556 -1.326 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.381 5.831 0.190 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.552 5.921 -0.501 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.688 6.136 1.481 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.601 6.851 -0.262 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10