REMARK Name = BDB022828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.648 0.948 -0.015 0.00 0.00 +0.014 C ATOM 2 C LIG 1 0.311 -0.199 -0.385 0.00 0.00 -0.001 C ATOM 3 C LIG 1 0.990 0.010 -1.754 0.00 0.00 +0.151 C ATOM 4 C LIG 1 2.192 0.952 -1.493 0.00 0.00 +0.166 C ATOM 5 C LIG 1 2.446 0.959 0.031 0.00 0.00 +0.120 C ATOM 6 C LIG 1 1.549 -0.178 0.547 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 3.861 0.900 0.384 0.00 0.00 -0.326 N ATOM 8 C LIG 1 4.448 0.183 1.403 0.00 0.00 +0.146 A ATOM 9 C LIG 1 5.810 0.461 1.400 0.00 0.00 +0.058 A ATOM 10 C LIG 1 6.596 -0.192 2.361 0.00 0.00 +0.129 A ATOM 11 N LIG 1 6.003 -1.030 3.230 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 4.673 -1.207 3.132 0.00 0.00 +0.225 A ATOM 13 C LIG 1 6.042 1.402 0.363 0.00 0.00 +0.032 A ATOM 14 N LIG 1 3.822 -0.645 2.259 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 4.827 1.683 -0.219 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 7.966 -0.005 2.490 0.00 0.00 -0.343 N ATOM 17 H LIG 1 8.282 -0.325 3.398 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 8.295 0.903 2.196 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 0.156 0.603 -2.746 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.561 -0.015 -2.973 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 1.892 2.280 -1.943 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 1.169 2.162 -2.597 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 -0.383 -1.584 -0.228 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 -1.428 -2.017 -1.265 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -2.746 -1.294 -1.225 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -3.193 -0.566 -2.326 0.00 0.00 +0.162 A ATOM 27 F LIG 1 -2.423 -0.480 -3.421 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -4.417 0.091 -2.292 0.00 0.00 +0.168 A ATOM 29 F LIG 1 -4.815 0.791 -3.367 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -5.232 0.030 -1.154 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -4.807 -0.708 -0.033 0.00 0.00 +0.076 A ATOM 32 N LIG 1 -5.546 -0.807 1.084 0.00 0.00 -0.232 NA ATOM 33 C LIG 1 -6.732 -0.177 1.132 0.00 0.00 +0.117 A ATOM 34 C LIG 1 -7.226 0.581 0.084 0.00 0.00 +0.044 A ATOM 35 C LIG 1 -6.469 0.682 -1.077 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -3.576 -1.357 -0.093 0.00 0.00 +0.035 A BRANCH 33 37 ATOM 37 N LIG 1 -7.446 -0.286 2.322 0.00 0.00 -0.343 N ATOM 38 H LIG 1 -6.926 -0.914 2.929 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -8.393 -0.608 2.166 0.00 0.00 +0.144 HD ENDBRANCH 33 37 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8