REMARK Name = BDB027410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.858 1.235 0.081 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.918 0.808 -0.732 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.902 1.738 -1.117 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.818 3.064 -0.692 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.792 3.493 0.077 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.851 2.587 0.436 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.816 4.093 -1.052 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.423 5.433 -1.237 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.353 6.413 -1.575 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -3.944 7.677 -1.749 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.691 6.085 -1.731 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.587 7.028 -2.056 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.116 4.776 -1.548 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.184 3.788 -1.209 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.393 -0.634 -0.019 0.00 0.00 +0.079 C ATOM 16 C LIG 1 1.469 0.639 -0.102 0.00 0.00 +0.133 C ATOM 17 N LIG 1 0.135 0.322 0.477 0.00 0.00 -0.326 N ATOM 18 C LIG 1 0.174 0.100 1.939 0.00 0.00 +0.105 C ATOM 19 C LIG 1 1.544 -0.416 2.395 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.176 -1.343 1.357 0.00 0.00 +0.031 C BRANCH 15 22 ATOM 21 C LIG 1 4.888 -1.224 -0.350 0.00 0.00 +0.143 A ATOM 22 C LIG 1 3.880 -0.246 -0.195 0.00 0.00 +0.106 A ATOM 23 N LIG 1 4.175 1.085 -0.171 0.00 0.00 -0.235 NA ATOM 24 C LIG 1 5.461 1.449 -0.326 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 5.732 3.141 -0.288 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 6.505 0.565 -0.492 0.00 0.00 +0.044 A ATOM 27 C LIG 1 6.211 -0.795 -0.499 0.00 0.00 +0.050 A BRANCH 21 29 ATOM 28 C LIG 1 5.493 -3.518 -0.636 0.00 0.00 +0.277 C ATOM 29 O LIG 1 4.508 -2.541 -0.322 0.00 0.00 -0.493 OA ENDBRANCH 21 29 ENDBRANCH 15 22 BRANCH 15 30 ATOM 30 N LIG 1 1.958 -1.562 -1.105 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 2.487 -2.428 -1.000 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 0.980 -1.811 -0.923 0.00 0.00 +0.119 HD ENDBRANCH 15 30 ENDBRANCH 1 17 BRANCH 2 33 ATOM 33 C LIG 1 -2.013 -0.618 -1.219 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -2.325 -1.562 -0.160 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.704 -2.763 0.051 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -2.372 -3.323 1.129 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -1.923 -4.581 1.565 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -0.877 -5.153 0.926 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -0.334 -4.498 -0.123 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.378 -2.489 1.573 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 -0.675 -3.296 -0.630 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -3.330 -1.450 0.767 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -2.492 -5.262 2.633 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -3.025 -4.665 3.256 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -1.860 -5.936 3.043 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8