REMARK Name = BDB019967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.776 0.820 1.348 0.00 0.00 -0.029 A ATOM 2 C LIG 1 1.892 2.199 1.602 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.809 3.078 1.421 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.413 2.556 0.975 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.545 1.190 0.708 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.534 0.328 0.926 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.947 4.514 1.700 0.00 0.00 +0.012 A ATOM 8 C LIG 1 1.645 5.407 0.866 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.766 6.740 1.167 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 1.175 7.199 2.289 0.00 0.00 +0.111 A ATOM 11 C LIG 1 0.460 6.398 3.154 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.348 5.045 2.854 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 2.303 4.913 -0.418 0.00 0.00 +0.435 C ATOM 14 F LIG 1 2.799 5.912 -1.207 0.00 0.00 -0.164 F ATOM 15 F LIG 1 1.456 4.209 -1.226 0.00 0.00 -0.164 F ATOM 16 F LIG 1 3.364 4.084 -0.182 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -1.841 0.680 0.188 0.00 0.00 +0.245 C ATOM 18 N LIG 1 -1.750 -0.385 -0.679 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -0.841 -0.642 -1.040 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -2.889 1.220 0.519 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.907 -0.926 -1.357 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 -2.744 -2.426 -1.560 0.00 0.00 -0.025 A ATOM 23 C LIG 1 -3.669 -3.308 -0.972 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -3.534 -4.689 -1.133 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.680 -5.743 -0.397 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.476 -5.201 -1.879 0.00 0.00 +0.142 A ATOM 27 F LIG 1 -2.326 -6.524 -2.042 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -1.550 -4.348 -2.468 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -1.680 -2.966 -2.307 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.084 -0.230 -2.686 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -3.875 1.054 -2.776 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -4.430 -0.210 -3.371 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 2.995 -0.066 1.530 0.00 0.00 +0.143 C BRANCH 33 39 ATOM 34 C LIG 1 2.488 -4.257 -1.012 0.00 0.00 +0.132 C ATOM 35 N LIG 1 2.857 -3.345 0.045 0.00 0.00 -0.305 N ATOM 36 C LIG 1 2.742 -1.982 -0.081 0.00 0.00 +0.178 C ATOM 37 N LIG 1 2.606 -1.356 -1.192 0.00 0.00 -0.272 NA ATOM 38 H LIG 1 2.544 -0.355 -1.004 0.00 0.00 +0.189 HD ATOM 39 N LIG 1 2.757 -1.453 1.188 0.00 0.00 -0.298 N ATOM 40 C LIG 1 3.024 -2.479 2.195 0.00 0.00 +0.127 C ATOM 41 C LIG 1 2.727 -3.776 1.429 0.00 0.00 +0.126 C ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8