REMARK Name = BDB019217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.094 1.066 1.878 0.00 0.00 -0.280 NA ATOM 2 C LIG 1 -3.573 0.555 0.572 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -4.564 -0.589 0.581 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -5.761 -0.173 -0.011 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -6.848 -1.008 -0.165 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.710 -2.318 0.292 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.513 -2.762 0.881 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -8.029 -3.413 0.132 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.676 1.157 -0.393 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -6.409 1.696 -0.830 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.426 -1.895 1.027 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.431 1.697 -0.089 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -4.091 2.850 -0.310 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.301 0.239 -0.265 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -1.249 1.169 0.345 0.00 0.00 +0.135 C ATOM 16 N LIG 1 0.072 0.583 0.425 0.00 0.00 -0.262 N ATOM 17 C LIG 1 0.367 0.007 1.618 0.00 0.00 +0.049 A ATOM 18 C LIG 1 1.631 -0.466 1.466 0.00 0.00 +0.023 A ATOM 19 C LIG 1 2.029 -0.115 0.104 0.00 0.00 +0.094 A ATOM 20 C LIG 1 3.293 -0.471 -0.385 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.087 -1.153 0.570 0.00 0.00 +0.039 A ATOM 22 C LIG 1 3.643 -1.493 1.895 0.00 0.00 +0.014 A ATOM 23 C LIG 1 2.376 -1.153 2.413 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -0.770 0.117 2.546 0.00 0.00 +0.076 C ATOM 25 N LIG 1 1.022 0.551 -0.506 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 -1.644 1.215 1.843 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -2.439 0.260 -1.778 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -2.750 -0.932 -2.453 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.905 -2.061 -1.743 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.901 -0.968 -3.840 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.294 -2.440 -4.642 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.743 0.197 -4.586 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.435 1.391 -3.937 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.286 1.424 -2.546 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 5.440 -1.610 0.171 0.00 0.00 +0.247 C ATOM 36 N LIG 1 6.315 -0.693 -0.424 0.00 0.00 -0.298 N ATOM 37 C LIG 1 7.605 -1.221 -0.865 0.00 0.00 +0.108 C ATOM 38 C LIG 1 8.219 -0.371 -1.972 0.00 0.00 +0.019 C ATOM 39 C LIG 1 8.283 1.101 -1.576 0.00 0.00 +0.003 C ATOM 40 C LIG 1 6.905 1.599 -1.151 0.00 0.00 +0.019 C ATOM 41 C LIG 1 6.319 0.725 -0.048 0.00 0.00 +0.108 C ATOM 42 O LIG 1 5.719 -2.791 0.364 0.00 0.00 -0.270 OA ENDBRANCH 21 35 BRANCH 1 44 ATOM 43 C LIG 1 -5.096 1.250 3.336 0.00 0.00 +0.020 C ATOM 44 C LIG 1 -3.691 0.692 3.144 0.00 0.00 +0.083 C ENDBRANCH 1 44 TORSDOF 3