REMARK Name = BDB023186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.388 1.381 -1.491 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.504 1.119 -0.522 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.129 1.387 -2.108 0.00 0.00 +0.298 C ATOM 4 O LIG 1 0.031 1.721 -3.272 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.944 0.962 -1.228 0.00 0.00 +0.192 A ATOM 6 O LIG 1 2.222 0.982 -1.732 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.064 0.551 -0.756 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.349 0.246 0.390 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.067 -0.213 1.500 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.457 -0.352 1.424 0.00 0.00 +0.062 A ATOM 11 C LIG 1 5.156 -0.046 0.246 0.00 0.00 +0.036 A ATOM 12 F LIG 1 2.433 -0.518 2.641 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.448 0.428 -0.873 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.988 0.511 0.083 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.561 -0.181 0.195 0.00 0.00 -0.330 N ATOM 16 C LIG 1 7.372 -0.366 -0.977 0.00 0.00 +0.106 C ATOM 17 C LIG 1 8.500 -0.779 -0.026 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.381 -1.057 0.983 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.770 1.813 -2.309 0.00 0.00 +0.075 S ATOM 20 O LIG 1 -3.058 0.815 -3.312 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.711 3.228 -2.602 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 -5.364 0.126 0.305 0.00 0.00 +0.122 A ATOM 23 C LIG 1 -4.430 0.314 -0.716 0.00 0.00 +0.074 A ATOM 24 C LIG 1 -3.974 1.601 -1.014 0.00 0.00 +0.112 A ATOM 25 C LIG 1 -4.455 2.711 -0.317 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -5.388 2.521 0.700 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.838 1.233 1.013 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 -5.721 -1.176 0.515 0.00 0.00 -0.492 OA BRANCH 28 30 ATOM 29 C LIG 1 -7.032 -2.916 1.479 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -6.756 -1.423 1.466 0.00 0.00 +0.225 C ENDBRANCH 28 30 ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 6