REMARK Name = BDB007356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.617 0.742 -0.543 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.985 -0.105 0.713 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.483 -0.338 0.790 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.976 0.221 1.970 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.307 0.164 2.326 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.170 -0.483 1.442 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.699 -1.048 0.244 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.847 -0.589 1.821 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.946 0.807 2.685 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.031 1.252 3.588 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.342 -0.977 -0.092 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.723 0.656 2.043 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.654 1.068 2.466 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.057 -1.361 0.656 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.373 -1.224 -0.715 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.286 0.246 -0.931 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.103 0.423 -1.919 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.690 -2.707 0.988 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.083 -2.959 2.315 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.869 -2.015 3.245 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.688 -4.161 2.686 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -3.186 -4.426 4.312 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.895 -5.155 1.735 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.489 -4.941 0.419 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.891 -3.730 0.049 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.039 -1.826 -0.721 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.978 -1.031 -0.096 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.679 -0.068 0.049 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.282 -2.925 -1.209 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.394 -1.368 -0.053 0.00 0.00 +0.075 C ATOM 31 C LIG 1 4.087 -1.071 -1.392 0.00 0.00 +0.039 C ATOM 32 C LIG 1 4.987 0.155 -1.305 0.00 0.00 +0.111 C ATOM 33 N LIG 1 6.024 -0.073 -0.276 0.00 0.00 -0.181 NA ATOM 34 C LIG 1 5.572 -0.662 1.008 0.00 0.00 +0.111 C ATOM 35 C LIG 1 4.055 -0.647 1.125 0.00 0.00 +0.039 C BRANCH 33 36 ATOM 36 S LIG 1 7.371 0.948 -0.255 0.00 0.00 +0.029 S ATOM 37 O LIG 1 7.767 1.202 -1.624 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 8.309 0.427 0.720 0.00 0.00 -0.158 OA ATOM 39 C LIG 1 6.686 2.458 0.398 0.00 0.00 +0.215 C ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 40 ATOM 40 C LIG 1 -1.652 2.274 -0.350 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -1.722 4.646 -1.145 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.740 3.176 -1.618 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -0.564 2.971 -2.582 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.057 2.932 -2.374 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 6