REMARK Name = BDB017903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.422 1.308 -0.193 0.00 0.00 -0.011 A ATOM 2 C LIG 1 2.135 1.868 -0.162 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.042 1.027 -0.320 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.364 1.403 -0.384 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.087 0.239 -0.515 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.239 -0.963 -0.671 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.766 2.551 -0.339 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.138 -0.348 -0.504 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.402 -0.895 -0.577 0.00 0.00 +0.132 A ATOM 10 F LIG 1 2.582 -2.192 -0.848 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.532 -0.085 -0.413 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.504 -1.599 -2.054 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.191 -1.175 -3.207 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.076 -1.732 -4.464 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.056 -2.708 -4.598 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.384 -3.389 -6.141 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.779 -3.125 -3.487 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.510 -2.570 -2.231 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.812 3.137 -1.223 0.00 0.00 +0.049 C ATOM 20 C LIG 1 4.660 2.185 -0.030 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 O LIG 1 5.841 1.364 -0.011 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 6.538 1.944 0.357 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.638 2.960 1.311 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 O LIG 1 5.899 3.612 1.507 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 5.838 4.093 2.353 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 O LIG 1 -0.579 -1.759 0.467 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.035 -3.070 0.556 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 0.223 -3.382 2.018 0.00 0.00 +0.017 C ATOM 29 C LIG 1 1.485 -2.821 2.652 0.00 0.00 +0.012 C ATOM 30 C LIG 1 1.398 -4.290 2.343 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -1.048 -3.481 2.838 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -0.819 -4.045 4.124 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -0.277 -3.411 4.620 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.536 0.223 -0.645 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -3.238 0.911 0.511 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -4.203 1.931 0.375 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -4.809 2.499 1.510 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -4.458 2.062 2.782 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -5.199 2.766 4.166 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -3.516 1.054 2.943 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -2.918 0.482 1.818 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -4.775 2.510 -1.215 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -5.908 3.387 -0.976 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -4.935 1.347 -2.067 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -3.459 3.519 -1.840 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13