REMARK Name = BDB012065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.163 0.831 -0.151 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.786 -0.478 0.370 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.285 -0.116 0.389 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.151 -0.976 1.290 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.154 -1.577 0.528 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.101 -2.420 1.070 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.023 -2.659 2.441 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.022 -2.063 3.230 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.169 -3.707 3.185 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.034 -1.198 -0.797 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.630 -1.500 -1.556 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.075 -1.210 2.654 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.954 -0.346 -0.994 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.619 0.111 -2.073 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.277 1.370 0.829 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.982 1.938 0.421 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.482 2.291 1.247 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.417 -1.800 -0.292 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.102 -1.917 -1.590 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.335 -0.818 -2.319 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.413 -3.164 -2.141 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.060 -3.281 -3.734 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.210 -4.327 -1.405 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.296 -4.239 -0.112 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.602 -2.991 0.438 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.217 0.529 -0.579 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.877 0.218 -1.490 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.291 0.968 0.341 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.526 1.397 1.470 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.332 -0.069 -1.551 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.620 0.452 -0.449 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.315 0.859 0.692 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.707 0.745 0.748 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.414 0.212 -0.335 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.723 -0.184 -1.490 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.894 0.068 -0.321 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.537 -0.051 -1.357 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.517 0.029 0.896 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.020 -0.146 1.757 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 9.506 -0.187 0.879 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.235 -0.927 -3.779 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.558 -0.438 -2.627 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.469 2.215 0.337 0.00 0.00 +0.032 C BRANCH 43 44 ATOM 44 C LIG 1 -3.582 3.618 0.980 0.00 0.00 +0.092 C ATOM 45 C LIG 1 -2.651 4.645 0.331 0.00 0.00 +0.016 C BRANCH 44 46 ATOM 46 C LIG 1 -5.022 4.112 0.878 0.00 0.00 +0.393 C ATOM 47 F LIG 1 -5.428 4.220 -0.404 0.00 0.00 -0.170 F ATOM 48 F LIG 1 -5.168 5.321 1.464 0.00 0.00 -0.170 F ATOM 49 F LIG 1 -5.867 3.262 1.507 0.00 0.00 -0.170 F ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 8