REMARK Name = BDB063779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.100 -0.691 0.548 0.00 0.00 +0.221 C ATOM 2 N LIG 1 -3.300 -0.758 1.263 0.00 0.00 -0.257 N ATOM 3 O LIG 1 -1.976 -0.006 -0.471 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -3.511 -1.636 2.365 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -3.311 -3.015 2.224 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.549 -3.880 3.296 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -3.993 -3.369 4.513 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 -4.289 -4.432 5.832 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 -4.203 -2.001 4.666 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -3.967 -1.137 3.592 0.00 0.00 +0.025 A ENDBRANCH 2 4 BRANCH 1 11 ATOM 11 C LIG 1 -0.900 -1.458 1.088 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 C LIG 1 0.406 -0.924 0.501 0.00 0.00 +0.105 C BRANCH 12 18 ATOM 13 C LIG 1 6.743 -0.666 -1.213 0.00 0.00 +0.403 C ATOM 14 N LIG 1 5.477 -0.859 -0.697 0.00 0.00 -0.264 N ATOM 15 C LIG 1 5.095 -2.182 -0.209 0.00 0.00 +0.130 C ATOM 16 C LIG 1 4.024 -2.119 0.885 0.00 0.00 +0.127 C ATOM 17 N LIG 1 2.841 -1.354 0.475 0.00 0.00 -0.298 N ATOM 18 C LIG 1 1.608 -1.697 1.011 0.00 0.00 +0.216 C ATOM 19 O LIG 1 1.487 -2.586 1.854 0.00 0.00 -0.276 OA ATOM 20 C LIG 1 3.050 -0.296 -0.522 0.00 0.00 +0.127 C ATOM 21 C LIG 1 4.496 0.218 -0.564 0.00 0.00 +0.130 C ATOM 22 O LIG 1 7.562 -1.566 -1.345 0.00 0.00 -0.226 OA BRANCH 13 23 ATOM 23 O LIG 1 6.963 0.631 -1.546 0.00 0.00 -0.445 OA BRANCH 23 25 ATOM 24 C LIG 1 9.380 0.836 -1.108 0.00 0.00 +0.055 C ATOM 25 C LIG 1 8.234 1.057 -2.101 0.00 0.00 +0.107 C ATOM 26 C LIG 1 8.069 2.567 -2.331 0.00 0.00 +0.055 C ATOM 27 C LIG 1 8.506 0.385 -3.451 0.00 0.00 +0.055 C ENDBRANCH 23 25 ENDBRANCH 13 23 ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 C LIG 1 -4.413 0.163 0.908 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 C LIG 1 -5.008 -0.128 -0.477 0.00 0.00 -0.001 A ATOM 30 C LIG 1 -6.002 -1.112 -0.663 0.00 0.00 +0.049 A ATOM 31 CL LIG 1 -6.644 -2.039 0.648 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -6.534 -1.372 -1.929 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -6.077 -0.656 -3.025 0.00 0.00 +0.125 A ATOM 34 F LIG 1 -6.589 -0.907 -4.237 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.097 0.312 -2.883 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -4.564 0.573 -1.619 0.00 0.00 +0.010 A ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -4.029 1.630 1.205 0.00 0.00 +0.188 C ATOM 38 O LIG 1 -2.999 1.950 1.802 0.00 0.00 -0.290 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.978 2.728 0.850 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -4.442 3.991 0.557 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -5.283 5.054 0.218 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -6.661 4.858 0.179 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -7.699 6.163 -0.240 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -7.205 3.611 0.484 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -6.366 2.545 0.825 0.00 0.00 +0.013 A ENDBRANCH 37 39 ENDBRANCH 28 37 ENDBRANCH 2 28 TORSDOF 10