REMARK Name = BDB007363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.548 0.999 -0.076 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.245 0.046 1.097 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.441 -0.751 1.588 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.602 -0.553 2.962 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.604 -1.151 3.701 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.494 -1.976 3.014 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.368 -2.162 1.628 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.239 -2.940 0.967 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.763 -2.749 3.885 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.658 0.343 3.424 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.586 0.699 4.367 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.348 -1.544 0.902 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.850 0.808 2.397 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.973 1.644 2.530 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.981 -0.734 0.635 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.403 0.120 -0.522 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -1.230 1.345 -0.630 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.779 2.064 -0.044 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.175 -2.200 0.266 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.723 -2.611 -0.960 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.894 -3.969 -1.240 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.575 -4.446 -2.746 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.527 -4.936 -0.310 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.987 -4.544 0.912 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.814 -3.188 1.199 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.073 0.483 -0.264 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.933 -0.595 -0.343 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.593 -1.473 -0.716 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.449 1.623 -0.004 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.369 -0.429 -0.188 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 4.037 0.107 -1.471 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 5.504 0.236 -1.473 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 6.191 -1.050 -1.321 0.00 0.00 +0.087 C ATOM 34 C LIG 1 7.698 -0.880 -1.529 0.00 0.00 +0.046 C ATOM 35 C LIG 1 8.279 0.170 -0.587 0.00 0.00 +0.117 C ATOM 36 C LIG 1 7.473 1.464 -0.640 0.00 0.00 +0.046 C ATOM 37 C LIG 1 5.976 1.204 -0.472 0.00 0.00 +0.087 C BRANCH 35 38 ATOM 38 O LIG 1 8.280 -0.328 0.752 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 8.911 -1.068 0.784 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 40 ATOM 40 C LIG 1 -3.391 2.240 0.290 0.00 0.00 +0.026 C BRANCH 40 42 ATOM 41 C LIG 1 -4.808 4.229 -0.261 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.014 3.059 -0.879 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.989 2.197 -1.700 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.950 3.648 -1.818 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 8