REMARK Name = BDB023528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.695 0.688 0.390 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.528 1.386 0.009 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.344 0.683 -0.128 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.974 1.168 -0.550 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.836 0.092 -0.496 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.156 -1.154 -0.159 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.212 2.308 -0.900 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.247 -0.683 0.105 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.371 -1.380 0.477 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.316 -2.696 0.705 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.590 -0.707 0.620 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.183 -2.152 -1.332 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.468 -3.515 -1.119 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.474 -4.426 -2.179 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.185 -3.992 -3.470 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.194 -5.112 -4.775 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.890 -2.654 -3.709 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.888 -1.740 -2.650 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.021 1.442 0.518 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.109 0.737 1.338 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.007 3.495 -3.988 0.00 0.00 +0.172 C ATOM 22 N LIG 1 4.882 2.585 -2.875 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.254 1.302 -3.020 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.982 0.756 -1.833 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.450 1.689 -0.905 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.413 2.872 -1.627 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 3.744 2.674 1.199 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.558 3.203 1.146 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.781 -1.732 0.987 0.00 0.00 -0.344 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.767 -1.038 2.255 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -0.629 -1.423 3.234 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -1.662 -1.362 4.377 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -2.749 -1.605 3.313 0.00 0.00 +0.063 C BRANCH 32 34 ATOM 34 O LIG 1 -1.537 -2.354 5.412 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 -1.524 -3.214 4.955 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.229 0.144 -0.906 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.135 0.818 0.105 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.806 0.019 0.977 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.636 0.625 1.863 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -5.829 1.995 1.932 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -6.904 2.681 3.080 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -5.128 2.801 1.046 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -4.270 2.208 0.119 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9