REMARK Name = BDB023556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.172 0.160 -0.575 0.00 0.00 -0.011 A ATOM 2 C LIG 1 2.389 1.294 -0.309 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.037 1.123 -0.042 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.044 2.155 0.224 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.172 1.521 0.368 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.071 0.045 0.336 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.287 3.344 0.293 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.402 -0.113 -0.008 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.166 -1.226 -0.288 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.616 -2.442 -0.366 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.534 -1.101 -0.560 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.058 -0.518 -0.711 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.647 -0.870 -2.014 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.554 -1.344 -2.972 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.902 -1.455 -2.657 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.017 -2.027 -3.833 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.350 -1.083 -1.397 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.438 -0.612 -0.445 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.668 0.279 -0.862 0.00 0.00 +0.111 C ATOM 20 C LIG 1 5.054 -0.411 -2.179 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 5.021 1.663 -1.024 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 5.994 1.689 -0.931 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 5.492 -0.271 0.329 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 7.691 -0.490 1.165 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.887 -0.026 0.087 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -1.196 -0.336 1.711 0.00 0.00 -0.342 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.806 -1.543 2.121 0.00 0.00 +0.149 C ATOM 28 C LIG 1 -1.795 -1.622 3.647 0.00 0.00 +0.191 C ATOM 29 O LIG 1 -1.902 -3.009 3.998 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -1.655 -3.782 2.816 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -1.096 -2.829 1.782 0.00 0.00 +0.062 C ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 32 ATOM 32 C LIG 1 -2.326 2.244 0.883 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -3.288 2.715 -0.188 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -4.593 2.357 -0.047 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -5.459 2.772 -1.005 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -5.092 3.538 -2.099 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -6.250 4.019 -3.269 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -3.761 3.913 -2.222 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.847 3.502 -1.253 0.00 0.00 +0.026 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9