REMARK Name = BDB051222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.424 -1.986 -0.264 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -1.949 -0.591 -0.160 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -1.171 0.517 -0.450 0.00 0.00 -0.339 N ATOM 4 C LIG 1 -1.881 1.679 -0.200 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.141 1.298 0.258 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -4.065 2.306 0.605 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.713 3.658 0.488 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -2.452 4.023 0.028 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -1.522 3.034 -0.321 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -3.200 -0.131 0.243 0.00 0.00 +0.050 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -4.359 -0.932 0.632 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -5.015 -0.681 1.640 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.792 -2.065 -0.234 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.596 -2.052 -1.623 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -5.031 -3.130 -2.401 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.669 -4.211 -1.795 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -6.201 -5.535 -2.756 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.885 -4.225 -0.418 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -5.452 -3.149 0.362 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 3 20 ATOM 20 C LIG 1 0.191 0.480 -0.991 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 C LIG 1 1.254 0.226 0.053 0.00 0.00 -0.024 A ATOM 22 C LIG 1 2.336 -0.609 -0.266 0.00 0.00 +0.051 A ATOM 23 C LIG 1 3.357 -0.829 0.659 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.312 -0.247 1.920 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.251 0.597 2.244 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.236 0.841 1.314 0.00 0.00 +0.005 A BRANCH 23 27 ATOM 27 O LIG 1 4.376 -1.669 0.293 0.00 0.00 -0.474 OA BRANCH 27 28 ATOM 28 C LIG 1 5.680 -1.037 0.084 0.00 0.00 +0.206 C ATOM 29 C LIG 1 6.562 -0.925 1.378 0.00 0.00 +0.060 C ATOM 30 C LIG 1 7.761 -1.419 0.554 0.00 0.00 +0.009 C ATOM 31 C LIG 1 6.757 -2.078 -0.404 0.00 0.00 +0.060 C BRANCH 28 32 ATOM 32 C LIG 1 5.597 0.251 -0.871 0.00 0.00 +0.349 C ATOM 33 O LIG 1 5.260 0.315 -2.049 0.00 0.00 -0.246 OA BRANCH 32 34 ATOM 34 O LIG 1 5.954 1.412 -0.259 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 5.822 2.088 -0.957 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 36 ATOM 36 O LIG 1 -1.987 5.299 -0.129 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.860 6.367 0.194 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -3.968 6.344 -0.577 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -3.214 6.334 1.496 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -2.217 7.534 -0.035 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 10