REMARK Name = BDB020057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.484 -0.837 1.078 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.876 0.328 0.395 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.022 0.975 -0.515 0.00 0.00 -0.013 A ATOM 4 C LIG 1 0.256 0.436 -0.723 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.691 -0.683 -0.006 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.184 -1.323 0.879 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.459 2.185 -1.236 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -0.751 3.406 -1.154 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -1.204 4.544 -1.828 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -2.343 4.458 -2.619 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -2.773 5.547 -3.269 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.046 3.268 -2.740 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.609 2.138 -2.048 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 0.340 3.467 -0.321 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 1.520 3.917 -0.974 0.00 0.00 +0.541 C ATOM 16 F LIG 1 2.566 3.599 -0.166 0.00 0.00 -0.166 F ATOM 17 F LIG 1 1.707 3.211 -2.117 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 2.071 -1.220 -0.160 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.037 -0.310 -0.531 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.822 0.676 -0.503 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.299 -2.401 0.076 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 4.435 -0.678 -0.582 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 5.094 -0.525 0.780 0.00 0.00 -0.025 A ATOM 24 C LIG 1 5.079 0.696 1.480 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.691 0.812 2.733 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 5.625 2.352 3.518 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.325 -0.294 3.306 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 7.103 -0.224 4.848 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 6.340 -1.513 2.624 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.729 -1.627 1.373 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 5.128 0.190 -1.604 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.034 -0.150 -3.072 0.00 0.00 +0.006 C ATOM 33 C LIG 1 6.340 -0.316 -2.348 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 34 ATOM 34 C LIG 1 -2.402 -1.534 2.061 0.00 0.00 +0.159 C BRANCH 34 41 ATOM 35 N LIG 1 -3.721 -2.948 -0.318 0.00 0.00 -0.268 NA ATOM 36 H LIG 1 -2.716 -2.935 -0.139 0.00 0.00 +0.190 HD ATOM 37 C LIG 1 -4.328 -2.238 0.565 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -5.702 -1.979 0.649 0.00 0.00 -0.314 N ATOM 39 C LIG 1 -5.967 -1.081 1.664 0.00 0.00 +0.107 A ATOM 40 C LIG 1 -4.813 -0.825 2.295 0.00 0.00 +0.107 A ATOM 41 N LIG 1 -3.792 -1.522 1.650 0.00 0.00 -0.313 N BRANCH 38 42 ATOM 42 C LIG 1 -6.621 -2.234 -0.447 0.00 0.00 +0.090 C ATOM 43 C LIG 1 -7.019 -3.638 -0.820 0.00 0.00 +0.027 C ATOM 44 C LIG 1 -8.032 -2.712 -0.217 0.00 0.00 +0.027 C ENDBRANCH 38 42 ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 10