REMARK Name = BDB017939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.458 -0.487 -0.646 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.524 0.563 -0.647 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.173 0.259 -0.549 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.956 1.180 -0.598 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.117 0.429 -0.477 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.835 -1.023 -0.378 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.830 2.382 -0.732 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.321 -1.029 -0.431 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.582 -2.070 -0.461 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.166 -3.340 -0.409 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.954 -1.808 -0.551 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.429 -1.772 -1.588 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.127 -1.359 -2.905 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.648 -2.032 -4.015 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.483 -3.128 -3.830 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.128 -3.953 -5.194 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.802 -3.554 -2.546 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.279 -2.882 -1.436 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.392 -1.398 0.876 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.817 -2.480 1.585 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.975 -0.222 -0.717 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.582 -0.061 0.730 0.00 0.00 +0.148 C ATOM 23 C LIG 1 6.107 0.096 0.747 0.00 0.00 +0.072 C ATOM 24 C LIG 1 6.636 0.059 2.180 0.00 0.00 +0.163 C ATOM 25 O LIG 1 5.712 0.556 3.147 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 4.881 1.589 2.646 0.00 0.00 +0.163 C ATOM 27 C LIG 1 3.936 1.048 1.577 0.00 0.00 +0.072 C ATOM 28 F LIG 1 4.335 -1.264 1.366 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 3.890 0.794 -3.103 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.349 0.961 -1.654 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 4.595 -1.382 -1.317 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 4.748 -2.019 -0.594 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -3.416 1.106 -0.309 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 C LIG 1 -3.495 1.957 0.964 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -4.053 3.247 0.896 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.156 4.046 2.038 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.706 3.562 3.262 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -3.834 4.542 4.670 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -3.153 2.288 3.353 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.050 1.490 2.210 0.00 0.00 +0.007 A ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 -4.720 0.347 -0.598 0.00 0.00 +0.147 C BRANCH 41 42 ATOM 42 C LIG 1 -5.324 -0.422 0.545 0.00 0.00 +0.307 C ATOM 43 O LIG 1 -5.224 -1.617 0.765 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.107 0.342 1.333 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -6.428 -0.272 2.025 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 5 33 TORSDOF 11