REMARK Name = BDB052615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.642 -0.385 0.271 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.645 -0.984 -0.522 0.00 0.00 +0.168 A ATOM 3 N LIG 1 -0.684 -0.966 -0.176 0.00 0.00 -0.207 NA ATOM 4 C LIG 1 -1.028 -0.351 0.969 0.00 0.00 +0.216 A ATOM 5 C LIG 1 -0.121 0.258 1.811 0.00 0.00 +0.069 A ATOM 6 C LIG 1 1.225 0.237 1.458 0.00 0.00 +0.030 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.028 -1.672 -1.825 0.00 0.00 +0.436 C ATOM 8 F LIG 1 1.897 -2.715 -1.661 0.00 0.00 -0.164 F ATOM 9 F LIG 1 -0.046 -2.214 -2.481 0.00 0.00 -0.164 F ATOM 10 F LIG 1 1.606 -0.834 -2.737 0.00 0.00 -0.164 F ENDBRANCH 2 7 BRANCH 1 12 ATOM 11 C LIG 1 3.725 -1.458 0.665 0.00 0.00 +0.129 C ATOM 12 N LIG 1 3.001 -0.433 -0.104 0.00 0.00 -0.327 N BRANCH 12 13 ATOM 13 C LIG 1 3.657 0.890 -0.132 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 4.900 0.861 -0.996 0.00 0.00 -0.029 A ATOM 15 C LIG 1 6.160 1.148 -0.447 0.00 0.00 +0.020 A ATOM 16 C LIG 1 7.308 1.125 -1.252 0.00 0.00 +0.059 A ATOM 17 C LIG 1 7.198 0.817 -2.612 0.00 0.00 +0.015 A ATOM 18 C LIG 1 5.950 0.532 -3.166 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.809 0.554 -2.362 0.00 0.00 +0.005 A BRANCH 16 20 ATOM 20 C LIG 1 8.656 1.419 -0.706 0.00 0.00 +0.337 C ATOM 21 O LIG 1 9.696 1.429 -1.337 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 8.639 1.687 0.612 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 9.581 1.858 0.823 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 4 24 ATOM 24 O LIG 1 -2.348 -0.306 1.354 0.00 0.00 -0.471 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.233 -0.945 0.430 0.00 0.00 +0.272 C BRANCH 25 26 ATOM 26 C LIG 1 -4.642 -0.781 0.879 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -5.571 -1.751 1.188 0.00 0.00 +0.147 A ATOM 28 O LIG 1 -6.738 -1.163 1.556 0.00 0.00 -0.358 OA ATOM 29 N LIG 1 -6.609 0.210 1.486 0.00 0.00 -0.078 NA ATOM 30 C LIG 1 -5.351 0.440 1.083 0.00 0.00 +0.123 A BRANCH 30 31 ATOM 31 C LIG 1 -4.863 1.798 0.899 0.00 0.00 +0.041 A ATOM 32 C LIG 1 -4.339 2.528 1.979 0.00 0.00 +0.052 A ATOM 33 CL LIG 1 -4.214 1.865 3.575 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -3.870 3.835 1.796 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -3.916 4.428 0.537 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -4.428 3.713 -0.544 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -4.898 2.407 -0.368 0.00 0.00 +0.052 A ATOM 38 CL LIG 1 -5.501 1.590 -1.771 0.00 0.00 -0.083 Cl ENDBRANCH 30 31 BRANCH 27 39 ATOM 39 C LIG 1 -5.351 -3.285 1.147 0.00 0.00 +0.058 C ATOM 40 C LIG 1 -5.196 -3.967 -0.188 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -6.452 -4.161 0.610 0.00 0.00 +0.012 C ENDBRANCH 27 39 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11