REMARK Name = BDB014200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.235 1.669 0.971 0.00 0.00 +0.049 A ATOM 2 C LIG 1 1.567 2.985 1.320 0.00 0.00 +0.067 A ATOM 3 C LIG 1 2.454 3.687 0.488 0.00 0.00 +0.013 A ATOM 4 C LIG 1 2.993 3.089 -0.655 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.680 1.764 -0.987 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.785 1.062 -0.168 0.00 0.00 +0.017 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 0.741 0.624 2.971 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.345 0.867 1.837 0.00 0.00 +0.247 C ATOM 9 N LIG 1 -0.870 0.440 1.325 0.00 0.00 -0.295 N ATOM 10 C LIG 1 -1.462 0.919 0.067 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -2.993 0.760 0.020 0.00 0.00 +0.125 C ATOM 12 N LIG 1 -3.369 -0.637 0.281 0.00 0.00 -0.312 N ATOM 13 C LIG 1 -2.651 -1.326 1.371 0.00 0.00 +0.125 C ATOM 14 C LIG 1 -1.736 -0.381 2.172 0.00 0.00 +0.127 C BRANCH 12 15 ATOM 15 C LIG 1 -4.710 -0.960 0.069 0.00 0.00 +0.123 A ATOM 16 N LIG 1 -5.566 0.039 -0.270 0.00 0.00 -0.238 NA ATOM 17 C LIG 1 -6.879 -0.201 -0.502 0.00 0.00 +0.140 A ATOM 18 C LIG 1 -7.337 -1.498 -0.398 0.00 0.00 +0.084 A ATOM 19 C LIG 1 -6.492 -2.546 -0.072 0.00 0.00 +0.094 A ATOM 20 N LIG 1 -7.184 -3.735 -0.040 0.00 0.00 -0.236 NA ATOM 21 C LIG 1 -8.424 -3.421 -0.338 0.00 0.00 +0.197 A ATOM 22 N LIG 1 -8.565 -2.079 -0.562 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -9.423 -1.607 -0.808 0.00 0.00 +0.167 HD ATOM 24 C LIG 1 -5.142 -2.284 0.163 0.00 0.00 +0.073 A ENDBRANCH 12 15 ENDBRANCH 1 8 BRANCH 2 25 ATOM 25 C LIG 1 0.994 3.639 2.551 0.00 0.00 +0.418 C ATOM 26 F LIG 1 -0.340 3.417 2.714 0.00 0.00 -0.166 F ATOM 27 F LIG 1 1.607 3.261 3.703 0.00 0.00 -0.166 F ATOM 28 F LIG 1 1.117 5.001 2.512 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 C LIG 1 3.262 1.139 -2.235 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 C LIG 1 3.710 -0.306 -2.054 0.00 0.00 +0.074 A ATOM 31 C LIG 1 4.975 -0.610 -1.337 0.00 0.00 +0.011 A ATOM 32 C LIG 1 5.322 -1.953 -1.203 0.00 0.00 +0.050 A ATOM 33 C LIG 1 6.497 -2.325 -0.538 0.00 0.00 +0.014 A ATOM 34 C LIG 1 7.329 -1.344 -0.003 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.988 0.002 -0.132 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.436 -2.984 -1.768 0.00 0.00 +0.272 A ATOM 37 O LIG 1 4.705 -4.177 -1.682 0.00 0.00 -0.266 OA ATOM 38 N LIG 1 3.302 -2.529 -2.395 0.00 0.00 -0.242 N ATOM 39 H LIG 1 2.680 -3.226 -2.791 0.00 0.00 +0.192 HD ATOM 40 C LIG 1 5.815 0.372 -0.797 0.00 0.00 +0.010 A ATOM 41 N LIG 1 2.934 -1.228 -2.544 0.00 0.00 -0.175 NA ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 5