REMARK Name = BDB026195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.604 -0.891 0.069 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.485 0.519 0.139 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.763 1.123 0.315 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.921 0.338 0.431 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.796 -1.054 0.360 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.866 -1.853 0.493 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.554 -1.665 0.182 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -2.401 -4.965 -1.591 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.239 -3.938 -0.465 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.409 -4.024 0.452 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -3.206 -5.055 1.473 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.705 -2.716 1.082 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.477 -1.799 1.254 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -1.897 -1.455 -0.070 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.037 -2.526 -1.090 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.227 0.955 0.606 0.00 0.00 +0.083 A ATOM 17 N LIG 1 4.352 0.448 -0.016 0.00 0.00 -0.225 NA ATOM 18 C LIG 1 5.430 1.145 0.278 0.00 0.00 +0.161 A ATOM 19 S LIG 1 5.111 2.486 1.333 0.00 0.00 -0.060 S ATOM 20 C LIG 1 3.453 2.071 1.383 0.00 0.00 +0.077 A BRANCH 18 21 ATOM 21 N LIG 1 6.667 0.843 -0.207 0.00 0.00 -0.305 N ATOM 22 C LIG 1 7.881 1.542 0.216 0.00 0.00 +0.135 C ATOM 23 C LIG 1 9.059 1.142 -0.687 0.00 0.00 +0.179 C ATOM 24 O LIG 1 9.346 -0.263 -0.677 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 8.186 -1.079 -0.451 0.00 0.00 +0.179 C ATOM 26 C LIG 1 6.866 -0.434 -0.905 0.00 0.00 +0.135 C ENDBRANCH 18 21 ENDBRANCH 4 16 BRANCH 2 27 ATOM 27 N LIG 1 -1.689 1.238 -0.014 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.481 0.624 -0.192 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.899 2.586 0.119 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -1.088 3.440 0.457 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.318 2.979 -0.130 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -4.109 3.660 0.884 0.00 0.00 +0.036 A ATOM 33 C LIG 1 -5.372 4.023 0.595 0.00 0.00 +0.080 A ATOM 34 C LIG 1 -5.970 3.747 -0.739 0.00 0.00 +0.252 A ATOM 35 O LIG 1 -7.124 4.099 -0.959 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -5.143 3.093 -1.650 0.00 0.00 -0.318 N ATOM 37 C LIG 1 -5.647 2.803 -2.984 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -3.841 2.732 -1.341 0.00 0.00 +0.102 A BRANCH 32 39 ATOM 39 C LIG 1 -3.486 3.904 2.228 0.00 0.00 +0.372 C ATOM 40 F LIG 1 -4.371 4.488 3.086 0.00 0.00 -0.204 F ATOM 41 F LIG 1 -3.139 2.724 2.811 0.00 0.00 -0.204 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6