REMARK Name = BDB053830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.526 -0.430 1.885 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -0.938 -0.901 0.819 0.00 0.00 +0.223 C ATOM 3 N LIG 1 -0.137 -1.713 0.010 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.372 -0.613 0.362 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -2.966 0.648 1.052 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.370 0.384 2.525 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.656 -1.086 2.830 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.221 -1.768 1.676 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -4.532 -2.705 1.939 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.248 -1.863 0.582 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.105 1.211 0.170 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -5.464 0.938 0.408 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -6.453 1.449 -0.432 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -7.739 1.168 -0.176 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.117 2.236 -1.523 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -7.071 2.723 -2.328 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.786 2.520 -1.793 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.791 2.009 -0.955 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -1.981 1.707 1.077 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -1.250 1.394 1.649 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 -0.582 -2.338 -1.216 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.297 -2.492 -2.434 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -0.848 -1.533 -2.464 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 1.189 -2.090 0.518 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 2.243 -1.137 0.038 0.00 0.00 -0.002 A ATOM 26 C LIG 1 3.473 -1.484 -0.616 0.00 0.00 +0.040 A ATOM 27 C LIG 1 4.169 -0.297 -0.878 0.00 0.00 +0.053 A ATOM 28 C LIG 1 5.420 -0.297 -1.522 0.00 0.00 +0.026 A ATOM 29 C LIG 1 5.972 -1.524 -1.906 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.302 -2.716 -1.657 0.00 0.00 +0.039 A ATOM 31 N LIG 1 3.400 0.737 -0.385 0.00 0.00 -0.337 N ATOM 32 C LIG 1 4.063 -2.700 -1.017 0.00 0.00 +0.133 A ATOM 33 F LIG 1 3.439 -3.866 -0.795 0.00 0.00 -0.205 F ATOM 34 C LIG 1 2.248 0.240 0.169 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 3.714 2.158 -0.477 0.00 0.00 +0.217 C BRANCH 35 36 ATOM 36 C LIG 1 4.552 2.591 0.666 0.00 0.00 +0.215 A ATOM 37 O LIG 1 5.910 2.444 0.530 0.00 0.00 -0.446 OA ATOM 38 C LIG 1 6.413 2.921 1.702 0.00 0.00 +0.217 A ATOM 39 C LIG 1 5.362 3.344 2.474 0.00 0.00 +0.152 A ATOM 40 N LIG 1 4.182 3.146 1.806 0.00 0.00 -0.220 NA ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8