REMARK Name = BDB062590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.235 -0.283 -1.215 0.00 0.00 -0.038 A ATOM 2 C UNK A 1 -1.377 1.050 -0.801 0.00 0.00 +0.005 A ATOM 3 C UNK A 1 -2.509 1.455 -0.090 0.00 0.00 +0.012 A ATOM 4 C UNK A 1 -3.522 0.537 0.199 0.00 0.00 +0.022 A ATOM 5 C UNK A 1 -3.386 -0.797 -0.197 0.00 0.00 +0.012 A ATOM 6 C UNK A 1 -2.252 -1.201 -0.906 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C UNK A 1 -4.702 1.003 0.970 0.00 0.00 +0.193 C ATOM 8 O UNK A 1 -4.546 1.836 1.858 0.00 0.00 -0.287 OA BRANCH 7 9 ATOM 9 C UNK A 1 -6.066 0.485 0.692 0.00 0.00 +0.022 A ATOM 10 C UNK A 1 -6.969 0.382 1.756 0.00 0.00 +0.012 A ATOM 11 C UNK A 1 -8.266 -0.086 1.534 0.00 0.00 +0.013 A ATOM 12 C UNK A 1 -8.680 -0.454 0.245 0.00 0.00 +0.055 A ATOM 13 C UNK A 1 -7.777 -0.320 -0.822 0.00 0.00 +0.013 A ATOM 14 C UNK A 1 -6.478 0.149 -0.602 0.00 0.00 +0.012 A BRANCH 12 15 ATOM 15 C UNK A 1 -10.090 -0.937 -0.001 0.00 0.00 +0.417 C ATOM 16 F UNK A 1 -10.938 0.079 -0.319 0.00 0.00 -0.166 F ATOM 17 F UNK A 1 -10.638 -1.561 1.078 0.00 0.00 -0.166 F ATOM 18 F UNK A 1 -10.173 -1.830 -1.027 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 19 ATOM 19 C UNK A 1 -0.008 -0.719 -1.976 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 S UNK A 1 1.050 -1.882 -1.044 0.00 0.00 -0.154 S BRANCH 20 21 ATOM 21 C UNK A 1 1.667 -0.789 0.301 0.00 0.00 +0.103 C BRANCH 21 22 ATOM 22 C UNK A 1 3.023 -0.134 0.001 0.00 0.00 +0.194 C BRANCH 22 24 ATOM 23 C UNK A 0 5.358 -1.058 -0.193 0.00 0.00 +0.401 C ATOM 24 N UNK A 1 4.020 -1.118 -0.453 0.00 0.00 -0.267 N ATOM 25 H UNK A 1 3.688 -2.035 -0.742 0.00 0.00 +0.153 HD ATOM 26 O UNK A 0 6.092 -2.001 -0.440 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O UNK A 0 5.725 0.144 0.296 0.00 0.00 -0.445 OA BRANCH 27 29 ATOM 28 C UNK A 0 7.984 0.377 -0.656 0.00 0.00 +0.055 C ATOM 29 C UNK A 0 7.114 0.432 0.604 0.00 0.00 +0.107 C ATOM 30 C UNK A 0 7.643 -0.491 1.707 0.00 0.00 +0.055 C ATOM 31 C UNK A 0 7.104 1.875 1.132 0.00 0.00 +0.055 C ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C UNK A 1 2.849 1.007 -1.005 0.00 0.00 +0.326 C ATOM 33 O UNK A 1 2.107 1.964 -0.831 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O UNK A 1 3.554 0.843 -2.150 0.00 0.00 -0.479 OA ATOM 35 H UNK A 1 4.077 0.014 -2.107 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 22 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12