REMARK Name = BDB045237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.474 -0.326 -0.382 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.489 0.652 -0.112 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.241 -1.335 -1.050 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.121 0.491 -0.123 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.481 -0.153 1.074 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.505 -0.873 1.771 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.189 -0.919 1.297 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.839 -0.212 0.144 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.805 0.472 -0.589 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.792 -0.033 1.454 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.176 -0.649 2.675 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.055 1.214 -0.821 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.510 0.511 -1.984 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.869 -0.134 -1.734 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.915 0.880 -1.280 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 9.413 -0.387 0.057 0.00 0.00 +0.193 C ATOM 17 O LIG 1 9.205 0.269 -1.186 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.354 1.865 0.731 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.003 1.575 2.188 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.555 2.929 0.122 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.809 0.428 -0.713 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -2.859 -0.120 0.271 0.00 0.00 +0.062 C ATOM 23 C LIG 1 -4.123 -0.538 -0.495 0.00 0.00 +0.193 C ATOM 24 C LIG 1 -3.878 -2.026 -0.814 0.00 0.00 +0.125 C ATOM 25 N LIG 1 -2.684 -2.464 -0.066 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -1.869 -2.461 -0.692 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.470 -1.430 0.948 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 -5.233 -0.374 0.398 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.494 -0.345 -0.127 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -7.501 -0.079 0.804 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -8.841 -0.025 0.413 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -9.197 -0.234 -0.925 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -8.184 -0.515 -1.854 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -6.842 -0.568 -1.458 0.00 0.00 +0.046 A BRANCH 32 35 ATOM 35 C LIG 1 -10.645 -0.203 -1.349 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -11.248 -1.417 -1.225 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -11.397 0.666 -0.618 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -10.812 0.166 -2.650 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13