REMARK Name = BDB021565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.534 1.627 2.765 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.923 1.937 1.740 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.508 2.799 0.819 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.866 3.219 -0.415 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.506 3.789 -0.116 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -1.497 2.781 -0.214 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 -1.444 1.718 0.643 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -2.636 0.962 0.558 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -2.843 -0.178 1.330 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -1.838 -0.578 2.197 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.652 0.155 2.288 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.422 1.313 1.512 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.875 3.271 1.077 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 3.972 2.203 0.914 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 5.254 2.847 1.004 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 5.877 2.220 0.579 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.896 1.465 -0.440 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 5.086 0.611 -0.679 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 5.094 -0.558 0.230 0.00 0.00 +0.120 C ATOM 20 C LIG 1 6.166 -1.579 -0.094 0.00 0.00 -0.030 A ATOM 21 C LIG 1 6.766 -1.622 -1.365 0.00 0.00 -0.042 A ATOM 22 C LIG 1 7.735 -2.594 -1.646 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.089 -3.535 -0.680 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.483 -3.510 0.573 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.410 -0.584 -2.397 0.00 0.00 +0.051 C ATOM 26 C LIG 1 6.525 -2.538 0.865 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.095 0.136 -2.074 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 -3.946 -0.981 1.326 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.109 -0.583 0.590 0.00 0.00 +0.176 C ATOM 30 C LIG 1 -5.014 -1.096 -0.848 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -6.313 -0.827 -1.591 0.00 0.00 +0.111 C ATOM 32 N LIG 1 -7.495 -1.266 -0.856 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -8.735 -1.145 -1.488 0.00 0.00 +0.282 C ATOM 34 O LIG 1 -8.834 -0.598 -2.593 0.00 0.00 -0.269 OA ATOM 35 C LIG 1 -7.274 -1.954 0.414 0.00 0.00 +0.111 C ATOM 36 C LIG 1 -6.332 -1.166 1.322 0.00 0.00 +0.063 C BRANCH 33 37 ATOM 37 C LIG 1 -9.975 -1.698 -0.781 0.00 0.00 +0.426 C ATOM 38 F LIG 1 -9.858 -3.027 -0.491 0.00 0.00 -0.199 F ATOM 39 F LIG 1 -10.217 -1.069 0.405 0.00 0.00 -0.199 F ENDBRANCH 33 37 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8