REMARK Name = BDB017014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.397 0.468 0.000 0.00 0.00 +0.107 A ATOM 2 N LIG 1 3.211 1.730 -0.530 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 1.908 1.904 -0.565 0.00 0.00 +0.200 A ATOM 4 N LIG 1 1.247 0.810 -0.086 0.00 0.00 -0.335 N ATOM 5 C LIG 1 2.180 -0.113 0.289 0.00 0.00 +0.117 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 7.081 -0.073 0.064 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.851 0.531 -0.184 0.00 0.00 +0.045 A ATOM 8 C LIG 1 4.703 -0.137 0.220 0.00 0.00 +0.091 A ATOM 9 N LIG 1 4.733 -1.350 0.830 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 5.941 -1.920 1.029 0.00 0.00 +0.112 A ATOM 11 C LIG 1 7.135 -1.328 0.667 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 9.318 -0.072 -0.717 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 8.355 0.567 -0.331 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 8.364 1.906 -0.173 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 7.588 2.283 0.282 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 -0.194 0.665 0.022 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -0.799 0.059 -1.254 0.00 0.00 +0.106 C BRANCH 17 18 ATOM 18 N LIG 1 -2.243 -0.144 -1.277 0.00 0.00 -0.292 NA ATOM 19 C LIG 1 -2.779 -1.133 -0.326 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -4.181 -0.677 -0.068 0.00 0.00 -0.028 A ATOM 21 C LIG 1 -4.355 0.606 -0.587 0.00 0.00 -0.029 A ATOM 22 C LIG 1 -5.561 1.272 -0.464 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -6.609 0.623 0.194 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -6.443 -0.674 0.733 0.00 0.00 +0.055 A ATOM 25 C LIG 1 -5.208 -1.330 0.593 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.078 1.068 -1.216 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 -7.598 -1.362 1.421 0.00 0.00 +0.417 C ATOM 28 F LIG 1 -7.199 -2.263 2.363 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -8.383 -2.054 0.551 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -8.428 -0.496 2.067 0.00 0.00 -0.166 F ENDBRANCH 24 27 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 7