REMARK Name = BDB030532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.590 0.298 1.459 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.656 0.329 0.836 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.727 0.214 -0.502 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.795 0.463 1.628 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.674 0.529 2.973 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.436 0.477 3.485 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.707 0.366 2.796 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.742 0.105 0.667 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.671 0.672 -0.182 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 3.014 0.277 1.360 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.532 0.608 -1.232 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.599 1.740 -1.117 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.184 1.401 -0.594 0.00 0.00 +0.133 C ATOM 14 C LIG 1 4.166 0.179 0.346 0.00 0.00 +0.037 C ATOM 15 C LIG 1 5.521 0.068 1.045 0.00 0.00 +0.023 C ATOM 16 C LIG 1 6.639 -0.169 0.019 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.265 1.202 -1.669 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.526 0.395 -2.145 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.222 -0.251 -2.400 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 8.643 -0.432 -2.688 0.00 0.00 -0.328 N ATOM 21 H LIG 1 9.482 -0.979 -2.821 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.672 0.370 -2.067 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.445 -1.081 -2.804 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.374 -2.221 -3.247 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.087 0.527 1.063 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.306 1.025 -0.308 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.254 2.156 -0.623 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -2.780 2.365 -0.761 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.220 0.430 1.987 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 -5.389 -0.324 1.378 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.656 0.265 1.295 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -7.728 -0.441 0.743 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -7.559 -1.748 0.278 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -6.298 -2.340 0.354 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -5.224 -1.635 0.908 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 -8.687 -2.321 -0.239 0.00 0.00 -0.434 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.655 -3.726 -0.414 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -7.887 -4.026 -1.490 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.917 -4.125 -0.717 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 12