REMARK Name = BDB047418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.032 2.588 1.160 0.00 0.00 -0.264 N ATOM 2 C LIG 1 4.040 1.534 0.899 0.00 0.00 +0.121 C ATOM 3 C LIG 1 5.454 2.183 0.766 0.00 0.00 +0.106 C ATOM 4 N LIG 1 5.822 3.180 1.780 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 6.064 4.054 1.310 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 4.736 3.444 2.728 0.00 0.00 +0.178 C ATOM 7 C LIG 1 3.382 3.634 2.039 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.663 4.588 2.337 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.081 2.027 0.245 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.483 3.274 0.079 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.871 3.452 0.391 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.651 2.388 0.862 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.035 1.148 1.053 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.318 0.970 0.742 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.384 1.715 -0.025 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.183 2.733 -0.629 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.556 2.151 -0.941 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -5.312 1.752 0.324 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -6.622 1.298 -0.015 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.670 -0.113 -0.258 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -8.325 -1.909 -0.916 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -8.003 -0.539 -0.835 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.916 0.407 -1.334 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -10.129 0.004 -1.891 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.442 -1.349 -1.964 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.545 -2.303 -1.476 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -7.725 -4.150 -0.363 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -7.373 -2.774 -0.437 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 3.803 0.707 -0.397 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 4.885 -0.181 -0.696 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 4.837 -1.397 0.046 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 6.020 -2.244 -0.351 0.00 0.00 -0.021 A ATOM 33 C LIG 1 6.977 -2.636 0.599 0.00 0.00 +0.021 A ATOM 34 C LIG 1 8.076 -3.430 0.228 0.00 0.00 +0.090 A ATOM 35 C LIG 1 8.202 -3.821 -1.102 0.00 0.00 +0.135 A ATOM 36 F LIG 1 9.242 -4.575 -1.483 0.00 0.00 -0.205 F ATOM 37 C LIG 1 7.264 -3.443 -2.057 0.00 0.00 +0.039 A ATOM 38 C LIG 1 6.176 -2.656 -1.683 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 9.116 -3.863 1.216 0.00 0.00 +0.420 C ATOM 40 F LIG 1 10.361 -3.396 0.923 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.854 -3.430 2.485 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.226 -5.216 1.313 0.00 0.00 -0.166 F ENDBRANCH 34 39 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14