REMARK Name = BDB030562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.067 -1.303 -0.831 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.144 -0.404 -1.357 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.040 -0.290 -2.685 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.602 0.366 -0.472 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.422 0.266 0.857 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.480 -0.634 1.274 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.227 -1.433 0.501 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.506 1.316 -0.995 0.00 0.00 -0.326 N ATOM 9 H LIG 1 2.037 0.868 -1.753 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.429 1.925 -0.039 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.627 1.010 0.276 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.569 0.819 -0.922 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.728 -0.136 -0.546 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.152 -0.072 0.862 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 5.920 1.246 1.440 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.418 1.562 1.480 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 3.854 0.308 -2.051 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.506 0.118 -2.750 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.535 -0.558 1.012 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 7.863 -0.881 2.472 0.00 0.00 +0.225 C ATOM 21 O LIG 1 7.430 -1.853 3.082 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 8.707 0.000 3.094 0.00 0.00 -0.328 N ATOM 23 H LIG 1 8.815 0.944 2.752 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.832 -0.152 4.087 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -1.865 -2.139 -1.654 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -1.117 -3.194 -2.375 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -0.606 -4.406 -1.644 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -1.746 -4.541 -2.610 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -2.786 -1.375 -2.516 0.00 0.00 +0.142 C BRANCH 29 33 ATOM 30 C LIG 1 -5.700 0.930 -0.269 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -4.862 1.553 -1.202 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.918 0.813 -1.924 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -3.797 -0.568 -1.728 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -4.640 -1.194 -0.800 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.580 -0.452 -0.077 0.00 0.00 +0.009 A BRANCH 30 40 ATOM 36 C LIG 1 -8.724 2.555 3.318 0.00 0.00 +0.172 C ATOM 37 N LIG 1 -7.999 2.417 2.079 0.00 0.00 -0.274 N ATOM 38 N LIG 1 -8.175 3.326 1.104 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 -7.364 2.898 0.132 0.00 0.00 +0.142 A ATOM 40 C LIG 1 -6.673 1.711 0.474 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -7.113 1.432 1.752 0.00 0.00 +0.116 A ENDBRANCH 30 40 ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 11