REMARK Name = BDB022798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.397 -0.029 -0.112 0.00 0.00 +0.175 C ATOM 2 C LIG 1 0.627 -1.195 -1.075 0.00 0.00 +0.185 C ATOM 3 C LIG 1 1.941 -0.836 -1.793 0.00 0.00 +0.169 C ATOM 4 C LIG 1 2.629 0.247 -0.922 0.00 0.00 +0.123 C ATOM 5 C LIG 1 1.807 0.263 0.379 0.00 0.00 +0.074 C ATOM 6 F LIG 1 -0.035 1.061 -0.809 0.00 0.00 -0.236 F ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 4.069 0.059 -0.807 0.00 0.00 -0.326 N ATOM 8 C LIG 1 4.843 0.071 0.332 0.00 0.00 +0.146 A ATOM 9 C LIG 1 6.169 -0.116 -0.045 0.00 0.00 +0.058 A ATOM 10 C LIG 1 7.125 -0.147 0.981 0.00 0.00 +0.129 A ATOM 11 N LIG 1 6.721 0.014 2.255 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 5.409 0.191 2.485 0.00 0.00 +0.225 A ATOM 13 C LIG 1 6.190 -0.223 -1.460 0.00 0.00 +0.032 A ATOM 14 N LIG 1 4.405 0.235 1.593 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 4.895 -0.084 -1.904 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 8.484 -0.314 0.760 0.00 0.00 -0.343 N ATOM 17 H LIG 1 8.812 0.021 -0.135 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 9.016 -0.022 1.572 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -0.419 -1.404 -2.022 0.00 0.00 -0.386 OA ATOM 20 H LIG 1 -1.263 -1.380 -1.526 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 1.677 -0.323 -3.104 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 0.785 -0.665 -3.336 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 -0.595 -0.318 1.011 0.00 0.00 +0.272 C BRANCH 23 24 ATOM 24 O LIG 1 -1.784 -0.936 0.501 0.00 0.00 -0.489 OA BRANCH 24 32 ATOM 25 C LIG 1 -7.668 -0.398 0.336 0.00 0.00 +0.131 A ATOM 26 C LIG 1 -7.783 0.985 0.175 0.00 0.00 +0.058 A ATOM 27 BR LIG 1 -9.467 1.843 0.040 0.00 0.00 -0.047 Br ATOM 28 C LIG 1 -6.627 1.756 0.110 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.379 1.131 0.208 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.351 -0.268 0.369 0.00 0.00 +0.077 A ATOM 31 C LIG 1 -4.115 -0.892 0.464 0.00 0.00 +0.074 A ATOM 32 C LIG 1 -2.915 -0.174 0.420 0.00 0.00 +0.123 A ATOM 33 C LIG 1 -2.950 1.205 0.245 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -4.179 1.858 0.145 0.00 0.00 +0.013 A ATOM 35 N LIG 1 -6.472 -1.008 0.431 0.00 0.00 -0.231 NA BRANCH 25 36 ATOM 36 N LIG 1 -8.798 -1.230 0.406 0.00 0.00 -0.342 N ATOM 37 H LIG 1 -9.386 -0.923 1.176 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -9.342 -1.117 -0.446 0.00 0.00 +0.144 HD ENDBRANCH 25 36 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8