REMARK Name = BDB053864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.401 -0.941 2.059 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.271 0.091 1.674 0.00 0.00 +0.223 C ATOM 3 O LIG 1 2.167 1.227 2.146 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.278 -0.218 0.555 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.540 0.677 0.598 0.00 0.00 +0.104 C ATOM 6 C LIG 1 4.207 2.141 0.221 0.00 0.00 +0.055 C ATOM 7 C LIG 1 3.010 2.274 -0.726 0.00 0.00 +0.084 C ATOM 8 N LIG 1 2.860 1.105 -1.582 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 2.119 1.261 -2.266 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.551 -0.103 -0.801 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 5.663 0.024 -0.244 0.00 0.00 -0.012 A ATOM 12 C LIG 1 6.345 -1.103 0.267 0.00 0.00 +0.047 A ATOM 13 C LIG 1 7.350 -1.728 -0.467 0.00 0.00 +0.159 A ATOM 14 F LIG 1 7.970 -2.799 0.048 0.00 0.00 -0.202 F ATOM 15 C LIG 1 7.700 -1.253 -1.721 0.00 0.00 +0.158 A ATOM 16 F LIG 1 8.665 -1.856 -2.428 0.00 0.00 -0.202 F ATOM 17 C LIG 1 7.045 -0.153 -2.257 0.00 0.00 +0.041 A ATOM 18 C LIG 1 6.033 0.479 -1.524 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 5.075 0.678 1.937 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 5.749 1.379 1.975 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.414 -2.273 1.496 0.00 0.00 +0.077 C ATOM 22 C LIG 1 2.525 -3.249 1.799 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.153 -3.506 2.328 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.252 -0.578 2.897 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 -2.326 0.717 0.591 0.00 0.00 -0.346 N ATOM 26 C LIG 1 -2.954 -0.483 0.927 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -2.110 -1.102 1.871 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -2.520 -2.314 2.460 0.00 0.00 +0.133 A ATOM 29 C LIG 1 -3.735 -2.890 2.130 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -4.548 -2.283 1.182 0.00 0.00 +0.010 A ATOM 31 F LIG 1 -1.747 -2.927 3.369 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -0.936 -0.301 2.023 0.00 0.00 -0.002 A ATOM 33 C LIG 1 -4.184 -1.085 0.515 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -1.109 0.798 1.211 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 -2.873 1.751 -0.282 0.00 0.00 +0.124 C BRANCH 35 36 ATOM 36 C LIG 1 -2.257 3.151 -0.174 0.00 0.00 +0.049 C BRANCH 36 37 ATOM 37 C LIG 1 -2.920 4.128 -1.139 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 -4.985 5.103 -1.725 0.00 0.00 +0.193 C ATOM 39 O LIG 1 -4.321 4.172 -0.878 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 BRANCH 33 40 ATOM 40 C LIG 1 -5.120 -0.491 -0.522 0.00 0.00 +0.160 C BRANCH 40 41 ATOM 41 N LIG 1 -5.907 -1.473 -1.257 0.00 0.00 -0.332 N ATOM 42 C LIG 1 -7.261 -1.638 -1.168 0.00 0.00 +0.199 A ATOM 43 N LIG 1 -7.683 -2.579 -1.982 0.00 0.00 -0.244 NA ATOM 44 C LIG 1 -6.561 -3.023 -2.635 0.00 0.00 +0.130 A ATOM 45 C LIG 1 -5.446 -2.340 -2.210 0.00 0.00 +0.107 A ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 12