REMARK Name = BDB046024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.315 1.222 2.352 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -2.438 0.547 1.812 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.259 1.125 1.468 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -1.208 2.125 1.650 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.175 0.571 0.674 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 C LIG 1 0.967 1.589 0.546 0.00 0.00 +0.233 C ATOM 7 N LIG 1 2.065 1.220 -0.227 0.00 0.00 -0.297 N ATOM 8 C LIG 1 3.242 2.099 -0.184 0.00 0.00 +0.126 C ATOM 9 C LIG 1 4.133 1.973 -1.433 0.00 0.00 +0.125 C ATOM 10 N LIG 1 4.475 0.563 -1.718 0.00 0.00 -0.312 N ATOM 11 C LIG 1 3.269 -0.280 -1.850 0.00 0.00 +0.125 C ATOM 12 C LIG 1 2.334 -0.171 -0.628 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.895 2.689 1.101 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 5.494 0.018 -0.925 0.00 0.00 +0.122 A ATOM 15 N LIG 1 5.262 -1.111 -0.221 0.00 0.00 -0.240 NA ATOM 16 C LIG 1 6.262 -1.633 0.523 0.00 0.00 +0.113 A ATOM 17 C LIG 1 7.526 -1.085 0.606 0.00 0.00 +0.032 A ATOM 18 C LIG 1 7.785 0.073 -0.123 0.00 0.00 +0.059 A ATOM 19 C LIG 1 6.754 0.615 -0.903 0.00 0.00 +0.056 A BRANCH 18 20 ATOM 20 C LIG 1 9.149 0.705 -0.119 0.00 0.00 +0.418 C ATOM 21 F LIG 1 9.106 2.062 -0.229 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.852 0.447 1.018 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.925 0.268 -1.147 0.00 0.00 -0.166 F ENDBRANCH 18 20 ENDBRANCH 10 14 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 24 ATOM 24 C LIG 1 -2.653 -0.925 1.544 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 C LIG 1 -3.163 -1.245 0.139 0.00 0.00 +0.136 C BRANCH 25 26 ATOM 26 N LIG 1 -4.337 -0.469 -0.281 0.00 0.00 -0.297 N ATOM 27 C LIG 1 -4.067 0.692 -1.007 0.00 0.00 +0.330 A ATOM 28 O LIG 1 -2.938 1.049 -1.343 0.00 0.00 -0.246 OA ATOM 29 N LIG 1 -5.143 1.449 -1.354 0.00 0.00 -0.275 N ATOM 30 H LIG 1 -4.950 2.319 -1.824 0.00 0.00 +0.173 HD ATOM 31 C LIG 1 -6.432 1.201 -1.014 0.00 0.00 +0.258 A ATOM 32 O LIG 1 -7.330 1.993 -1.280 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 -6.697 -0.082 -0.318 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -8.162 -0.351 -0.115 0.00 0.00 +0.111 C ATOM 35 S LIG 1 -8.543 -2.083 0.253 0.00 0.00 -0.155 S ATOM 36 C LIG 1 -7.224 -2.352 1.452 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -5.860 -2.161 0.794 0.00 0.00 +0.064 C ATOM 38 C LIG 1 -5.648 -0.853 0.045 0.00 0.00 +0.033 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 7