REMARK Name = BDB040255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.905 -1.407 -1.141 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -0.688 -0.846 -0.682 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.440 -0.672 -1.498 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.336 -1.072 -2.836 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.847 -1.622 -3.331 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.948 -1.783 -2.494 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.647 -0.107 -1.000 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.896 0.312 0.312 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.196 0.296 1.308 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.272 0.827 0.343 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.973 1.359 1.408 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.292 1.780 1.187 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.852 1.665 -0.108 0.00 0.00 +0.017 A ATOM 14 C LIG 1 5.123 1.120 -1.185 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.820 0.703 -0.928 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.812 0.098 -1.850 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 5.718 0.997 -2.561 0.00 0.00 +0.418 C ATOM 18 F LIG 1 7.009 1.417 -2.643 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.710 -0.288 -3.012 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.027 1.717 -3.487 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.090 2.385 2.315 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 5.714 3.775 2.528 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 5.905 4.311 1.684 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 6.298 4.173 3.261 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.190 -1.581 -0.151 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -2.851 -2.116 1.290 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -4.020 -3.106 1.183 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -3.983 -2.929 -0.343 0.00 0.00 +0.015 C BRANCH 25 29 ATOM 29 C LIG 1 -4.014 -0.271 -0.222 0.00 0.00 +0.244 C ATOM 30 F LIG 1 -3.194 0.753 0.171 0.00 0.00 -0.236 F BRANCH 29 33 ATOM 31 C LIG 1 -4.575 1.342 2.407 0.00 0.00 +0.151 C ATOM 32 N LIG 1 -5.496 0.484 1.710 0.00 0.00 -0.318 N ATOM 33 C LIG 1 -5.286 -0.229 0.555 0.00 0.00 +0.168 A ATOM 34 N LIG 1 -6.412 -0.839 0.236 0.00 0.00 -0.132 NA ATOM 35 N LIG 1 -7.349 -0.552 1.197 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -6.786 0.246 2.073 0.00 0.00 +0.224 A ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 7