REMARK Name = BDB055615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.705 1.658 0.951 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.458 2.188 0.671 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.794 1.420 0.486 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -2.057 2.320 0.622 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.967 3.265 1.753 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 -0.733 4.104 1.666 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -1.194 5.543 1.423 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -2.649 5.415 1.019 0.00 0.00 +0.017 C ATOM 9 C LIG 1 -3.107 4.191 1.786 0.00 0.00 +0.085 C ATOM 10 C LIG 1 0.297 3.640 0.609 0.00 0.00 +0.127 C ATOM 11 O LIG 1 2.712 2.373 0.998 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -0.850 0.787 -0.921 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -1.810 -0.197 -1.060 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -2.093 -0.685 -0.217 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -0.148 1.170 -1.854 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -1.959 -0.952 -2.302 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -2.855 -2.144 -2.062 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.184 -2.146 -2.500 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -4.998 -3.257 -2.277 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.500 -4.369 -1.599 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.182 -4.375 -1.149 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -4.763 -1.114 -3.188 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -4.026 0.111 -3.181 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -2.363 -3.269 -1.380 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.543 -0.103 -3.432 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 1.858 0.125 1.104 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 2.894 -0.229 2.208 0.00 0.00 +0.019 C ATOM 28 C LIG 1 3.106 -1.747 2.340 0.00 0.00 +0.011 C ATOM 29 C LIG 1 4.169 -2.115 3.381 0.00 0.00 +0.076 C ATOM 30 C LIG 1 4.359 -1.054 4.453 0.00 0.00 +0.249 C ATOM 31 F LIG 1 5.277 -0.146 4.031 0.00 0.00 -0.206 F ATOM 32 F LIG 1 4.874 -1.626 5.568 0.00 0.00 -0.206 F ATOM 33 C LIG 1 3.070 -0.334 4.789 0.00 0.00 +0.076 C ATOM 34 C LIG 1 2.464 0.367 3.570 0.00 0.00 +0.011 C ENDBRANCH 26 27 BRANCH 26 36 ATOM 35 C LIG 1 1.711 -1.447 -0.816 0.00 0.00 +0.230 C ATOM 36 N LIG 1 2.298 -0.367 -0.200 0.00 0.00 -0.302 N ATOM 37 H LIG 1 2.983 0.194 -0.695 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 0.816 -2.094 -0.269 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 2.333 -1.856 -2.179 0.00 0.00 +0.137 C ATOM 40 C LIG 1 2.280 -0.725 -3.201 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 2.445 -3.889 -3.520 0.00 0.00 +0.101 C ATOM 42 N LIG 1 1.601 -3.033 -2.700 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 1.256 -3.567 -1.897 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7