REMARK Name = BDB007677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.309 -3.020 -0.487 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.036 -1.827 -0.540 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.151 -1.341 -1.042 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.208 -0.370 -1.326 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.017 -0.814 -0.072 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.369 -1.153 -0.072 0.00 0.00 +0.080 A ATOM 7 C LIG 1 3.274 -0.212 0.380 0.00 0.00 +0.216 A ATOM 8 N LIG 1 2.921 1.017 0.816 0.00 0.00 -0.221 NA ATOM 9 C LIG 1 1.604 1.311 0.822 0.00 0.00 +0.115 A ATOM 10 C LIG 1 0.619 0.439 0.395 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 4.604 -0.576 0.341 0.00 0.00 -0.473 OA BRANCH 11 12 ATOM 12 C LIG 1 5.506 0.343 0.975 0.00 0.00 +0.178 C ATOM 13 C LIG 1 5.907 1.480 0.021 0.00 0.00 +0.060 C ATOM 14 C LIG 1 7.256 1.214 -0.643 0.00 0.00 +0.088 C ATOM 15 N LIG 1 8.359 1.033 0.312 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 7.937 0.434 1.588 0.00 0.00 +0.088 C ATOM 17 C LIG 1 6.726 -0.473 1.423 0.00 0.00 +0.060 C BRANCH 15 18 ATOM 18 C LIG 1 9.160 2.263 0.546 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 9.999 2.836 -0.616 0.00 0.00 +0.402 C ATOM 20 F LIG 1 10.801 3.830 -0.156 0.00 0.00 -0.169 F ATOM 21 F LIG 1 10.800 1.904 -1.175 0.00 0.00 -0.169 F ATOM 22 F LIG 1 9.231 3.370 -1.591 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.120 -2.228 -1.667 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.494 -1.553 -1.803 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -3.301 -0.305 -2.495 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -3.190 -0.522 -3.437 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.136 -1.301 -0.416 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.609 -1.140 -0.436 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.108 -1.092 0.957 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.583 -0.777 1.079 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -8.276 -0.153 0.030 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -9.635 0.155 0.177 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -10.295 -0.129 1.371 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.606 -0.727 2.424 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.572 0.122 -1.273 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -8.256 -1.048 2.280 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.041 0.073 -1.150 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10