REMARK Name = BDB004905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.815 0.954 1.982 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.577 0.555 0.870 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.779 -0.149 1.025 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -3.206 -0.470 2.313 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.455 -0.081 3.427 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.266 0.626 3.264 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.473 -0.501 -0.155 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -3.054 -0.161 -1.008 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.709 -1.117 -0.252 0.00 0.00 +0.266 C ATOM 10 O LIG 1 -5.438 -1.387 0.695 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.122 -1.406 -1.610 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -4.308 -1.617 -2.687 0.00 0.00 -0.272 N ATOM 13 H LIG 1 -3.293 -1.638 -2.710 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 -4.961 -1.840 -3.838 0.00 0.00 -0.169 NA ATOM 15 C LIG 1 -6.263 -1.858 -3.487 0.00 0.00 +0.166 A ATOM 16 C LIG 1 -6.401 -1.600 -2.098 0.00 0.00 +0.066 A BRANCH 15 17 ATOM 17 C LIG 1 -7.378 -2.108 -4.472 0.00 0.00 +0.436 C ATOM 18 F LIG 1 -8.539 -2.446 -3.843 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -7.655 -1.005 -5.218 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -7.104 -3.117 -5.340 0.00 0.00 -0.164 F ENDBRANCH 15 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 0.485 1.699 1.782 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 1.475 0.763 1.261 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.581 -0.029 1.889 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 6.079 0.296 -0.184 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.026 1.109 0.287 0.00 0.00 +0.088 A ATOM 26 C LIG 1 3.782 0.492 0.522 0.00 0.00 +0.041 A ATOM 27 C LIG 1 2.746 1.321 1.004 0.00 0.00 +0.130 A ATOM 28 N LIG 1 2.913 2.638 1.195 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 4.122 3.130 0.936 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.614 -0.893 0.268 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.662 -1.675 -0.197 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.181 2.435 0.505 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.894 -1.081 -0.419 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 7.712 2.135 -0.246 0.00 0.00 -0.325 N ATOM 35 H LIG 1 6.980 2.762 0.076 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 8.630 2.497 -0.459 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.453 0.815 -0.471 0.00 0.00 +0.244 C ATOM 38 O LIG 1 8.338 0.083 -0.902 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7