REMARK Name = BDB039950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.700 1.206 0.352 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.153 0.065 -0.318 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.570 -0.945 -0.667 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.584 0.260 -0.577 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.470 -0.590 -1.213 0.00 0.00 +0.017 A ATOM 6 C LIG 1 4.804 -0.178 -1.340 0.00 0.00 -0.046 A ATOM 7 C LIG 1 5.193 1.083 -0.831 0.00 0.00 +0.016 A ATOM 8 C LIG 1 4.278 1.937 -0.182 0.00 0.00 +0.060 A ATOM 9 C LIG 1 2.964 1.494 -0.067 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.781 2.161 0.559 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.997 0.750 1.023 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.667 0.538 0.585 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.627 1.456 0.801 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.940 2.640 1.479 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.239 2.893 1.919 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.249 1.961 1.691 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.167 -0.334 0.746 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.104 -0.649 1.941 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.978 -2.072 1.712 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -3.785 -1.834 0.916 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -4.915 0.058 -0.540 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.620 1.200 -0.262 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -8.066 0.025 -0.597 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.178 -0.955 -1.163 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -5.806 -0.963 -1.166 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -5.402 -1.998 -1.881 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -6.507 -2.690 -2.308 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.566 -2.054 -1.867 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 4.694 3.277 0.361 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.020 3.543 0.217 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.426 3.400 1.691 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.034 4.302 -0.244 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.812 -1.072 -2.021 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 6.542 -2.018 -1.076 0.00 0.00 +0.021 C ATOM 35 C LIG 1 5.790 -2.904 -0.055 0.00 0.00 +0.086 C ATOM 36 N LIG 1 6.964 -2.776 0.846 0.00 0.00 -0.315 NA ATOM 37 H LIG 1 7.662 -3.507 0.698 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 7.302 -1.500 0.168 0.00 0.00 +0.086 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7