REMARK Name = BDB011000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.684 -1.097 0.336 0.00 0.00 -0.031 A ATOM 2 C LIG 1 2.808 -1.717 -0.587 0.00 0.00 +0.035 A ATOM 3 C LIG 1 1.448 -1.445 -0.364 0.00 0.00 +0.094 A ATOM 4 C LIG 1 1.026 -0.609 0.723 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -0.340 -0.545 0.654 0.00 0.00 +0.123 A ATOM 6 N LIG 1 -0.705 -1.320 -0.428 0.00 0.00 -0.239 N ATOM 7 C LIG 1 1.835 0.024 1.670 0.00 0.00 +0.066 A ATOM 8 N LIG 1 0.377 -1.867 -1.049 0.00 0.00 -0.166 NA ATOM 9 C LIG 1 3.202 -0.268 1.412 0.00 0.00 +0.018 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.020 -1.581 -0.912 0.00 0.00 +0.066 A ATOM 11 C LIG 1 -3.154 -1.035 -0.286 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -4.466 -1.288 -0.752 0.00 0.00 -0.034 A ATOM 13 C LIG 1 -4.582 -2.107 -1.893 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.466 -2.656 -2.526 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -2.189 -2.397 -2.037 0.00 0.00 +0.028 A BRANCH 12 16 ATOM 16 C LIG 1 -5.750 -0.645 -0.023 0.00 0.00 +0.049 C ATOM 17 C LIG 1 -7.020 -1.543 0.077 0.00 0.00 +0.174 C ATOM 18 O LIG 1 -7.214 -1.163 1.462 0.00 0.00 -0.378 OA ATOM 19 C LIG 1 -5.812 -0.776 1.534 0.00 0.00 +0.174 C BRANCH 16 20 ATOM 20 C LIG 1 -6.049 0.734 -0.654 0.00 0.00 +0.092 C BRANCH 20 21 ATOM 21 C LIG 1 -6.566 1.780 0.272 0.00 0.00 +0.134 A ATOM 22 N LIG 1 -7.879 2.048 0.555 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -9.059 1.415 0.034 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -7.870 3.064 1.462 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -6.632 3.415 1.716 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -5.812 2.611 0.966 0.00 0.00 -0.135 NA ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 6 10 BRANCH 7 27 ATOM 27 C LIG 1 1.393 0.906 2.793 0.00 0.00 +0.418 C ATOM 28 F LIG 1 0.857 2.080 2.358 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.437 0.326 3.573 0.00 0.00 -0.166 F ATOM 30 F LIG 1 2.400 1.250 3.644 0.00 0.00 -0.166 F ENDBRANCH 7 27 BRANCH 1 31 ATOM 31 C LIG 1 5.183 -1.316 0.193 0.00 0.00 +0.119 C BRANCH 31 35 ATOM 32 C LIG 1 9.590 0.905 0.017 0.00 0.00 +0.009 C ATOM 33 C LIG 1 8.090 1.087 0.249 0.00 0.00 +0.000 C ATOM 34 C LIG 1 7.370 -0.272 0.133 0.00 0.00 +0.088 C ATOM 35 N LIG 1 5.927 -0.063 0.004 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 5.590 0.593 -1.273 0.00 0.00 +0.085 C ATOM 37 C LIG 1 6.702 1.499 -1.822 0.00 0.00 +0.016 C ATOM 38 C LIG 1 7.501 2.147 -0.700 0.00 0.00 +0.006 C ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 7