REMARK Name = BDB020079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.308 0.496 1.382 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -2.588 1.046 0.122 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.597 1.162 -0.865 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.307 0.686 -0.579 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.009 0.116 0.667 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -1.011 0.035 1.644 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.920 1.746 -2.175 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.438 2.992 -2.619 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -1.742 3.488 -3.862 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -2.552 2.765 -4.661 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.084 1.545 -4.300 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.761 1.034 -3.048 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.537 3.840 -1.728 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -1.024 4.016 -0.465 0.00 0.00 -0.164 F ATOM 15 F LIG 1 0.709 3.297 -1.575 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.318 5.102 -2.204 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 1.351 -0.388 1.020 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.202 -0.679 -0.023 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.879 -0.660 -0.977 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.655 -0.549 2.197 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.563 -1.116 0.215 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.498 0.051 0.493 0.00 0.00 -0.025 A ATOM 23 C LIG 1 5.496 -0.082 1.476 0.00 0.00 +0.028 A ATOM 24 C LIG 1 6.380 0.968 1.738 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 7.592 0.772 2.944 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 6.277 2.156 1.020 0.00 0.00 +0.142 A ATOM 27 F LIG 1 7.118 3.174 1.254 0.00 0.00 -0.204 F ATOM 28 C LIG 1 5.301 2.308 0.041 0.00 0.00 +0.040 A ATOM 29 C LIG 1 4.417 1.259 -0.225 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.047 -1.870 -0.999 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.999 -3.033 -0.854 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.572 -3.281 -1.256 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -3.397 0.382 2.424 0.00 0.00 +0.141 C BRANCH 33 37 ATOM 34 N LIG 1 -5.792 -0.123 0.716 0.00 0.00 -0.289 NA ATOM 35 H LIG 1 -6.531 -0.550 0.149 0.00 0.00 +0.188 HD ATOM 36 C LIG 1 -5.186 -1.025 1.403 0.00 0.00 +0.089 C ATOM 37 N LIG 1 -4.148 -0.844 2.273 0.00 0.00 -0.315 N ATOM 38 C LIG 1 -3.619 -2.107 2.750 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -4.804 -3.052 2.538 0.00 0.00 +0.026 C ATOM 40 C LIG 1 -5.537 -2.492 1.317 0.00 0.00 +0.072 C ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 8