REMARK Name = BDB022808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.657 -1.665 -0.814 0.00 0.00 +0.005 C ATOM 2 C LIG 1 -1.355 -1.395 -2.134 0.00 0.00 +0.151 C ATOM 3 C LIG 1 -2.804 -1.947 -1.998 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -3.061 -2.121 -0.484 0.00 0.00 +0.123 C ATOM 5 C LIG 1 -1.698 -2.117 0.170 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.611 -3.074 -0.259 0.00 0.00 +0.016 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.958 -1.123 0.093 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.848 0.243 -0.006 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -4.896 0.812 0.708 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -4.961 2.212 0.731 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -4.026 2.920 0.069 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -3.061 2.244 -0.580 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -5.655 -0.258 1.255 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -2.896 0.913 -0.678 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -5.060 -1.436 0.860 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -5.953 2.925 1.389 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -6.838 2.444 1.472 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -5.989 3.881 1.055 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -0.701 -2.092 -3.199 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 0.234 -1.828 -3.186 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -2.904 -3.231 -2.649 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -2.142 -3.246 -3.268 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 0.357 -0.649 -0.337 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.647 -0.671 -1.157 0.00 0.00 +0.036 C BRANCH 24 32 ATOM 25 C LIG 1 6.456 0.783 2.307 0.00 0.00 +0.135 A ATOM 26 C LIG 1 6.538 2.151 2.028 0.00 0.00 +0.081 A ATOM 27 CL LIG 1 7.747 3.152 2.745 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 5.621 2.718 1.149 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.640 1.909 0.566 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.626 0.540 0.901 0.00 0.00 +0.073 A ATOM 31 C LIG 1 3.653 -0.266 0.325 0.00 0.00 +0.032 A ATOM 32 C LIG 1 2.698 0.239 -0.573 0.00 0.00 -0.045 A ATOM 33 C LIG 1 2.721 1.599 -0.890 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.688 2.430 -0.326 0.00 0.00 +0.010 A ATOM 35 N LIG 1 5.515 -0.005 1.751 0.00 0.00 -0.231 NA BRANCH 25 36 ATOM 36 N LIG 1 7.356 0.157 3.188 0.00 0.00 -0.342 N ATOM 37 H LIG 1 7.297 0.617 4.094 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 8.303 0.306 2.848 0.00 0.00 +0.144 HD ENDBRANCH 25 36 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8