REMARK Name = BDB022832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.776 1.873 0.019 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.019 0.913 0.925 0.00 0.00 -0.002 C ATOM 3 C LIG 1 -1.117 1.653 1.725 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.304 1.835 0.747 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.080 0.791 -0.376 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.890 -0.058 0.104 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.296 0.077 -0.738 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.436 0.710 -1.189 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.384 -0.261 -1.478 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.626 0.188 -1.947 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -6.830 1.512 -2.086 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -5.820 2.348 -1.778 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -4.780 -1.518 -1.208 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -4.594 2.041 -1.317 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.494 -1.281 -0.768 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.680 -0.656 -2.267 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -8.551 -0.140 -2.310 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -7.696 -1.529 -1.759 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -0.684 2.857 2.332 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 0.134 2.679 2.822 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -2.358 3.144 0.174 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -3.151 3.147 -0.401 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 0.944 0.166 1.883 0.00 0.00 +0.009 C BRANCH 23 24 ATOM 24 C LIG 1 1.944 -0.768 1.190 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 2.857 -1.458 2.212 0.00 0.00 +0.006 C BRANCH 25 26 ATOM 26 C LIG 1 3.791 -2.494 1.577 0.00 0.00 +0.055 C BRANCH 26 27 ATOM 27 C LIG 1 4.801 -1.889 0.637 0.00 0.00 +0.043 A ATOM 28 N LIG 1 4.506 -1.935 -0.686 0.00 0.00 -0.236 NA ATOM 29 C LIG 1 5.371 -1.384 -1.559 0.00 0.00 +0.135 A ATOM 30 C LIG 1 6.557 -0.768 -1.137 0.00 0.00 +0.080 A ATOM 31 CL LIG 1 7.661 -0.064 -2.260 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 6.850 -0.723 0.222 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.958 -1.290 1.126 0.00 0.00 +0.025 A BRANCH 29 34 ATOM 34 N LIG 1 5.021 -1.455 -2.920 0.00 0.00 -0.342 N ATOM 35 H LIG 1 4.985 -0.510 -3.295 0.00 0.00 +0.144 HD ATOM 36 H LIG 1 5.765 -1.937 -3.420 0.00 0.00 +0.144 HD ENDBRANCH 29 34 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 10