REMARK Name = BDB046865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.837 -0.523 1.386 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.994 -1.270 1.087 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -4.561 -2.120 2.048 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -4.025 -2.187 3.333 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.894 -1.437 3.648 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.303 -0.617 2.683 0.00 0.00 +0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.598 -1.229 -0.250 0.00 0.00 +0.252 C ATOM 8 N LIG 1 -5.563 -0.317 -0.602 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -5.833 -0.470 -1.567 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -4.203 -2.044 -1.085 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.239 0.713 0.077 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -7.185 1.428 -0.675 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -7.938 2.487 -0.123 0.00 0.00 +0.075 A ATOM 14 C LIG 1 -7.725 2.825 1.213 0.00 0.00 +0.053 A ATOM 15 CL LIG 1 -8.587 4.103 1.989 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -6.789 2.122 1.971 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -6.052 1.073 1.407 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 C LIG 1 -8.941 3.219 -0.972 0.00 0.00 +0.419 C ATOM 19 F LIG 1 -9.011 2.736 -2.248 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -10.210 3.139 -0.489 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -8.659 4.544 -1.107 0.00 0.00 -0.166 F ENDBRANCH 13 18 ENDBRANCH 8 11 ENDBRANCH 2 7 BRANCH 3 22 ATOM 22 O LIG 1 -5.700 -2.829 1.771 0.00 0.00 -0.491 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.374 -4.183 1.430 0.00 0.00 +0.226 C ATOM 24 C LIG 1 -6.604 -4.816 0.806 0.00 0.00 +0.048 C ENDBRANCH 22 23 ENDBRANCH 3 22 BRANCH 1 25 ATOM 25 C LIG 1 -2.154 0.365 0.371 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 -1.192 -0.367 -0.573 0.00 0.00 +0.005 C BRANCH 26 27 ATOM 27 C LIG 1 0.052 -0.915 0.133 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 1.025 -1.629 -0.811 0.00 0.00 +0.000 C BRANCH 28 29 ATOM 29 C LIG 1 1.615 -0.780 -1.943 0.00 0.00 +0.000 C BRANCH 29 30 ATOM 30 C LIG 1 2.393 0.441 -1.446 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 C LIG 1 3.019 1.265 -2.576 0.00 0.00 -0.000 C BRANCH 31 32 ATOM 32 C LIG 1 4.053 0.537 -3.442 0.00 0.00 -0.000 C BRANCH 32 33 ATOM 33 C LIG 1 5.222 -0.102 -2.685 0.00 0.00 -0.000 C BRANCH 33 34 ATOM 34 C LIG 1 6.059 0.906 -1.896 0.00 0.00 -0.000 C BRANCH 34 35 ATOM 35 C LIG 1 7.258 0.229 -1.228 0.00 0.00 -0.000 C BRANCH 35 36 ATOM 36 C LIG 1 8.101 1.239 -0.446 0.00 0.00 -0.000 C BRANCH 36 37 ATOM 37 C LIG 1 9.284 0.557 0.245 0.00 0.00 -0.000 C BRANCH 37 39 ATOM 38 C LIG 1 9.596 2.302 2.084 0.00 0.00 +0.004 C ATOM 39 C LIG 1 10.234 1.541 0.932 0.00 0.00 -0.003 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 19