REMARK Name = BDB051829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 -1.895 1.148 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.786 -1.103 2.226 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.101 -0.756 3.170 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.098 -0.651 2.335 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.045 -1.010 1.369 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.685 -1.818 0.276 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.355 -2.270 0.186 0.00 0.00 +0.020 A ENDROOT BRANCH 1 14 ATOM 8 O LIG 1 6.245 0.255 -1.314 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 5.434 0.754 -0.530 0.00 0.00 +0.265 C ATOM 10 N LIG 1 4.322 0.040 -0.075 0.00 0.00 -0.293 N ATOM 11 C LIG 1 4.232 -1.388 -0.392 0.00 0.00 +0.127 C ATOM 12 C LIG 1 3.347 -2.156 0.598 0.00 0.00 +0.127 C ATOM 13 N LIG 1 2.002 -1.581 0.729 0.00 0.00 -0.294 N ATOM 14 C LIG 1 0.954 -2.434 1.049 0.00 0.00 +0.249 C ATOM 15 O LIG 1 1.083 -3.646 1.212 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 1.868 -0.156 0.391 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.167 0.636 0.611 0.00 0.00 +0.127 C BRANCH 9 18 ATOM 18 C LIG 1 5.671 2.165 -0.071 0.00 0.00 +0.126 A ATOM 19 N LIG 1 5.204 2.527 1.154 0.00 0.00 -0.250 NA ATOM 20 C LIG 1 5.474 3.786 1.561 0.00 0.00 +0.111 A ATOM 21 C LIG 1 6.171 4.712 0.801 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.636 4.324 -0.450 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.398 3.025 -0.891 0.00 0.00 +0.033 A ENDBRANCH 9 18 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 -3.671 -2.289 -0.780 0.00 0.00 +0.090 C BRANCH 24 25 ATOM 25 C LIG 1 -4.999 -1.571 -0.841 0.00 0.00 +0.046 A ATOM 26 N LIG 1 -5.159 -0.283 -1.415 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -6.424 0.317 -1.431 0.00 0.00 +0.114 A ATOM 28 C LIG 1 -6.335 1.562 -2.021 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -4.992 1.750 -2.392 0.00 0.00 +0.078 A ATOM 30 CL LIG 1 -4.397 3.142 -3.166 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -7.584 -0.351 -0.890 0.00 0.00 +0.273 A ATOM 32 O LIG 1 -8.717 0.121 -0.874 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 -7.329 -1.603 -0.371 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -8.137 -2.084 0.009 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -4.300 0.620 -2.022 0.00 0.00 +0.133 A ATOM 36 CL LIG 1 -2.632 0.321 -2.259 0.00 0.00 -0.062 Cl ATOM 37 C LIG 1 -6.091 -2.195 -0.346 0.00 0.00 +0.108 A ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 4