REMARK Name = BDB023639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.796 0.124 1.194 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.262 0.853 0.120 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.022 0.481 -0.385 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.735 1.112 -1.458 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.914 0.409 -1.590 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.033 -0.718 -0.653 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.347 2.074 -2.095 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.724 -0.583 0.103 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.215 -1.302 1.161 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.897 -2.319 1.702 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.034 -0.965 1.694 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.096 -2.091 -1.354 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.458 -3.252 -0.641 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.484 -4.509 -1.252 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.134 -4.634 -2.591 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.165 -6.178 -3.345 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.741 -3.514 -3.316 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.711 -2.257 -2.701 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.174 0.450 1.821 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 C LIG 1 4.281 -0.500 1.210 0.00 0.00 +0.148 C ATOM 21 C LIG 1 4.719 -0.146 -0.223 0.00 0.00 +0.072 C ATOM 22 C LIG 1 6.116 0.451 -0.252 0.00 0.00 +0.163 C ATOM 23 O LIG 1 7.107 -0.389 0.333 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 6.636 -1.302 1.323 0.00 0.00 +0.163 C ATOM 25 C LIG 1 5.486 -0.728 2.133 0.00 0.00 +0.072 C ATOM 26 F LIG 1 3.710 -1.763 1.095 0.00 0.00 -0.238 F ENDBRANCH 19 20 BRANCH 19 28 ATOM 27 C LIG 1 4.571 2.533 2.639 0.00 0.00 +0.007 C ATOM 28 C LIG 1 3.476 1.980 1.732 0.00 0.00 +0.039 C ENDBRANCH 19 28 BRANCH 19 29 ATOM 29 O LIG 1 3.055 0.171 3.235 0.00 0.00 -0.381 OA ATOM 30 H LIG 1 2.244 0.609 3.547 0.00 0.00 +0.211 HD ENDBRANCH 19 29 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -3.030 -0.431 0.326 0.00 0.00 -0.345 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.384 -0.760 0.045 0.00 0.00 +0.191 C BRANCH 32 33 ATOM 33 C LIG 1 -5.264 -0.146 1.131 0.00 0.00 +0.184 C BRANCH 33 34 ATOM 34 O LIG 1 -6.630 -0.455 0.886 0.00 0.00 -0.393 OA ATOM 35 H LIG 1 -7.135 -0.098 1.638 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 36 ATOM 36 C LIG 1 -2.963 0.876 -2.484 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.810 2.028 -1.967 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -4.800 2.461 -2.780 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -5.540 3.504 -2.337 0.00 0.00 +0.134 A ATOM 40 C LIG 1 -5.340 4.117 -1.123 0.00 0.00 +0.077 A ATOM 41 CL LIG 1 -6.294 5.434 -0.596 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 -4.319 3.599 -0.362 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -3.549 2.557 -0.750 0.00 0.00 -0.237 NA ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11