REMARK Name = BDB023459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.665 -0.432 -1.351 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.080 -0.833 -0.137 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.218 -0.430 0.139 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.031 -0.716 1.325 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.254 -0.105 1.136 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -3.322 0.639 -0.123 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.645 -1.372 2.273 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.970 0.360 -0.722 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.410 0.774 -1.907 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.101 1.536 -2.762 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.105 0.388 -2.221 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.506 2.149 0.124 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.798 2.817 1.146 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.952 4.192 1.350 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.808 4.923 0.531 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.996 6.614 0.782 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.508 4.292 -0.493 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.355 2.917 -0.697 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -4.427 0.150 -0.887 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -4.291 -1.137 -1.475 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 2.113 -0.803 -1.739 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 3.048 0.440 -1.482 0.00 0.00 +0.028 C ATOM 23 C LIG 1 4.412 0.414 -2.207 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.564 -0.192 -1.408 0.00 0.00 +0.085 C ATOM 25 N LIG 1 5.674 0.406 -0.070 0.00 0.00 -0.302 NA ATOM 26 C LIG 1 4.437 0.190 0.687 0.00 0.00 +0.085 C ATOM 27 C LIG 1 3.241 0.843 -0.008 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 6.859 -0.135 0.627 0.00 0.00 +0.095 C BRANCH 28 29 ATOM 29 C LIG 1 7.276 0.660 1.864 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 C LIG 1 7.780 2.023 1.490 0.00 0.00 +0.306 C ATOM 31 O LIG 1 8.681 2.276 0.708 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 7.156 3.014 2.159 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 7.567 3.828 1.801 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 35 ATOM 34 C LIG 1 1.852 -3.380 -1.499 0.00 0.00 +0.007 C ATOM 35 C LIG 1 2.624 -2.119 -1.101 0.00 0.00 +0.036 C ENDBRANCH 21 35 BRANCH 21 36 ATOM 36 O LIG 1 2.117 -1.032 -3.162 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 1.334 -1.564 -3.383 0.00 0.00 +0.211 HD ENDBRANCH 21 36 ENDBRANCH 1 21 BRANCH 5 38 ATOM 38 C LIG 1 -4.339 -0.154 2.099 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -5.272 -1.320 1.881 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -6.526 -1.127 1.281 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -7.382 -2.209 1.064 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -6.989 -3.490 1.444 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -8.041 -4.824 1.170 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -5.747 -3.699 2.040 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -4.891 -2.617 2.256 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12