REMARK Name = BDB017953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.538 0.699 0.226 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.625 -0.225 -0.311 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.268 0.044 -0.211 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.856 -0.760 -0.678 0.00 0.00 +0.250 C ATOM 5 N LIG 1 2.024 -0.124 -0.281 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.752 1.204 0.297 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.731 -1.788 -1.315 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.243 1.194 0.366 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.636 2.120 0.882 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.195 3.250 1.447 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.012 1.883 0.807 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.220 2.401 -0.550 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.570 3.620 0.063 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.966 4.727 -0.695 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.004 4.637 -2.082 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.489 5.997 -3.015 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.637 3.455 -2.717 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.237 2.350 -1.959 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 2.163 1.239 1.667 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 3.541 1.076 1.942 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.062 0.494 0.135 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 -4.531 -1.006 0.210 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -3.975 -1.753 1.452 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -4.832 -2.965 1.788 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -6.158 -2.606 2.164 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -6.660 -1.419 1.551 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -6.072 -1.177 0.167 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -4.266 0.599 -2.467 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.576 1.248 -1.125 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.679 1.167 1.249 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.156 0.976 2.046 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 3.311 -0.518 -0.843 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 3.973 -1.737 -0.214 0.00 0.00 -0.016 A ATOM 34 C LIG 1 5.312 -2.059 -0.536 0.00 0.00 +0.065 A ATOM 35 C LIG 1 5.928 -3.209 -0.017 0.00 0.00 +0.035 A ATOM 36 C LIG 1 5.222 -4.034 0.851 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 5.978 -5.436 1.499 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 3.911 -3.730 1.198 0.00 0.00 +0.020 A ATOM 39 C LIG 1 3.290 -2.596 0.664 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 6.097 -1.198 -1.454 0.00 0.00 +0.337 C ATOM 41 O LIG 1 5.668 -0.776 -2.511 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 7.309 -0.878 -0.955 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 7.492 -1.193 -0.050 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10