REMARK Name = BDB031477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.676 -0.905 0.401 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -2.360 0.173 -0.442 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.030 0.381 -0.781 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.465 1.461 -1.587 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.902 1.303 -1.559 0.00 0.00 -0.256 N ATOM 6 C LIG 1 1.335 0.077 -0.874 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.135 2.300 -2.156 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.013 -0.422 -0.338 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.283 -1.468 0.508 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.686 -2.256 0.985 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.610 -1.714 0.873 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.386 0.392 0.204 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.753 0.117 0.006 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.708 0.451 0.973 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.314 1.080 2.148 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 5.491 1.512 3.325 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.973 1.376 2.368 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.019 1.039 1.403 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -5.190 -0.617 -0.069 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -4.110 -1.203 0.857 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 -4.309 -0.810 2.357 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -4.035 0.679 2.647 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -4.654 1.081 3.978 0.00 0.00 +0.160 C ATOM 24 O LIG 1 -6.075 0.960 3.984 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -6.609 -0.038 3.117 0.00 0.00 +0.160 C ATOM 26 C LIG 1 -5.680 -1.231 2.938 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 -4.276 -2.631 0.770 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 -4.031 -2.896 -0.134 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 1.831 -0.740 -1.941 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 2.003 -2.131 -1.678 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 2.790 -2.802 -2.796 0.00 0.00 +0.070 C ATOM 32 C LIG 1 2.530 -2.372 -4.237 0.00 0.00 +0.019 C ATOM 33 C LIG 1 3.816 -1.981 -3.573 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 3.148 -4.228 -2.525 0.00 0.00 +0.219 C ATOM 35 O LIG 1 4.103 -4.521 -1.821 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 2.329 -5.159 -3.086 0.00 0.00 -0.329 N ATOM 37 H LIG 1 1.572 -4.916 -3.708 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 2.564 -6.134 -2.955 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 1.809 2.202 -2.252 0.00 0.00 +0.166 C BRANCH 39 40 ATOM 40 C LIG 1 2.485 3.208 -1.339 0.00 0.00 +0.059 A ATOM 41 N LIG 1 1.717 3.857 -0.423 0.00 0.00 -0.257 NA ATOM 42 C LIG 1 2.334 4.743 0.395 0.00 0.00 +0.131 A ATOM 43 C LIG 1 3.689 5.022 0.346 0.00 0.00 +0.059 A ATOM 44 CL LIG 1 4.399 6.148 1.428 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 4.461 4.369 -0.605 0.00 0.00 +0.023 A ATOM 46 C LIG 1 3.853 3.455 -1.465 0.00 0.00 +0.026 A ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10