REMARK Name = BDB023637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.366 -0.731 0.574 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.485 0.144 1.244 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.129 0.067 0.972 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.974 0.846 1.546 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.138 0.385 0.966 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.899 -0.658 -0.023 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.836 1.705 2.393 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.406 -0.831 0.059 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.434 -1.690 -0.608 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.048 -2.573 -1.489 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.810 -1.644 -0.358 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.335 -0.233 -1.438 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.705 0.841 -2.103 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.115 1.247 -3.377 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.166 0.588 -4.006 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.688 1.103 -5.561 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.803 -0.477 -3.378 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.391 -0.884 -2.105 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.620 -1.953 0.465 0.00 0.00 +0.050 C ATOM 20 C LIG 1 3.879 -0.658 0.846 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 4.532 0.613 0.193 0.00 0.00 +0.148 C ATOM 22 C LIG 1 6.030 0.752 0.481 0.00 0.00 +0.072 C ATOM 23 C LIG 1 6.561 2.077 -0.063 0.00 0.00 +0.163 C ATOM 24 O LIG 1 5.887 2.533 -1.234 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 5.384 1.481 -2.041 0.00 0.00 +0.163 C ATOM 26 C LIG 1 4.266 0.739 -1.317 0.00 0.00 +0.072 C ATOM 27 F LIG 1 3.942 1.700 0.808 0.00 0.00 -0.238 F ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 O LIG 1 4.037 -0.575 2.278 0.00 0.00 -0.381 OA ATOM 29 H LIG 1 3.958 0.368 2.515 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 1 20 BRANCH 6 30 ATOM 30 O LIG 1 -2.611 -1.842 0.359 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.259 -2.512 1.560 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -2.701 -3.970 1.490 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -2.899 -4.415 2.840 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -2.937 -3.257 3.686 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -3.032 -2.052 2.776 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.444 0.987 1.209 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.857 2.048 0.207 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -3.034 3.103 0.011 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -3.417 4.005 -0.920 0.00 0.00 +0.134 A ATOM 40 C LIG 1 -4.571 3.893 -1.659 0.00 0.00 +0.077 A ATOM 41 CL LIG 1 -5.011 5.043 -2.844 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 -5.346 2.793 -1.379 0.00 0.00 +0.134 A ATOM 43 N LIG 1 -5.022 1.863 -0.452 0.00 0.00 -0.237 NA ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 8