REMARK Name = BDB022713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.214 2.677 -1.488 0.00 0.00 +0.139 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 2.171 0.824 1.222 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.828 1.590 2.343 0.00 0.00 +0.145 A ATOM 4 F LIG 1 2.332 1.261 3.544 0.00 0.00 -0.204 F ATOM 5 C LIG 1 0.985 2.690 2.247 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.469 3.050 1.005 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.792 2.302 -0.141 0.00 0.00 -0.028 A ATOM 8 C LIG 1 1.648 1.189 -0.020 0.00 0.00 +0.031 A BRANCH 2 10 ATOM 9 C LIG 1 3.533 -1.168 0.511 0.00 0.00 +0.222 C ATOM 10 N LIG 1 3.050 -0.258 1.440 0.00 0.00 -0.283 N ATOM 11 H LIG 1 3.318 -0.380 2.412 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 3.172 -1.249 -0.658 0.00 0.00 -0.275 OA BRANCH 9 16 ATOM 13 C LIG 1 7.379 0.279 0.482 0.00 0.00 +0.239 C ATOM 14 N LIG 1 6.669 -0.916 0.493 0.00 0.00 -0.297 N ATOM 15 C LIG 1 5.809 -1.354 1.595 0.00 0.00 +0.120 C ATOM 16 C LIG 1 4.576 -2.120 1.106 0.00 0.00 +0.093 C ATOM 17 C LIG 1 4.981 -3.238 0.135 0.00 0.00 +0.016 C ATOM 18 C LIG 1 5.935 -2.762 -0.959 0.00 0.00 +0.020 C ATOM 19 C LIG 1 7.120 -1.986 -0.391 0.00 0.00 +0.108 C ATOM 20 O LIG 1 8.407 0.458 -0.168 0.00 0.00 -0.271 OA BRANCH 13 22 ATOM 21 C LIG 1 7.594 2.369 1.755 0.00 0.00 +0.013 C ATOM 22 C LIG 1 6.807 1.392 1.283 0.00 0.00 +0.060 C ENDBRANCH 13 22 ENDBRANCH 9 16 ENDBRANCH 2 10 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 N LIG 1 -1.225 2.483 -1.506 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -1.718 3.195 -0.981 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.850 1.257 -1.364 0.00 0.00 +0.223 A ATOM 26 N LIG 1 -1.343 0.057 -1.897 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -2.007 -1.127 -1.701 0.00 0.00 +0.168 A ATOM 28 C LIG 1 -1.242 -2.099 -2.316 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -0.150 -1.378 -2.864 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -3.173 -1.149 -1.009 0.00 0.00 -0.175 NA ATOM 31 C LIG 1 -3.595 -0.008 -0.556 0.00 0.00 +0.323 A ATOM 32 N LIG 1 -0.225 -0.063 -2.640 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -2.978 1.214 -0.705 0.00 0.00 -0.161 NA BRANCH 28 34 ATOM 34 C LIG 1 -1.520 -3.571 -2.383 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -0.405 -4.388 -1.732 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -1.758 -4.034 -3.821 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 O LIG 1 -4.756 0.005 0.143 0.00 0.00 -0.459 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.264 1.231 0.713 0.00 0.00 +0.179 C ATOM 39 C LIG 1 -6.178 0.850 1.877 0.00 0.00 +0.060 C ATOM 40 C LIG 1 -6.871 2.084 2.450 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -7.602 2.874 1.452 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -8.845 2.227 1.042 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -6.753 3.216 0.304 0.00 0.00 +0.087 C ATOM 44 C LIG 1 -6.050 2.018 -0.335 0.00 0.00 +0.060 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9