REMARK Name = BDB019338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.187 2.426 2.793 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.165 2.119 2.290 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.380 1.013 1.492 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.449 0.217 1.313 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.174 2.860 3.038 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.477 3.185 4.356 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.035 3.432 3.932 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.534 2.042 0.790 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -1.055 1.139 0.804 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.059 3.002 1.655 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.279 4.202 1.510 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.182 2.402 -0.447 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -4.100 -1.107 -2.096 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -2.770 -0.808 -2.416 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -2.155 0.334 -1.896 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -2.861 1.201 -1.050 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.189 0.897 -0.724 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.805 -0.246 -1.245 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -5.115 -3.700 -0.473 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -5.188 -3.446 -1.937 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.736 -2.318 -2.609 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -5.037 -2.489 -4.291 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -5.713 -4.032 -4.000 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -5.744 -4.428 -2.747 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.546 2.071 5.247 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.241 1.278 4.770 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.791 0.769 0.876 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.769 -0.471 0.082 0.00 0.00 -0.281 N ATOM 29 C LIG 1 2.031 -0.673 -1.080 0.00 0.00 +0.251 C ATOM 30 O LIG 1 1.377 0.132 -1.712 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 2.153 -2.093 -1.418 0.00 0.00 +0.077 A ATOM 32 C LIG 1 2.917 -2.712 -0.428 0.00 0.00 -0.015 A ATOM 33 C LIG 1 3.195 -4.068 -0.501 0.00 0.00 +0.006 A ATOM 34 C LIG 1 2.687 -4.792 -1.589 0.00 0.00 +0.003 A ATOM 35 C LIG 1 1.907 -4.159 -2.574 0.00 0.00 +0.039 A ATOM 36 C LIG 1 1.635 -2.794 -2.485 0.00 0.00 +0.136 A ATOM 37 F LIG 1 0.891 -2.203 -3.428 0.00 0.00 -0.205 F ATOM 38 C LIG 1 3.299 -1.716 0.614 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.455 1.977 0.160 0.00 0.00 +0.012 C ATOM 40 C LIG 1 4.836 1.614 -0.400 0.00 0.00 +0.009 C ATOM 41 C LIG 1 2.618 2.666 -0.917 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8