REMARK Name = BDB061683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.907 0.335 0.057 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.944 -0.890 -0.857 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -2.844 -1.039 -1.688 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.009 -1.870 -0.707 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.111 -2.635 -1.374 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.179 -2.190 0.466 0.00 0.00 +0.169 C ATOM 7 C LIG 1 1.115 -1.362 0.598 0.00 0.00 +0.101 C ATOM 8 S LIG 1 1.958 -0.993 -0.982 0.00 0.00 -0.154 S ATOM 9 C LIG 1 2.378 0.754 -0.682 0.00 0.00 +0.105 C ATOM 10 C LIG 1 2.527 1.524 -1.977 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.397 1.863 -2.766 0.00 0.00 +0.064 A ATOM 12 C LIG 1 1.557 2.550 -3.982 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.818 2.927 -4.423 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.936 2.603 -3.662 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.010 1.498 -2.444 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.798 1.111 -3.291 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.301 1.765 -1.147 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 3.817 1.897 -2.448 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.685 1.613 -0.765 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 5.056 1.561 -1.731 0.00 0.00 -0.012 A ATOM 21 C LIG 1 5.710 2.519 -0.942 0.00 0.00 +0.048 A ATOM 22 C LIG 1 6.890 2.195 -0.271 0.00 0.00 +0.141 A ATOM 23 F LIG 1 7.466 3.137 0.489 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.437 0.920 -0.368 0.00 0.00 +0.129 A ATOM 25 C LIG 1 6.801 -0.030 -1.159 0.00 0.00 +0.141 A ATOM 26 F LIG 1 7.318 -1.257 -1.317 0.00 0.00 -0.205 F ATOM 27 C LIG 1 5.621 0.281 -1.837 0.00 0.00 +0.048 A BRANCH 24 28 ATOM 28 C LIG 1 8.683 0.617 0.337 0.00 0.00 +0.342 C ATOM 29 O LIG 1 9.664 1.330 0.405 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 8.616 -0.564 0.975 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 9.492 -0.659 1.405 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 18 20 BRANCH 6 32 ATOM 32 C LIG 1 0.144 -3.705 0.424 0.00 0.00 +0.236 C ATOM 33 N LIG 1 0.652 -4.313 1.572 0.00 0.00 -0.306 N ATOM 34 C LIG 1 0.495 -3.779 2.918 0.00 0.00 +0.131 C ATOM 35 C LIG 1 0.939 -5.739 1.496 0.00 0.00 +0.131 C ATOM 36 O LIG 1 -0.043 -4.343 -0.618 0.00 0.00 -0.274 OA ENDBRANCH 6 32 BRANCH 1 38 ATOM 37 C LIG 1 -3.379 0.945 1.958 0.00 0.00 +0.234 C ATOM 38 N LIG 1 -3.201 0.354 0.729 0.00 0.00 -0.300 N ATOM 39 H LIG 1 -4.023 0.240 0.141 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -2.433 1.225 2.692 0.00 0.00 -0.274 OA BRANCH 37 44 ATOM 41 C LIG 1 -6.978 2.129 -0.579 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -5.891 2.153 0.463 0.00 0.00 +0.213 C ATOM 43 N LIG 1 -5.808 1.063 1.302 0.00 0.00 -0.290 N ATOM 44 C LIG 1 -4.845 1.049 2.416 0.00 0.00 +0.162 C ATOM 45 C LIG 1 -5.224 -0.200 3.216 0.00 0.00 +0.033 C ATOM 46 C LIG 1 -6.703 -0.390 2.912 0.00 0.00 +0.021 C ATOM 47 C LIG 1 -6.811 0.021 1.453 0.00 0.00 +0.108 C ATOM 48 O LIG 1 -5.101 3.093 0.539 0.00 0.00 -0.276 OA ENDBRANCH 37 44 ENDBRANCH 1 38 TORSDOF 6