REMARK Name = BDB041632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.495 1.167 2.479 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.997 0.761 2.401 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.859 2.034 2.257 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.836 2.217 2.986 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.518 2.911 1.195 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.184 2.846 0.745 0.00 0.00 +0.135 A ATOM 7 N LIG 1 0.443 3.526 -0.295 0.00 0.00 -0.218 N ATOM 8 N LIG 1 1.788 3.547 -0.101 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 2.020 2.652 0.864 0.00 0.00 +0.066 A ATOM 10 C LIG 1 3.418 2.384 1.291 0.00 0.00 +0.068 C ATOM 11 C LIG 1 0.811 2.116 1.369 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.625 -1.831 1.288 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.728 -0.751 1.284 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.478 0.010 2.442 0.00 0.00 -0.036 A ATOM 15 C LIG 1 2.150 -0.347 3.621 0.00 0.00 +0.004 A ATOM 16 C LIG 1 3.050 -1.413 3.632 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.286 -2.151 2.471 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 3.644 -3.582 -0.180 0.00 0.00 +0.243 C ATOM 19 N LIG 1 2.777 -2.541 0.078 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.200 -2.223 -0.685 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.505 -4.019 0.575 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.534 -4.771 -2.108 0.00 0.00 +0.017 C ATOM 23 C LIG 1 3.463 -4.183 -1.548 0.00 0.00 +0.004 C ATOM 24 C LIG 1 2.113 -4.190 -2.197 0.00 0.00 +0.048 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 25 ATOM 25 C LIG 1 -0.087 4.043 -1.510 0.00 0.00 +0.067 A ATOM 26 C LIG 1 0.654 4.985 -2.239 0.00 0.00 +0.028 A ATOM 27 C LIG 1 0.155 5.491 -3.441 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.072 5.047 -3.931 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.795 4.084 -3.229 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.302 3.575 -2.025 0.00 0.00 +0.028 A ENDBRANCH 7 25 BRANCH 2 31 ATOM 31 N LIG 1 -1.347 -0.113 1.267 0.00 0.00 -0.299 N ATOM 32 H LIG 1 -1.500 0.332 0.373 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -1.671 -1.437 1.446 0.00 0.00 +0.245 C ATOM 34 O LIG 1 -1.708 -1.981 2.541 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.003 -2.212 0.217 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -2.819 -3.344 0.350 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -3.159 -4.121 -0.770 0.00 0.00 +0.056 A ATOM 38 C LIG 1 -2.666 -3.747 -2.029 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -1.839 -2.631 -2.164 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -1.505 -1.865 -1.045 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 -4.075 -5.312 -0.616 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -5.382 -4.944 -0.511 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.013 -6.176 -1.669 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.801 -6.056 0.491 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 2 31 BRANCH 5 45 ATOM 45 C LIG 1 -2.351 4.115 1.051 0.00 0.00 +0.112 C ATOM 46 C LIG 1 -3.761 3.829 0.547 0.00 0.00 +0.025 C ENDBRANCH 5 45 TORSDOF 8