REMARK Name = BDB047674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.714 0.789 -1.248 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.923 1.084 -0.550 0.00 0.00 -0.492 OA BRANCH 2 11 ATOM 3 C LIG 1 -4.201 0.774 -0.086 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -5.351 -0.004 -0.280 0.00 0.00 +0.174 A ATOM 5 C LIG 1 -5.419 -1.143 -1.059 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -6.771 -1.569 -0.941 0.00 0.00 +0.193 A ATOM 7 N LIG 1 -7.467 -0.745 -0.138 0.00 0.00 -0.073 NA ATOM 8 C LIG 1 -4.259 -1.577 -1.717 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -3.079 -0.834 -1.554 0.00 0.00 +0.047 A ATOM 10 O LIG 1 -6.575 0.231 0.267 0.00 0.00 -0.354 OA ATOM 11 C LIG 1 -3.042 0.319 -0.757 0.00 0.00 +0.127 A BRANCH 6 12 ATOM 12 C LIG 1 -7.397 -2.762 -1.569 0.00 0.00 +0.438 C ATOM 13 F LIG 1 -6.831 -3.061 -2.772 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -8.728 -2.615 -1.804 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -7.255 -3.874 -0.798 0.00 0.00 -0.164 F ENDBRANCH 6 12 BRANCH 3 16 ATOM 16 C LIG 1 -4.199 2.003 0.787 0.00 0.00 +0.042 C BRANCH 16 18 ATOM 17 C LIG 1 -4.409 0.838 3.048 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.590 1.779 2.175 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 3 16 ENDBRANCH 2 11 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 0.134 -0.244 -0.506 0.00 0.00 +0.044 C BRANCH 19 20 ATOM 20 C LIG 1 0.357 0.058 0.981 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 0.943 1.441 1.276 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 2.107 1.730 0.499 0.00 0.00 -0.491 OA BRANCH 22 23 ATOM 23 C LIG 1 3.245 1.026 0.802 0.00 0.00 +0.130 A ATOM 24 C LIG 1 4.076 0.627 -0.272 0.00 0.00 +0.041 A ATOM 25 C LIG 1 3.997 0.788 -1.685 0.00 0.00 +0.031 A ATOM 26 C LIG 1 5.093 0.175 -2.245 0.00 0.00 +0.087 A ATOM 27 N LIG 1 5.846 -0.348 -1.226 0.00 0.00 -0.336 N ATOM 28 C LIG 1 5.248 -0.089 -0.007 0.00 0.00 +0.053 A ATOM 29 C LIG 1 5.639 -0.414 1.300 0.00 0.00 +0.026 A ATOM 30 C LIG 1 4.823 0.013 2.350 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.649 0.726 2.109 0.00 0.00 +0.046 A BRANCH 27 32 ATOM 32 C LIG 1 7.075 -1.097 -1.417 0.00 0.00 +0.242 C BRANCH 32 33 ATOM 33 C LIG 1 8.290 -0.304 -1.030 0.00 0.00 +0.325 C ATOM 34 O LIG 1 8.983 -0.487 -0.042 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 8.600 0.672 -1.908 0.00 0.00 -0.479 OA ATOM 36 H LIG 1 9.373 1.125 -1.510 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13