REMARK Name = BDB047772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.412 -1.199 -0.600 0.00 0.00 +0.060 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.809 -0.322 0.586 0.00 0.00 +0.230 C BRANCH 2 3 ATOM 3 O LIG 1 -2.215 -0.425 0.826 0.00 0.00 -0.492 OA BRANCH 3 12 ATOM 4 C LIG 1 -4.422 0.353 0.651 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.320 1.226 0.024 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -4.984 2.150 -0.947 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -6.215 2.787 -1.265 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -7.223 2.283 -0.532 0.00 0.00 -0.073 NA ATOM 9 C LIG 1 -3.646 2.237 -1.358 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -2.707 1.377 -0.767 0.00 0.00 +0.047 A ATOM 11 O LIG 1 -6.657 1.305 0.266 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 -3.078 0.453 0.220 0.00 0.00 +0.127 A BRANCH 7 13 ATOM 13 C LIG 1 -6.433 3.882 -2.248 0.00 0.00 +0.438 C ATOM 14 F LIG 1 -7.700 3.931 -2.735 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.614 3.761 -3.331 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -6.170 5.104 -1.712 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 4 17 ATOM 17 C LIG 1 -4.863 -0.645 1.691 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -5.615 -3.011 2.122 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -5.161 -2.011 1.071 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 3 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.064 -1.048 -0.964 0.00 0.00 +0.108 C BRANCH 20 21 ATOM 21 N LIG 1 1.939 -1.397 0.167 0.00 0.00 -0.333 N ATOM 22 C LIG 1 2.084 -2.840 0.425 0.00 0.00 +0.129 C BRANCH 21 23 ATOM 23 C LIG 1 3.198 -0.765 0.206 0.00 0.00 +0.030 A ATOM 24 C LIG 1 3.904 -0.370 -0.938 0.00 0.00 +0.035 A ATOM 25 C LIG 1 5.173 0.246 -0.861 0.00 0.00 +0.060 A ATOM 26 C LIG 1 5.747 0.486 0.407 0.00 0.00 -0.025 A ATOM 27 C LIG 1 5.046 0.081 1.553 0.00 0.00 +0.006 A ATOM 28 C LIG 1 3.796 -0.532 1.449 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 C LIG 1 5.860 0.653 -2.145 0.00 0.00 +0.418 C ATOM 30 F LIG 1 5.855 2.006 -2.314 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.170 0.285 -2.193 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.287 0.139 -3.269 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 26 33 ATOM 33 C LIG 1 7.107 1.132 0.583 0.00 0.00 +0.156 C BRANCH 33 34 ATOM 34 C LIG 1 8.255 0.143 0.669 0.00 0.00 +0.309 C ATOM 35 O LIG 1 8.148 -1.072 0.719 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 9.464 0.756 0.711 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 9.429 1.729 0.651 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13