REMARK Name = BDB047207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.911 -0.756 0.168 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.410 -0.353 0.557 0.00 0.00 +0.204 C ATOM 3 C LIG 1 0.043 -1.472 1.558 0.00 0.00 +0.061 C ATOM 4 C LIG 1 0.025 -2.890 0.976 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.050 -3.097 -0.085 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.189 -2.228 0.173 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.389 -2.853 0.532 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.585 -4.063 0.452 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.679 -0.373 -0.568 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.980 0.085 -0.325 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.887 0.079 -1.476 0.00 0.00 +0.111 C ATOM 12 C LIG 1 4.275 0.619 -1.165 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.795 0.003 0.132 0.00 0.00 +0.177 C ATOM 14 C LIG 1 3.839 0.293 1.300 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.463 0.792 0.862 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.427 -0.860 -1.674 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 6.068 0.565 0.474 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.194 0.014 -0.050 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.402 0.546 0.359 0.00 0.00 +0.159 A ATOM 20 N LIG 1 9.611 0.118 -0.067 0.00 0.00 -0.240 NA ATOM 21 C LIG 1 9.586 -0.892 -0.946 0.00 0.00 +0.221 A ATOM 22 N LIG 1 8.485 -1.492 -1.423 0.00 0.00 -0.240 NA ATOM 23 C LIG 1 7.307 -1.018 -0.957 0.00 0.00 +0.159 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -4.505 -2.074 1.089 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.763 -2.040 0.478 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -6.792 -1.334 1.123 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.529 -0.717 2.335 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -5.332 -0.772 2.954 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -4.355 -1.472 2.331 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -6.040 -2.770 -0.806 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -5.025 -2.709 -1.706 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.122 -2.251 -1.462 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.332 -4.084 -0.621 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.702 0.022 -0.922 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -2.413 -1.265 -3.126 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -2.269 0.051 -2.386 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -0.458 0.827 1.383 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.724 2.071 0.902 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.246 2.950 1.856 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -1.555 4.271 1.524 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -1.331 4.745 0.226 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.797 3.864 -0.725 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.487 2.540 -0.386 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -1.687 6.166 -0.140 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.332 7.062 0.822 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.024 6.330 -0.331 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.088 6.594 -1.286 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10