REMARK Name = BDB038334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.779 -2.538 0.187 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.463 -2.342 0.397 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -2.026 -1.096 0.692 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.904 -0.031 0.835 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.272 -0.234 0.639 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.707 -1.518 0.313 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.635 -0.935 0.833 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.071 0.254 0.946 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.308 1.411 0.933 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.488 -0.113 1.057 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.584 0.716 1.214 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.850 0.120 1.300 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.962 -1.290 1.230 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.837 -2.121 1.062 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.595 -1.499 0.977 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.234 -2.098 0.799 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.965 -3.619 0.979 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.247 -4.067 1.061 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.281 -4.248 1.974 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.466 -4.113 -0.187 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.089 0.977 1.487 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.113 0.743 0.457 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.382 1.437 0.782 0.00 0.00 +0.116 C ATOM 24 C LIG 1 7.565 2.771 0.025 0.00 0.00 +0.129 C ATOM 25 C LIG 1 8.880 3.443 0.397 0.00 0.00 +0.039 C ATOM 26 O LIG 1 7.560 2.601 -1.402 0.00 0.00 -0.374 OA ATOM 27 C LIG 1 6.800 1.465 -1.837 0.00 0.00 +0.175 C ATOM 28 C LIG 1 5.637 1.138 -0.891 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.223 0.881 0.730 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.695 1.557 -0.418 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -6.621 2.603 -0.284 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.067 2.997 0.977 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.593 2.349 2.115 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.683 1.298 1.994 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -5.240 1.191 -1.758 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.084 1.630 -2.354 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -3.101 2.548 -1.838 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -4.036 1.033 -3.579 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -5.093 0.271 -3.742 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -5.857 0.378 -2.599 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.145 -3.843 -0.151 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.260 -4.346 -0.213 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.035 -5.408 -1.788 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.921 -3.946 -1.386 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8