REMARK Name = BDB017796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.761 1.411 -0.364 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.041 1.468 -1.086 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.480 0.525 0.652 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.329 0.064 1.412 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.093 1.854 -0.798 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -2.742 0.910 -1.855 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -2.631 -0.595 -1.563 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -3.431 -1.437 -2.561 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.562 -0.791 -3.938 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.354 0.068 -4.268 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.169 1.209 -3.262 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -3.054 2.275 0.345 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -5.015 1.119 1.325 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -3.681 1.167 1.025 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -3.056 0.415 1.318 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.810 2.017 1.073 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -4.740 -0.779 2.876 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.474 -0.166 1.929 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -6.839 -0.643 1.496 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -6.831 -1.236 0.150 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -7.019 -0.191 -0.899 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -8.010 -1.140 -1.613 0.00 0.00 +0.274 C ATOM 23 F LIG 1 -7.488 -1.946 -2.568 0.00 0.00 -0.203 F ATOM 24 F LIG 1 -9.117 -0.564 -2.145 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -8.175 -1.762 -0.204 0.00 0.00 +0.161 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 26 ATOM 26 C LIG 1 1.009 0.147 0.804 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 1.474 -0.713 -0.293 0.00 0.00 -0.304 N ATOM 28 H LIG 1 2.060 -1.485 0.007 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 1.677 -0.272 -1.582 0.00 0.00 +0.213 C ATOM 30 O LIG 1 1.332 0.840 -1.970 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 2.344 -1.315 -2.460 0.00 0.00 +0.092 C ATOM 32 C LIG 1 2.490 -0.868 -3.904 0.00 0.00 +0.013 C ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 1.869 1.390 1.064 0.00 0.00 +0.094 C BRANCH 33 34 ATOM 34 C LIG 1 3.274 1.046 1.472 0.00 0.00 +0.082 A ATOM 35 S LIG 1 4.388 2.317 1.785 0.00 0.00 -0.072 S ATOM 36 C LIG 1 5.610 1.164 2.147 0.00 0.00 +0.039 A ATOM 37 C LIG 1 5.082 -0.118 1.999 0.00 0.00 +0.078 A ATOM 38 C LIG 1 5.917 -1.224 2.248 0.00 0.00 +0.029 A ATOM 39 C LIG 1 7.243 -1.022 2.643 0.00 0.00 +0.006 A ATOM 40 C LIG 1 7.768 0.271 2.789 0.00 0.00 -0.044 A ATOM 41 C LIG 1 6.944 1.382 2.536 0.00 0.00 +0.021 A ATOM 42 N LIG 1 3.752 -0.173 1.609 0.00 0.00 -0.244 NA BRANCH 40 43 ATOM 43 C LIG 1 9.209 0.500 3.220 0.00 0.00 +0.013 C ATOM 44 C LIG 1 10.201 -0.125 2.233 0.00 0.00 +0.012 C ATOM 45 C LIG 1 9.456 -0.015 4.643 0.00 0.00 +0.012 C ENDBRANCH 40 43 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 3 26 TORSDOF 13