REMARK Name = BDB037816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 1.096 1.482 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.211 0.410 0.816 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.248 0.866 -0.160 0.00 0.00 +0.057 C ATOM 4 C LIG 1 -2.545 0.158 0.294 0.00 0.00 +0.167 C ATOM 5 C LIG 1 -2.362 -1.377 0.454 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.174 -1.842 1.062 0.00 0.00 -0.255 N ATOM 7 O LIG 1 -3.300 -2.129 0.155 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.163 -0.890 1.280 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.051 -0.973 1.960 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.472 0.274 2.323 0.00 0.00 -0.168 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 1.941 -2.059 2.161 0.00 0.00 +0.067 A ATOM 12 C LIG 1 2.027 -3.091 1.222 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.943 -4.129 1.408 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.786 -4.128 2.519 0.00 0.00 +0.000 A ATOM 15 C LIG 1 3.731 -3.080 3.437 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.820 -2.038 3.253 0.00 0.00 +0.028 A ENDBRANCH 9 11 BRANCH 4 17 ATOM 17 N LIG 1 -3.743 0.439 -0.497 0.00 0.00 -0.299 N ATOM 18 H LIG 1 -4.283 -0.380 -0.759 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -4.364 1.664 -0.433 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.903 2.614 0.190 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 -5.668 1.788 -1.141 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -6.562 2.782 -0.719 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -7.805 2.946 -1.351 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -8.132 2.110 -2.430 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -7.238 1.129 -2.864 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.007 0.969 -2.225 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 -8.752 4.026 -0.888 0.00 0.00 +0.417 C ATOM 28 F LIG 1 -8.350 5.269 -1.272 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -10.018 3.878 -1.370 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -8.875 4.072 0.468 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 4 17 BRANCH 3 31 ATOM 31 C LIG 1 -0.771 0.632 -1.588 0.00 0.00 -0.001 C ATOM 32 C LIG 1 -1.563 1.106 -2.783 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -1.361 -0.367 -2.557 0.00 0.00 +0.004 C ENDBRANCH 3 31 BRANCH 6 34 ATOM 34 C LIG 1 -1.218 -3.192 1.624 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -1.199 -4.297 0.574 0.00 0.00 +0.025 C ENDBRANCH 6 34 BRANCH 1 36 ATOM 36 C LIG 1 1.253 2.525 1.340 0.00 0.00 +0.162 C BRANCH 36 38 ATOM 37 C LIG 1 3.181 2.285 -0.131 0.00 0.00 +0.241 C ATOM 38 N LIG 1 2.688 2.519 1.131 0.00 0.00 -0.306 N ATOM 39 H LIG 1 3.203 2.098 1.894 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 2.536 2.417 -1.164 0.00 0.00 -0.271 OA BRANCH 37 42 ATOM 41 C LIG 1 5.500 2.318 0.592 0.00 0.00 +0.019 C ATOM 42 C LIG 1 4.560 1.698 -0.144 0.00 0.00 +0.021 C BRANCH 42 43 ATOM 43 C LIG 1 4.636 0.460 -1.018 0.00 0.00 +0.124 C BRANCH 43 44 ATOM 44 N LIG 1 5.728 -0.514 -1.004 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 6.165 -0.944 0.328 0.00 0.00 +0.086 C ATOM 46 C LIG 1 7.619 -0.843 -0.178 0.00 0.00 +0.031 C ATOM 47 C LIG 1 7.052 0.023 -1.322 0.00 0.00 +0.086 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 11