REMARK Name = BDB025797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.775 -0.248 -0.667 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.014 0.760 -0.026 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.380 0.647 0.057 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.061 -0.462 -0.482 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.282 -1.444 -1.112 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.865 -2.535 -1.634 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.105 -1.348 -1.207 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -6.050 -1.464 1.467 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.361 -0.981 0.186 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.721 -1.723 -1.054 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.099 -3.121 -0.864 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.653 -1.626 -2.078 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.827 -0.322 -2.021 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.183 -0.119 -0.699 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.825 -0.873 0.413 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.524 -0.576 -0.385 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.330 -1.034 -1.407 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.677 -1.144 -1.340 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.280 -0.782 -0.197 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.589 -0.328 0.859 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.244 -0.235 0.743 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.651 -0.910 -0.098 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.385 -1.151 -1.343 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.891 -1.215 -1.047 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.416 -0.009 -0.468 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.446 0.727 0.295 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.360 -0.152 0.937 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.750 1.855 0.476 0.00 0.00 -0.279 N ATOM 29 H LIG 1 -2.741 1.786 0.253 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.305 2.931 1.220 0.00 0.00 +0.270 C ATOM 31 O LIG 1 -0.140 3.065 1.590 0.00 0.00 -0.268 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.348 3.924 1.580 0.00 0.00 +0.165 A ATOM 33 C LIG 1 -3.695 4.062 1.131 0.00 0.00 +0.090 A ATOM 34 CL LIG 1 -4.547 3.115 0.010 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -4.203 5.155 1.789 0.00 0.00 +0.125 A ATOM 36 N LIG 1 -3.193 5.620 2.568 0.00 0.00 -0.283 N ATOM 37 H LIG 1 -3.196 6.421 3.193 0.00 0.00 +0.188 HD ATOM 38 N LIG 1 -2.068 4.903 2.471 0.00 0.00 -0.168 NA ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 5