REMARK Name = BDB007454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 -1.558 0.261 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.592 -0.116 0.462 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.579 0.062 1.603 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.737 0.680 1.126 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.818 0.978 1.928 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -4.721 0.617 3.267 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.586 -0.030 3.772 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -5.743 0.880 4.091 0.00 0.00 -0.205 F ATOM 9 N LIG 1 -3.637 0.887 -0.237 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.357 1.272 -0.832 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.505 -0.323 2.934 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.441 0.398 -0.739 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.124 0.416 -1.916 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.289 0.733 0.484 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.761 -0.163 -0.221 0.00 0.00 +0.149 C ATOM 16 N LIG 1 0.097 -1.436 -0.594 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.190 -1.343 -1.581 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.171 1.239 1.848 0.00 0.00 -0.039 A ATOM 19 C LIG 1 -0.120 2.569 2.210 0.00 0.00 +0.027 A ATOM 20 C LIG 1 0.266 3.072 3.455 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 -0.105 4.702 3.860 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.945 2.253 4.350 0.00 0.00 +0.142 A ATOM 23 F LIG 1 1.328 2.714 5.550 0.00 0.00 -0.204 F ATOM 24 C LIG 1 1.238 0.935 4.017 0.00 0.00 +0.040 A ATOM 25 C LIG 1 0.850 0.428 2.774 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.344 0.524 -1.474 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.107 1.644 -1.195 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.342 1.856 -0.233 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.157 0.112 -2.615 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.761 2.392 -2.250 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.084 1.750 -2.660 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 4.769 2.479 -3.816 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 5.930 1.739 -4.230 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.434 1.492 -3.435 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.232 3.897 -3.463 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.911 4.469 -4.580 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.383 3.728 -5.012 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.144 -2.538 -0.307 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -0.567 -4.444 -1.015 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.829 -4.061 -0.227 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -1.669 -4.517 1.234 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.026 -4.820 -0.840 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10