REMARK Name = BDB055916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.875 0.910 -0.666 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.852 -0.512 -0.067 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.526 -0.644 1.280 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.537 -1.602 1.197 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.327 -1.948 2.272 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.077 -1.292 3.477 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.066 -0.320 3.582 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.027 -1.676 4.861 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.608 -2.108 -0.091 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.266 -2.802 -0.415 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.280 0.013 2.474 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.668 -1.516 -0.924 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.527 -1.758 -2.112 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.342 -0.819 -0.049 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.203 -0.055 -1.277 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.877 0.849 -1.754 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.314 0.416 -2.573 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.076 -2.274 0.080 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.432 -2.777 1.343 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.408 -1.954 2.404 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.819 -4.107 1.515 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.259 -4.699 3.071 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.853 -4.967 0.422 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.498 -4.492 -0.840 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.113 -3.158 -1.009 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.450 0.746 -0.845 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.621 0.007 -0.926 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.547 -0.986 -1.103 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.411 1.891 -0.406 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.877 0.506 -0.380 0.00 0.00 +0.073 C ATOM 31 C LIG 1 5.066 -0.173 -1.082 0.00 0.00 +0.025 C ATOM 32 C LIG 1 6.309 -0.318 -0.195 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.424 0.806 0.828 0.00 0.00 +0.115 C ATOM 34 C LIG 1 5.210 0.853 1.762 0.00 0.00 +0.033 C ATOM 35 C LIG 1 3.930 0.289 1.136 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 6.519 2.051 0.141 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.341 2.043 -0.378 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.259 1.399 -1.147 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.873 3.152 -1.916 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.413 2.914 -1.473 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.489 3.369 -2.612 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.143 3.778 -0.229 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6