REMARK Name = BDB030773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.755 1.595 1.700 0.00 0.00 -0.264 OA ATOM 2 C LIG 1 -3.850 0.995 1.117 0.00 0.00 +0.295 A ATOM 3 N LIG 1 -2.697 1.625 0.653 0.00 0.00 -0.305 N ATOM 4 C LIG 1 -1.682 0.901 -0.051 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -1.835 -0.478 -0.263 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.830 -1.188 -0.955 0.00 0.00 +0.035 A ATOM 7 C LIG 1 0.336 -0.571 -1.425 0.00 0.00 +0.033 A ATOM 8 C LIG 1 0.455 0.802 -1.232 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -3.037 -1.177 0.235 0.00 0.00 +0.084 A ATOM 10 N LIG 1 -3.107 -2.562 0.028 0.00 0.00 -0.337 N ATOM 11 H LIG 1 -3.161 -3.004 0.950 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -4.207 -3.119 -0.775 0.00 0.00 +0.077 C ATOM 13 C LIG 1 -5.536 -3.058 -0.011 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -5.945 -1.630 0.341 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -5.128 -1.092 1.384 0.00 0.00 -0.485 OA ATOM 16 C LIG 1 -0.530 1.527 -0.550 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.988 -0.476 0.879 0.00 0.00 +0.207 A ENDROOT BRANCH 12 18 ATOM 18 C LIG 1 -3.765 -4.503 -1.189 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -3.705 -5.658 -0.216 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -4.691 -5.686 -1.352 0.00 0.00 +0.005 C ENDBRANCH 12 18 BRANCH 7 21 ATOM 21 N LIG 1 1.277 -1.337 -2.139 0.00 0.00 -0.298 N ATOM 22 H LIG 1 1.081 -2.333 -2.108 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 2.666 -1.115 -2.331 0.00 0.00 +0.147 A ATOM 24 C LIG 1 3.366 -1.938 -3.203 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 2.649 -3.259 -4.037 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 4.700 -1.655 -3.360 0.00 0.00 +0.137 A ATOM 27 N LIG 1 5.331 -0.650 -2.723 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 4.594 0.111 -1.901 0.00 0.00 +0.220 A ATOM 29 N LIG 1 3.284 -0.097 -1.695 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 5.200 1.161 -1.252 0.00 0.00 -0.289 N ATOM 31 C LIG 1 4.627 1.647 0.009 0.00 0.00 +0.102 C ATOM 32 C LIG 1 4.850 0.580 1.115 0.00 0.00 +0.182 C ATOM 33 O LIG 1 6.252 0.303 1.323 0.00 0.00 -0.376 OA ATOM 34 C LIG 1 6.931 0.025 0.079 0.00 0.00 +0.182 C ATOM 35 C LIG 1 5.529 2.871 0.268 0.00 0.00 +0.027 C ATOM 36 C LIG 1 6.870 2.513 -0.401 0.00 0.00 +0.027 C ATOM 37 C LIG 1 6.644 1.109 -0.996 0.00 0.00 +0.102 C ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 7 21 BRANCH 3 38 ATOM 38 C LIG 1 -2.576 3.065 0.890 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -1.687 3.279 2.119 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -1.448 4.766 2.477 0.00 0.00 +0.081 C ATOM 41 C LIG 1 -2.567 4.653 3.535 0.00 0.00 +0.250 C ATOM 42 F LIG 1 -2.320 5.274 4.709 0.00 0.00 -0.206 F ATOM 43 F LIG 1 -3.785 5.067 3.122 0.00 0.00 -0.206 F ATOM 44 C LIG 1 -2.334 3.127 3.521 0.00 0.00 +0.081 C ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 6