REMARK Name = BDB001336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.731 0.570 0.944 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.722 -0.480 -0.197 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.998 -1.318 -0.180 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.630 -1.220 -1.420 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.810 -1.869 -1.716 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.380 -2.638 -0.702 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.778 -2.733 0.564 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.853 -3.478 -1.001 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.909 -0.388 -2.256 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.143 -0.161 -3.212 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.580 -2.063 0.834 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.766 0.095 -1.638 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.938 0.809 -2.180 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.390 -1.230 0.020 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.124 -1.124 1.533 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.151 -0.192 2.077 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.681 0.427 2.745 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.282 -2.621 -0.593 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.256 -2.763 -1.884 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.694 -1.671 -2.529 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.359 -4.011 -2.500 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.030 -4.157 -4.078 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.078 -5.152 -1.834 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.618 -5.037 -0.555 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.719 -3.784 0.060 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.290 -0.590 1.874 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.336 -1.214 1.234 0.00 0.00 -0.313 N ATOM 28 H LIG 1 2.168 -1.931 0.541 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.462 0.307 2.700 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.714 -0.820 1.467 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 4.113 0.555 0.886 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 4.289 0.580 -0.582 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 5.001 1.806 -1.016 0.00 0.00 +0.112 C ATOM 34 C LIG 1 4.066 2.915 -1.520 0.00 0.00 +0.175 C ATOM 35 O LIG 1 3.301 2.517 -2.663 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 3.033 1.108 -2.698 0.00 0.00 +0.175 C ATOM 37 C LIG 1 2.995 0.471 -1.298 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -0.974 1.898 0.678 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -0.368 4.282 1.156 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.292 3.123 1.593 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.752 3.577 1.400 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.051 2.865 3.086 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 7