REMARK Name = BDB064335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 0.788 -0.002 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -1.070 -0.663 -0.135 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.538 -0.619 0.358 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.748 -1.328 1.695 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.974 -2.001 1.662 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.471 -2.646 2.779 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.686 -2.657 3.932 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.442 -2.010 3.967 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.257 -3.469 5.340 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.661 -1.833 0.432 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -5.151 -2.685 0.167 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -1.967 -1.328 2.844 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.560 -1.450 -0.467 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.870 0.892 0.565 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.565 1.533 0.794 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.306 1.433 1.783 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.794 -1.252 -1.514 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -0.103 -2.473 -1.616 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.282 -3.101 -0.494 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.198 -3.037 -2.856 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.066 -4.520 -2.960 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -0.198 -2.395 -4.026 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.889 -1.187 -3.949 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.183 -0.620 -2.704 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 1.830 0.402 -0.121 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.605 0.156 -1.081 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 0.804 0.803 0.712 0.00 0.00 +0.235 C ATOM 28 O LIG 1 0.904 1.090 1.903 0.00 0.00 -0.274 OA BRANCH 25 32 ATOM 29 C LIG 1 5.926 -0.226 0.639 0.00 0.00 +0.040 A ATOM 30 C LIG 1 5.362 -0.542 -0.605 0.00 0.00 +0.060 A ATOM 31 C LIG 1 4.001 -0.331 -0.834 0.00 0.00 +0.142 A ATOM 32 C LIG 1 3.192 0.208 0.190 0.00 0.00 +0.076 A ATOM 33 C LIG 1 3.753 0.502 1.433 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.115 0.281 1.661 0.00 0.00 +0.015 A BRANCH 29 38 ATOM 35 C LIG 1 9.444 0.211 1.968 0.00 0.00 +0.128 C ATOM 36 N LIG 1 8.016 0.298 1.788 0.00 0.00 -0.314 N ATOM 37 H LIG 1 7.550 1.123 2.138 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 7.383 -0.472 0.834 0.00 0.00 +0.244 C ATOM 39 O LIG 1 7.962 -1.297 0.137 0.00 0.00 -0.270 OA ENDBRANCH 29 38 BRANCH 31 40 ATOM 40 O LIG 1 3.350 -0.606 -2.016 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 4.056 -1.406 -2.960 0.00 0.00 +0.277 C ENDBRANCH 31 40 ENDBRANCH 25 32 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.650 1.577 -0.581 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -4.024 3.086 -0.432 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.801 4.010 -0.567 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.001 3.437 -1.576 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.727 3.364 0.906 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7