REMARK Name = BDB007326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.259 0.726 -0.497 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.146 -0.672 0.167 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.362 -1.531 -0.174 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -5.002 -1.913 1.007 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -6.139 -2.696 1.030 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.657 -3.101 -0.202 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -6.040 -2.708 -1.400 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.548 -3.090 -2.581 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -8.074 -4.082 -0.232 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -4.330 -1.395 2.100 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.566 -1.557 3.069 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.891 -1.914 -1.398 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -3.201 -0.685 1.718 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.388 -0.214 2.499 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.772 -1.171 -0.316 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -1.639 -0.577 -1.728 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -2.658 0.507 -1.838 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -2.171 1.349 -2.166 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.500 -2.660 -0.154 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.866 -3.619 -1.110 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.601 -4.975 -0.894 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.067 -6.132 -2.080 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.968 -5.398 0.271 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.599 -4.459 1.231 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.865 -3.104 1.021 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 -0.225 -0.004 -1.962 0.00 0.00 +0.231 C ATOM 27 N LIG 1 0.775 -0.952 -1.992 0.00 0.00 -0.314 N ATOM 28 H LIG 1 0.560 -1.921 -1.794 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -0.019 1.198 -2.116 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.174 -0.590 -2.130 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 2.787 -0.231 -0.778 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 4.256 0.167 -0.916 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 O LIG 1 4.997 -0.946 -1.429 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 5.899 -0.596 -1.559 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 4.847 0.601 0.443 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 N LIG 1 6.308 0.757 0.330 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 6.707 -0.185 0.300 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.957 1.488 1.439 0.00 0.00 +0.011 C ATOM 39 C LIG 1 8.473 1.419 1.166 0.00 0.00 +0.027 C ATOM 40 C LIG 1 6.677 0.844 2.807 0.00 0.00 +0.027 C ATOM 41 C LIG 1 6.541 2.970 1.454 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 42 ATOM 42 C LIG 1 -2.584 1.907 0.248 0.00 0.00 +0.026 C BRANCH 42 44 ATOM 43 C LIG 1 -4.507 3.582 0.238 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.028 3.357 -0.131 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.834 3.696 -1.614 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.174 4.341 0.699 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 11