REMARK Name = BDB023516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.106 -0.961 0.300 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.032 -0.689 -1.141 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.811 -0.184 -1.529 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.477 0.237 -2.620 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.078 -0.278 -0.372 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.431 0.011 -0.304 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.113 -0.225 0.906 0.00 0.00 -0.007 A ATOM 8 C LIG 1 1.382 -0.775 1.987 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.009 -1.053 1.891 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.648 -0.785 0.699 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.685 -2.362 0.545 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.053 -2.534 0.841 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.599 -3.805 1.036 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.789 -4.930 0.923 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.458 -6.496 1.163 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.441 -4.794 0.605 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.896 -3.522 0.407 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.894 0.260 2.254 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.908 0.090 0.847 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.614 0.065 0.998 0.00 0.00 +0.163 C ATOM 21 C LIG 1 4.212 0.055 2.410 0.00 0.00 +0.056 C BRANCH 20 22 ATOM 22 C LIG 1 3.968 1.463 0.393 0.00 0.00 +0.249 C ATOM 23 N LIG 1 5.034 1.420 -0.489 0.00 0.00 -0.310 N ATOM 24 H LIG 1 5.555 0.546 -0.501 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 3.377 2.499 0.686 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 5.637 2.620 -1.043 0.00 0.00 +0.067 C ATOM 27 C LIG 1 6.612 3.240 -0.045 0.00 0.00 +0.027 C ATOM 28 C LIG 1 6.339 2.293 -2.356 0.00 0.00 +0.027 C ENDBRANCH 23 26 ENDBRANCH 20 22 BRANCH 20 29 ATOM 29 O LIG 1 4.305 -0.973 0.274 0.00 0.00 -0.375 OA ATOM 30 H LIG 1 3.741 -1.225 -0.478 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 7 20 BRANCH 2 31 ATOM 31 C LIG 1 -3.189 -0.702 -2.025 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -4.151 0.447 -1.815 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -5.398 0.143 -1.363 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -6.250 1.179 -1.162 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -5.924 2.506 -1.394 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -7.064 3.756 -1.110 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.652 2.800 -1.864 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.751 1.758 -2.080 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8