REMARK Name = BDB008753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.294 0.128 0.155 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.980 0.287 0.364 0.00 0.00 -0.222 NA ATOM 3 C LIG 1 -0.154 -0.744 0.073 0.00 0.00 +0.135 A ATOM 4 C LIG 1 -0.584 -1.963 -0.445 0.00 0.00 +0.083 A ATOM 5 CL LIG 1 0.538 -3.233 -0.804 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 -1.958 -2.122 -0.678 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -2.815 -1.054 -0.356 0.00 0.00 +0.054 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -2.541 -3.355 -1.212 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.767 -3.564 -2.593 0.00 0.00 +0.076 A ATOM 10 C LIG 1 -3.353 -4.742 -3.070 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.424 -4.578 -4.468 0.00 0.00 +0.143 A ATOM 12 N LIG 1 -2.936 -3.407 -4.873 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 -3.726 -5.758 -2.173 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -3.507 -5.572 -0.809 0.00 0.00 +0.001 A ATOM 15 N LIG 1 -2.521 -2.821 -3.730 0.00 0.00 -0.266 N ATOM 16 C LIG 1 -1.887 -1.527 -3.828 0.00 0.00 +0.173 C ATOM 17 C LIG 1 -2.930 -4.394 -0.341 0.00 0.00 +0.010 A ENDBRANCH 6 8 BRANCH 1 19 ATOM 18 C LIG 1 -2.880 2.423 0.892 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -3.194 1.150 0.451 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.183 1.016 0.262 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -1.760 2.884 1.082 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.170 3.232 1.199 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.884 4.732 1.152 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -6.564 3.173 0.719 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -5.232 2.823 0.236 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -5.066 3.314 -0.647 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 C LIG 1 1.220 -0.448 0.339 0.00 0.00 -0.040 C ATOM 28 C LIG 1 2.369 -0.184 0.566 0.00 0.00 -0.059 C BRANCH 28 29 ATOM 29 C LIG 1 3.733 0.149 0.835 0.00 0.00 +0.026 A ATOM 30 C LIG 1 4.092 1.477 1.070 0.00 0.00 +0.026 A ATOM 31 C LIG 1 5.429 1.810 1.331 0.00 0.00 -0.000 A ATOM 32 C LIG 1 5.793 3.202 1.572 0.00 0.00 +0.015 A ATOM 33 C LIG 1 7.067 3.525 1.813 0.00 0.00 +0.071 A ATOM 34 C LIG 1 8.143 2.506 1.849 0.00 0.00 +0.252 A ATOM 35 N LIG 1 7.775 1.183 1.622 0.00 0.00 -0.311 N ATOM 36 C LIG 1 8.812 0.166 1.658 0.00 0.00 +0.152 C ATOM 37 O LIG 1 9.290 2.884 2.077 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 6.419 0.812 1.359 0.00 0.00 +0.052 A ATOM 39 C LIG 1 6.041 -0.519 1.124 0.00 0.00 +0.027 A ATOM 40 C LIG 1 4.706 -0.848 0.863 0.00 0.00 +0.019 A ENDBRANCH 28 29 ENDBRANCH 3 27 TORSDOF 6