REMARK Name = BDB016852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.441 -1.000 0.343 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.784 0.218 0.146 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.460 -0.063 0.282 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.845 0.619 0.202 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.746 -0.525 0.561 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.025 -1.741 0.771 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.429 -2.853 1.067 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.359 -1.379 0.585 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.575 -1.969 0.636 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.158 -0.369 0.739 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.990 -1.484 0.930 0.00 0.00 +0.053 A ATOM 12 C LIG 1 5.366 -1.268 1.098 0.00 0.00 +0.091 A ATOM 13 C LIG 1 5.946 -0.009 1.078 0.00 0.00 +0.116 A ATOM 14 N LIG 1 7.300 -0.126 1.258 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.591 -1.414 1.388 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 5.141 1.124 0.890 0.00 0.00 -0.019 A ATOM 17 C LIG 1 5.686 2.522 0.858 0.00 0.00 +0.046 C ATOM 18 N LIG 1 6.436 -2.098 1.301 0.00 0.00 -0.247 N ATOM 19 C LIG 1 6.447 -3.533 1.408 0.00 0.00 +0.175 C ATOM 20 C LIG 1 3.750 0.910 0.728 0.00 0.00 +0.029 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 1.100 1.202 -1.179 0.00 0.00 -0.021 A ATOM 22 C LIG 1 1.315 0.381 -2.301 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.526 0.938 -3.565 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.520 2.321 -3.721 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.774 3.008 -5.277 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.306 3.152 -2.625 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.095 2.596 -1.360 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 -6.585 -1.654 0.256 0.00 0.00 +0.214 A ATOM 29 N LIG 1 -5.972 -1.557 1.455 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 -4.630 -1.365 1.433 0.00 0.00 +0.126 A ATOM 31 C LIG 1 -3.878 -1.219 0.272 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.543 -1.346 -0.946 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -5.920 -1.560 -0.957 0.00 0.00 +0.068 A BRANCH 28 35 ATOM 34 C LIG 1 -8.552 -2.004 1.471 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -7.949 -1.855 0.190 0.00 0.00 -0.480 OA ENDBRANCH 28 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -2.333 1.543 -0.119 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -2.752 1.722 -1.577 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -3.436 1.972 0.848 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5