REMARK Name = BDB005188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.831 -0.845 0.518 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.580 0.467 -0.260 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.036 0.415 -1.705 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.959 1.436 -1.933 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.549 1.650 -3.159 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.187 0.788 -4.194 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.262 -0.250 -3.987 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.887 0.997 -5.753 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.167 2.157 -0.769 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.781 2.951 -0.667 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.678 -0.445 -2.732 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.399 1.670 0.283 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.389 2.144 1.407 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.062 0.645 -0.093 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.196 0.133 1.336 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.918 -0.794 1.672 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.517 -1.724 1.843 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.522 2.002 -0.451 0.00 0.00 -0.040 A ATOM 19 C LIG 1 1.100 2.180 -1.721 0.00 0.00 +0.024 A ATOM 20 C LIG 1 1.653 3.408 -2.089 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 2.353 3.594 -3.649 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 1.639 4.480 -1.203 0.00 0.00 +0.020 A ATOM 23 C LIG 1 1.062 4.324 0.055 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.506 3.096 0.427 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 1.539 -0.618 1.396 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.652 0.199 1.369 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.506 1.202 1.330 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.606 -1.846 1.434 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.018 -0.345 1.359 0.00 0.00 +0.078 C ATOM 30 C LIG 1 5.129 0.722 1.270 0.00 0.00 +0.057 C ATOM 31 C LIG 1 5.859 -0.185 0.241 0.00 0.00 +0.067 C ATOM 32 C LIG 1 6.931 -1.089 0.837 0.00 0.00 +0.041 C ATOM 33 C LIG 1 4.487 -0.867 -0.016 0.00 0.00 +0.057 C BRANCH 31 34 ATOM 34 O LIG 1 6.405 0.525 -0.891 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 6.607 -0.160 -1.552 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 36 ATOM 36 C LIG 1 -3.300 -1.084 0.928 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -3.051 -2.831 2.802 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.702 -2.495 1.451 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -5.234 -2.497 1.652 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.350 -3.591 0.431 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6