REMARK Name = BDB018065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.785 0.026 -0.765 0.00 0.00 -0.271 N ATOM 2 C LIG 1 0.712 -0.760 -0.312 0.00 0.00 +0.225 C ATOM 3 O LIG 1 0.791 -1.640 0.544 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.610 -0.571 -1.065 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.825 -1.022 -0.234 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.968 -0.117 -0.737 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -4.223 -0.147 0.116 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -5.333 -0.446 -0.678 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -6.614 -0.551 -0.174 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -6.773 -0.372 1.199 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.671 -0.111 2.028 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -8.345 -0.493 1.892 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.948 -0.671 -1.987 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.556 -0.949 -2.743 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -4.385 -0.005 1.488 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.310 1.206 -1.002 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.571 -0.580 -2.133 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.969 -0.807 -3.174 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.946 0.868 -1.484 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.208 1.832 -1.238 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.500 1.149 -1.660 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -2.117 -2.516 -0.206 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -2.481 -3.120 1.010 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.553 -2.365 2.120 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.773 -4.482 1.090 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -3.230 -5.195 2.589 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -2.705 -5.276 -0.051 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -2.344 -4.700 -1.268 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.053 -3.333 -1.345 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.869 -0.667 0.296 0.00 0.00 +0.039 A ATOM 31 C LIG 1 5.550 0.011 -0.879 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.208 0.233 -1.214 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.156 -0.223 -0.396 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.507 -0.928 0.765 0.00 0.00 +0.024 A ATOM 35 C LIG 1 4.848 -1.156 1.108 0.00 0.00 +0.015 A BRANCH 30 37 ATOM 36 N LIG 1 8.114 0.128 0.950 0.00 0.00 -0.180 N ATOM 37 C LIG 1 7.274 -0.945 0.671 0.00 0.00 +0.269 C ATOM 38 O LIG 1 7.614 -2.122 0.787 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 9.545 -0.071 0.844 0.00 0.00 +0.167 C BRANCH 36 41 ATOM 40 C LIG 1 7.374 2.244 1.489 0.00 0.00 +0.227 C ATOM 41 O LIG 1 7.749 1.387 0.411 0.00 0.00 -0.280 OA ENDBRANCH 36 41 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -2.389 2.221 0.042 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.717 2.934 -0.005 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.800 4.378 0.441 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.444 3.308 1.266 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6