REMARK Name = BDB006116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.752 -0.072 0.414 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.289 1.214 0.948 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -1.297 2.209 1.120 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.393 3.324 1.607 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.079 1.569 0.674 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.194 1.935 0.597 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 1.800 0.815 0.130 0.00 0.00 -0.267 N ATOM 8 C LIG 1 0.942 -0.273 -0.009 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.303 0.250 0.277 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.043 -2.746 -0.256 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.899 -1.644 -1.272 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.290 -0.399 -0.976 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.231 0.572 -2.005 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.741 0.323 -3.280 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.333 -0.901 -3.554 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.969 -1.217 -5.120 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.417 -1.875 -2.562 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -3.671 1.412 1.217 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -4.295 2.655 1.015 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -3.620 3.667 0.448 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -5.653 2.829 1.291 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -6.419 4.350 1.021 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -6.416 1.763 1.764 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.818 0.520 1.952 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.458 0.346 1.675 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 1.419 -1.656 -0.359 0.00 0.00 +0.032 C ATOM 27 C LIG 1 1.089 -2.647 0.755 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.878 -2.125 -1.706 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 3.231 0.875 -0.117 0.00 0.00 +0.150 C BRANCH 29 30 ATOM 30 C LIG 1 4.022 0.543 1.139 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 C LIG 1 5.497 0.584 0.855 0.00 0.00 +0.043 A ATOM 32 N LIG 1 6.003 -0.438 0.122 0.00 0.00 -0.260 NA ATOM 33 C LIG 1 7.327 -0.408 -0.151 0.00 0.00 +0.111 A ATOM 34 C LIG 1 8.178 0.600 0.267 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.642 1.642 1.013 0.00 0.00 +0.003 A ATOM 36 C LIG 1 6.283 1.639 1.313 0.00 0.00 +0.023 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6