REMARK Name = BDB006114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.829 0.444 1.009 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -1.436 1.849 1.263 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -0.080 1.970 1.671 0.00 0.00 +0.272 C ATOM 4 O LIG 1 0.519 2.938 2.109 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.450 0.628 1.534 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.633 0.052 1.703 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 1.402 -1.240 1.316 0.00 0.00 -0.261 N ATOM 8 C LIG 1 0.059 -1.504 1.058 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.537 -0.265 1.138 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -0.600 1.362 -1.743 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.860 0.546 -1.609 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.402 0.131 -0.365 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -3.582 -0.652 -0.383 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.209 -1.013 -1.576 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.670 -0.597 -2.783 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.434 -1.039 -4.259 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.510 0.172 -2.804 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -2.365 2.928 1.225 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -1.963 4.246 0.948 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -0.696 4.506 0.588 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -2.889 5.293 0.921 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -2.387 6.902 0.559 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -4.238 5.044 1.157 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.661 3.742 1.406 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -3.735 2.693 1.431 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 -0.569 -2.833 0.742 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -0.255 -3.309 -0.674 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -0.273 -3.901 1.792 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 2.550 -2.147 1.265 0.00 0.00 +0.199 C BRANCH 29 30 ATOM 30 C LIG 1 3.770 -1.520 0.645 0.00 0.00 +0.071 A ATOM 31 N LIG 1 3.711 -1.194 -0.713 0.00 0.00 -0.217 N ATOM 32 C LIG 1 4.785 -0.573 -1.344 0.00 0.00 +0.154 A ATOM 33 C LIG 1 4.420 -0.361 -2.650 0.00 0.00 +0.114 A ATOM 34 C LIG 1 3.131 -0.903 -2.748 0.00 0.00 +0.155 A ATOM 35 N LIG 1 5.942 -0.285 -0.641 0.00 0.00 -0.306 N ATOM 36 H LIG 1 6.736 0.169 -1.080 0.00 0.00 +0.170 HD ATOM 37 C LIG 1 6.062 -0.604 0.691 0.00 0.00 +0.252 A ATOM 38 O LIG 1 7.087 -0.388 1.327 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 2.705 -1.431 -1.598 0.00 0.00 -0.172 NA ATOM 40 C LIG 1 4.889 -1.249 1.347 0.00 0.00 +0.095 A BRANCH 33 41 ATOM 41 C LIG 1 5.184 0.259 -3.676 0.00 0.00 +0.104 C ATOM 42 N LIG 1 5.817 0.758 -4.510 0.00 0.00 -0.191 NA ENDBRANCH 33 41 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6