REMARK Name = BDB018032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.009 -0.223 0.000 0.00 0.00 -0.266 N ATOM 2 C LIG 1 1.509 0.815 0.801 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.966 1.934 0.982 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.160 0.390 1.339 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.009 0.972 0.538 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.064 -0.165 0.581 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.980 -0.179 -0.627 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.306 -0.035 -0.209 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.368 -0.004 -1.088 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.071 -0.118 -2.445 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.745 -0.257 -2.892 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.350 -0.088 -3.598 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.371 0.070 1.171 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.211 0.178 1.720 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.685 -0.287 -1.979 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.309 -1.408 0.864 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.107 0.010 1.750 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.886 0.071 2.950 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.105 -1.103 1.021 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.013 -1.244 -0.200 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.484 2.363 0.919 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.977 3.215 -0.084 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.003 2.778 -1.354 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.439 4.498 0.211 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.046 5.519 -1.035 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.419 4.959 1.524 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.937 4.129 2.536 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.475 2.843 2.236 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 30 ATOM 29 C LIG 1 4.409 0.383 -0.167 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.245 -0.208 -0.698 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.329 -0.824 -1.958 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.520 -0.811 -2.692 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.661 -0.202 -2.165 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.607 0.380 -0.896 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.955 2.101 1.325 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.412 0.792 1.145 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 6.950 -0.175 -2.898 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.985 0.328 -2.502 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.881 -0.779 -4.097 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.786 -0.682 -4.460 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 1 30 BRANCH 16 41 ATOM 41 C LIG 1 -1.704 -2.651 0.236 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.141 -3.819 0.996 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.650 -4.150 2.378 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.975 -5.056 1.224 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7