REMARK Name = BDB023518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.842 0.294 -0.689 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.222 1.087 0.294 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.851 0.972 0.474 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.012 1.733 1.375 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.303 1.325 1.126 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.389 0.202 0.183 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.393 2.557 2.171 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.055 0.096 -0.253 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.651 -0.679 -1.223 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.074 -1.527 -1.961 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.030 -0.592 -1.439 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.385 0.510 -0.948 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.687 -0.026 -0.949 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.604 0.294 -1.955 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.241 1.173 -2.970 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.377 1.588 -4.192 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.968 1.732 -2.988 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.051 1.407 -1.984 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.635 0.615 -2.426 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.357 0.362 -0.932 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.064 -0.936 -0.419 0.00 0.00 +0.029 C ATOM 22 C LIG 1 6.580 -0.950 -0.709 0.00 0.00 +0.035 C ATOM 23 C LIG 1 7.243 -2.192 -0.126 0.00 0.00 +0.160 C ATOM 24 O LIG 1 7.007 -2.288 1.275 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 5.620 -2.391 1.578 0.00 0.00 +0.160 C ATOM 26 C LIG 1 4.863 -1.159 1.097 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 4.914 1.480 -0.233 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.531 2.290 -0.612 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.778 -0.899 1.016 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.644 -2.209 0.472 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -2.334 -3.184 1.406 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -1.533 -3.728 2.584 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -1.809 -4.615 1.409 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -3.812 -3.018 1.544 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -4.579 -3.372 0.660 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -4.236 -2.421 2.691 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -5.227 -2.280 2.821 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -3.587 -2.066 3.379 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -2.450 1.886 1.819 0.00 0.00 +0.166 C BRANCH 39 40 ATOM 40 C LIG 1 -3.204 2.924 1.007 0.00 0.00 +0.059 A ATOM 41 N LIG 1 -2.483 3.849 0.320 0.00 0.00 -0.257 NA ATOM 42 C LIG 1 -3.163 4.767 -0.407 0.00 0.00 +0.130 A ATOM 43 C LIG 1 -4.545 4.817 -0.485 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -5.275 3.875 0.235 0.00 0.00 +0.022 A ATOM 45 C LIG 1 -4.599 2.921 0.997 0.00 0.00 +0.026 A BRANCH 43 46 ATOM 46 C LIG 1 -5.191 5.811 -1.281 0.00 0.00 +0.101 C ATOM 47 N LIG 1 -5.714 6.622 -1.925 0.00 0.00 -0.191 NA ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11