REMARK Name = BDB058106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.201 -0.965 -0.994 0.00 0.00 -0.041 A ATOM 2 C LIG 1 0.704 -0.816 0.310 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -0.659 -0.587 0.538 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.205 -0.404 1.932 0.00 0.00 +0.265 C ATOM 5 O LIG 1 -1.586 0.943 2.202 0.00 0.00 -0.487 OA ATOM 6 C LIG 1 -2.656 1.498 1.547 0.00 0.00 +0.131 A ATOM 7 C LIG 1 -3.343 0.997 0.420 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.970 -0.280 -0.259 0.00 0.00 -0.000 C ATOM 9 C LIG 1 -3.897 -1.243 -0.512 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -5.364 -1.190 -0.169 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -4.348 1.798 -0.165 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -4.709 3.026 0.390 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.047 3.481 1.518 0.00 0.00 +0.127 A ATOM 14 F LIG 1 -4.385 4.662 2.052 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -3.025 2.736 2.091 0.00 0.00 +0.084 A ATOM 16 C LIG 1 -1.537 -0.518 -0.554 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -1.051 -0.657 -1.857 0.00 0.00 +0.009 A ATOM 18 C LIG 1 0.308 -0.893 -2.073 0.00 0.00 +0.004 A ENDROOT BRANCH 9 19 ATOM 19 C LIG 1 -3.549 -2.523 -1.181 0.00 0.00 +0.179 A ATOM 20 N LIG 1 -2.615 -3.318 -0.664 0.00 0.00 -0.272 N ATOM 21 H LIG 1 -2.010 -3.161 0.122 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -2.514 -4.375 -1.481 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -1.726 -5.300 -1.363 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -3.443 -4.242 -2.481 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -4.109 -2.999 -2.239 0.00 0.00 -0.055 NA ENDBRANCH 9 19 BRANCH 1 26 ATOM 26 C LIG 1 2.673 -1.231 -1.236 0.00 0.00 +0.090 C BRANCH 26 28 ATOM 27 C LIG 1 4.451 -0.320 0.453 0.00 0.00 +0.089 A ATOM 28 C LIG 1 3.583 -0.215 -0.625 0.00 0.00 +0.053 A ATOM 29 N LIG 1 3.716 1.086 -1.073 0.00 0.00 -0.303 N ATOM 30 C LIG 1 4.647 1.701 -0.238 0.00 0.00 +0.140 A ATOM 31 C LIG 1 4.960 3.068 -0.491 0.00 0.00 +0.066 A ATOM 32 C LIG 1 4.361 3.711 -1.511 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.396 3.041 -2.369 0.00 0.00 +0.038 A ATOM 34 CL LIG 1 4.721 5.364 -1.841 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 3.097 1.751 -2.133 0.00 0.00 +0.094 A ATOM 36 N LIG 1 5.099 0.874 0.678 0.00 0.00 -0.230 NA BRANCH 27 37 ATOM 37 C LIG 1 4.720 -1.495 1.338 0.00 0.00 +0.216 C BRANCH 37 39 ATOM 38 C LIG 1 3.622 -0.861 3.338 0.00 0.00 +0.194 C ATOM 39 O LIG 1 3.640 -1.770 2.242 0.00 0.00 -0.377 OA ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 5