REMARK Name = BDB040011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.921 -0.007 -1.835 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.256 -1.238 -2.060 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.863 -1.371 -1.899 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.155 -0.236 -1.515 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.306 -0.064 -1.253 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.427 1.341 -0.887 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.818 1.980 -0.913 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.138 3.130 -0.677 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.809 0.971 -1.306 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.176 1.118 -1.455 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.675 1.933 -0.545 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.851 1.158 -0.500 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.122 1.685 -0.157 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.160 3.055 0.157 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.015 3.847 0.113 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.786 3.289 -0.237 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.453 0.741 -0.076 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.641 -0.258 -1.259 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.700 0.547 -1.828 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.770 1.349 -0.630 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.562 0.201 1.358 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.800 1.276 2.173 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.569 -0.870 1.614 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.716 -0.740 2.356 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.216 0.428 3.031 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.310 -1.966 2.352 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.578 -2.806 1.661 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.472 -2.126 1.220 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.161 -2.680 -2.137 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.381 -3.045 -1.082 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.998 -3.726 -2.368 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.324 -2.620 -3.209 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.425 0.091 -2.001 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.673 -0.705 0.342 0.00 0.00 +0.160 C ATOM 35 C LIG 1 6.170 -0.327 0.280 0.00 0.00 +0.129 C ATOM 36 N LIG 1 6.131 -0.841 -1.114 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 7.596 -0.643 -1.208 0.00 0.00 +0.129 C ATOM 38 F LIG 1 8.493 0.223 0.899 0.00 0.00 -0.237 F BRANCH 34 39 ATOM 39 C LIG 1 7.982 -2.090 0.906 0.00 0.00 +0.202 C BRANCH 39 41 ATOM 40 C LIG 1 8.714 -1.760 3.148 0.00 0.00 +0.194 C ATOM 41 O LIG 1 7.650 -2.168 2.299 0.00 0.00 -0.380 OA ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9