REMARK Name = BDB020097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.511 -0.647 0.253 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.817 0.532 -0.440 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.142 0.992 -0.528 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.159 0.241 0.085 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.876 -0.940 0.789 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.543 -1.367 0.873 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.469 2.224 -1.260 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.147 3.516 -0.803 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.453 4.640 -1.527 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.105 4.492 -2.698 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.472 3.266 -3.214 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.149 2.126 -2.487 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.428 3.712 0.527 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.016 3.046 1.565 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.356 5.013 0.933 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.132 3.275 0.491 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.818 -0.712 -0.504 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.569 -0.083 -1.249 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.882 -1.165 0.397 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.136 -1.976 1.281 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.228 -1.031 -0.366 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.796 -0.175 3.104 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.675 0.330 2.249 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.330 1.681 2.266 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.991 2.530 3.066 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.308 2.175 1.463 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.615 1.311 0.614 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.943 -0.055 0.559 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.983 -0.529 1.384 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.817 -1.131 -1.755 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.208 -0.673 -2.139 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.006 0.068 -2.660 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.977 -1.735 1.457 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -4.907 -2.277 0.488 0.00 0.00 -0.293 N ATOM 35 C LIG 1 -6.106 -1.699 0.121 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -6.698 -0.643 0.547 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -6.158 -0.208 1.292 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -6.715 -2.440 -0.884 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -5.800 -3.478 -1.067 0.00 0.00 +0.220 A ATOM 40 C LIG 1 -4.727 -3.410 -0.282 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -3.574 -4.338 -0.209 0.00 0.00 +0.067 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8