REMARK Name = BDB058102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.035 0.323 -1.387 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.489 1.556 -0.995 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.775 1.620 -0.394 0.00 0.00 -0.002 A ATOM 4 C LIG 1 1.398 2.933 0.012 0.00 0.00 +0.265 C ATOM 5 O LIG 1 2.457 3.316 -0.867 0.00 0.00 -0.484 OA ATOM 6 C LIG 1 3.634 2.608 -0.878 0.00 0.00 +0.164 A ATOM 7 C LIG 1 3.887 1.345 -0.304 0.00 0.00 +0.028 A ATOM 8 C LIG 1 2.844 0.575 0.430 0.00 0.00 -0.000 C ATOM 9 C LIG 1 3.047 0.181 1.714 0.00 0.00 +0.004 C ATOM 10 C LIG 1 4.261 0.436 2.564 0.00 0.00 +0.048 C ATOM 11 C LIG 1 5.149 0.744 -0.507 0.00 0.00 +0.012 A ATOM 12 C LIG 1 6.157 1.396 -1.220 0.00 0.00 +0.004 A ATOM 13 C LIG 1 5.912 2.651 -1.762 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.661 3.238 -1.596 0.00 0.00 +0.165 A ATOM 15 F LIG 1 4.449 4.442 -2.151 0.00 0.00 -0.202 F ATOM 16 C LIG 1 1.504 0.439 -0.189 0.00 0.00 -0.010 A ATOM 17 C LIG 1 0.988 -0.787 -0.615 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -0.275 -0.843 -1.207 0.00 0.00 +0.006 A ENDROOT BRANCH 9 19 ATOM 19 C LIG 1 1.937 -0.421 2.482 0.00 0.00 +0.179 A ATOM 20 N LIG 1 1.814 -1.745 2.488 0.00 0.00 -0.272 N ATOM 21 H LIG 1 2.371 -2.441 2.028 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 0.748 -2.022 3.253 0.00 0.00 +0.440 A ATOM 23 O LIG 1 0.324 -3.139 3.502 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 0.226 -0.842 3.719 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 1.053 0.197 3.184 0.00 0.00 -0.055 NA ENDBRANCH 9 19 BRANCH 1 26 ATOM 26 C LIG 1 -2.398 0.279 -2.038 0.00 0.00 +0.158 C BRANCH 26 28 ATOM 27 C LIG 1 -3.926 -0.563 -0.197 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -3.291 -0.691 -1.418 0.00 0.00 -0.323 N ATOM 29 C LIG 1 -3.690 -1.883 -1.986 0.00 0.00 +0.069 A ATOM 30 C LIG 1 -4.571 -2.424 -1.055 0.00 0.00 +0.089 A ATOM 31 C LIG 1 -5.178 -3.662 -1.313 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -4.879 -4.325 -2.509 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.993 -3.766 -3.430 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.378 -2.531 -3.189 0.00 0.00 +0.028 A ATOM 35 N LIG 1 -4.709 -1.600 0.029 0.00 0.00 -0.232 NA BRANCH 27 36 ATOM 36 C LIG 1 -3.754 0.585 0.745 0.00 0.00 +0.074 C BRANCH 36 38 ATOM 37 C LIG 1 -2.605 1.408 2.829 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -2.821 0.224 1.901 0.00 0.00 +0.004 C ENDBRANCH 36 38 ENDBRANCH 27 36 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 5