REMARK Name = BDB022822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.555 -2.605 1.086 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.327 -1.249 0.375 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.067 -1.177 -0.976 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.535 -0.837 -0.638 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.525 -0.303 0.814 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.031 -0.111 1.141 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.396 0.848 0.997 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.750 0.814 0.732 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.283 2.055 1.050 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.659 2.223 0.844 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -7.373 1.191 0.354 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -6.732 0.036 0.095 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -4.210 2.849 1.537 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -5.424 -0.245 0.244 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.066 2.079 1.505 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.338 3.404 1.102 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -6.783 4.245 1.022 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.239 3.410 0.640 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -0.948 -2.368 -1.735 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.810 -2.827 -1.630 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -3.346 -2.014 -0.747 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -4.252 -1.726 -0.498 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 1.209 -1.061 0.264 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.713 0.184 -0.478 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 3.220 0.284 -0.423 0.00 0.00 -0.043 A ATOM 26 C LIG 1 4.013 -0.394 -1.368 0.00 0.00 +0.032 A ATOM 27 C LIG 1 5.405 -0.343 -1.346 0.00 0.00 +0.079 A ATOM 28 C LIG 1 6.013 0.409 -0.342 0.00 0.00 +0.054 A ATOM 29 C LIG 1 7.396 0.427 -0.371 0.00 0.00 +0.127 A ATOM 30 N LIG 1 8.131 -0.227 -1.290 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 7.450 -0.932 -2.195 0.00 0.00 +0.213 A ATOM 32 C LIG 1 5.238 1.085 0.610 0.00 0.00 +0.134 A ATOM 33 F LIG 1 5.832 1.804 1.574 0.00 0.00 -0.205 F ATOM 34 N LIG 1 6.117 -1.002 -2.271 0.00 0.00 -0.215 NA ATOM 35 C LIG 1 3.850 1.025 0.577 0.00 0.00 +0.042 A BRANCH 31 36 ATOM 36 N LIG 1 8.178 -1.601 -3.155 0.00 0.00 -0.327 N ATOM 37 H LIG 1 9.083 -1.166 -3.264 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 7.617 -1.730 -3.985 0.00 0.00 +0.145 HD ENDBRANCH 31 36 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8