REMARK Name = BDB027327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.319 -0.246 -1.163 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.616 -1.113 -0.577 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.112 -2.317 -0.069 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.189 -2.692 -0.084 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.076 -1.826 -0.621 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.677 -0.618 -1.185 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.478 -2.273 -0.598 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.517 -1.548 0.034 0.00 0.00 +0.065 A ATOM 9 C LIG 1 -5.825 -2.044 -0.026 0.00 0.00 +0.168 A ATOM 10 F LIG 1 -6.822 -1.354 0.550 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.117 -3.244 -0.664 0.00 0.00 +0.159 A ATOM 12 F LIG 1 -7.376 -3.698 -0.700 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.109 -3.981 -1.262 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.800 -3.498 -1.227 0.00 0.00 +0.013 A BRANCH 8 15 ATOM 15 C LIG 1 -4.295 -0.249 0.755 0.00 0.00 +0.375 C ATOM 16 F LIG 1 -4.222 0.803 -0.106 0.00 0.00 -0.204 F ATOM 17 F LIG 1 -3.144 -0.219 1.483 0.00 0.00 -0.204 F ENDBRANCH 8 15 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 1.985 -0.781 -0.560 0.00 0.00 -0.327 N ATOM 19 C LIG 1 2.627 -0.907 0.775 0.00 0.00 +0.129 C ATOM 20 C LIG 1 4.118 -0.465 0.675 0.00 0.00 +0.064 C ATOM 21 C LIG 1 4.860 -1.398 -0.327 0.00 0.00 +0.028 C ATOM 22 C LIG 1 3.924 -2.186 -1.248 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.716 -1.377 -1.702 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 4.213 0.922 0.110 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 3.778 1.571 0.777 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 3.579 0.955 -0.696 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 4.860 -0.485 2.047 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 4.109 0.194 3.196 0.00 0.00 +0.371 C ATOM 29 F LIG 1 3.080 -0.596 3.597 0.00 0.00 -0.206 F ATOM 30 F LIG 1 3.560 1.365 2.780 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 6.157 0.124 1.873 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 6.020 0.803 1.175 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 0.075 1.095 -1.731 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -2.355 4.853 0.113 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -1.341 3.884 0.043 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.258 3.606 0.855 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.327 2.571 0.288 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.323 2.176 -0.851 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -1.397 3.003 -1.026 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -2.313 2.970 -2.008 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -3.242 3.931 -1.823 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -3.319 4.851 -0.837 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -2.431 5.804 1.125 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -3.374 6.146 1.247 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -1.915 5.536 1.956 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 10