REMARK Name = BDB029988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.224 -0.694 -2.093 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.015 0.500 -1.307 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.874 -0.638 -3.387 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.151 -1.764 -1.136 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.077 -1.484 -0.143 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 3.520 -1.292 -0.620 0.00 0.00 +0.262 C ATOM 7 N LIG 1 2.631 -1.817 -1.541 0.00 0.00 -0.228 N ATOM 8 H LIG 1 2.805 -1.723 -2.546 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 3.184 -1.071 0.543 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 7.124 -0.141 -0.510 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.804 -0.449 -0.145 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.901 -0.988 -1.078 0.00 0.00 +0.075 A ATOM 13 C LIG 1 5.329 -1.218 -2.385 0.00 0.00 +0.154 A ATOM 14 F LIG 1 4.482 -1.726 -3.296 0.00 0.00 -0.203 F ATOM 15 C LIG 1 6.638 -0.918 -2.759 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 7.169 -1.205 -4.372 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 7.530 -0.384 -1.830 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 9.300 1.742 3.537 0.00 0.00 +0.150 C ATOM 19 N LIG 1 9.037 1.247 2.210 0.00 0.00 -0.339 N ATOM 20 C LIG 1 7.842 0.767 1.749 0.00 0.00 +0.115 A ATOM 21 C LIG 1 8.078 0.419 0.435 0.00 0.00 +0.089 A ATOM 22 N LIG 1 9.389 0.681 0.104 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 9.938 1.177 1.190 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -1.306 -1.608 -2.267 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.326 -1.513 -1.127 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.085 -0.169 -1.115 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.637 0.215 0.269 0.00 0.00 +0.073 C ATOM 28 C LIG 1 -4.066 -1.031 1.050 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.896 -1.986 1.294 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -1.776 -1.868 0.256 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -4.739 1.155 0.130 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -5.435 0.963 -0.581 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -5.125 1.972 1.176 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -4.515 2.050 2.238 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -6.368 2.800 0.897 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 -7.597 1.965 0.633 0.00 0.00 -0.036 A ATOM 37 C LIG 1 -8.313 2.100 -0.559 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -9.433 1.305 -0.755 0.00 0.00 +0.111 A ATOM 39 N LIG 1 -9.878 0.401 0.143 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 -9.184 0.298 1.296 0.00 0.00 +0.111 A ATOM 41 C LIG 1 -8.055 1.048 1.584 0.00 0.00 +0.024 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9