REMARK Name = BDB029965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.240 -1.279 0.946 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.140 -1.579 1.920 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.842 -0.773 0.248 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.690 -0.092 -0.765 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.205 -1.067 0.764 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.427 -1.828 1.911 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.391 -2.323 2.607 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.727 -2.078 2.347 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.004 -3.020 3.762 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.816 -1.567 1.641 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.619 -0.796 0.487 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.306 -0.553 0.057 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.776 -0.276 -0.226 0.00 0.00 +0.089 A ATOM 14 N LIG 1 7.071 -0.569 0.141 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 7.836 0.070 -0.715 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.090 0.765 -1.620 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.608 1.573 -2.694 0.00 0.00 +0.150 C ATOM 18 C LIG 1 5.771 0.557 -1.325 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.601 -0.660 0.595 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.500 -0.064 -0.245 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.274 0.265 1.861 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.777 -0.296 3.101 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.073 1.656 1.527 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.008 -0.139 1.712 0.00 0.00 +0.192 C BRANCH 24 30 ATOM 25 C LIG 1 -7.966 0.299 -1.253 0.00 0.00 +0.132 C ATOM 26 N LIG 1 -6.631 0.527 -0.750 0.00 0.00 -0.304 N ATOM 27 C LIG 1 -6.023 1.775 -0.776 0.00 0.00 +0.216 C ATOM 28 O LIG 1 -6.420 2.769 -1.359 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 -4.796 1.708 0.103 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -4.618 0.205 0.361 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -6.037 -0.334 0.235 0.00 0.00 +0.113 C ENDBRANCH 24 30 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6