REMARK Name = BDB040374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.422 1.317 0.857 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.007 2.115 -0.127 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.220 1.745 -0.725 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 2.851 2.853 -1.900 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.886 0.552 -0.371 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.286 -0.238 0.634 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 2.989 -1.708 1.222 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.075 0.139 1.231 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.197 0.158 -1.050 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.177 -1.248 -1.645 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.188 -1.734 -2.191 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.366 -1.938 -1.623 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.343 -2.861 -2.034 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.614 -1.446 -1.339 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.622 -2.112 -1.554 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.681 -0.021 -0.845 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.401 0.374 -0.127 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.900 1.687 1.476 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.490 -0.203 1.410 0.00 0.00 +0.225 C ATOM 20 N LIG 1 -1.973 0.950 0.851 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.209 1.183 -0.106 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.125 -0.615 2.509 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -4.075 -2.172 1.294 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.522 -0.948 0.536 0.00 0.00 +0.086 C ATOM 25 C LIG 1 -2.775 -1.481 -0.709 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 -4.673 -0.013 0.164 0.00 0.00 +0.094 A ATOM 27 C LIG 1 -5.430 0.616 1.140 0.00 0.00 +0.164 A ATOM 28 F LIG 1 -5.196 0.448 2.446 0.00 0.00 -0.202 F ATOM 29 C LIG 1 -6.442 1.444 0.713 0.00 0.00 +0.152 A ATOM 30 N LIG 1 -6.725 1.666 -0.587 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -5.946 1.017 -1.464 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -4.926 0.194 -1.156 0.00 0.00 -0.236 NA ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5