REMARK Name = BDB029797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.391 -1.485 0.451 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.245 -1.890 1.379 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.595 -0.754 -0.186 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.335 -0.024 -1.141 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.987 -0.871 0.321 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.324 -1.658 1.421 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.374 -2.345 2.078 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.647 -1.735 1.852 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.064 -2.710 3.209 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.645 -1.024 1.188 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.332 -0.222 0.081 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.997 -0.153 -0.344 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.396 0.510 -0.589 0.00 0.00 +0.089 A ATOM 14 N LIG 1 6.720 0.401 -0.224 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 7.380 1.197 -1.035 0.00 0.00 +0.199 A ATOM 16 N LIG 1 6.538 1.816 -1.911 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.929 2.751 -2.934 0.00 0.00 +0.150 C ATOM 18 C LIG 1 5.266 1.391 -1.643 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.834 -1.090 0.120 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -1.852 -0.493 -0.722 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.630 -0.256 1.382 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -2.253 -0.878 2.634 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -2.475 1.160 1.139 0.00 0.00 -0.152 OA BRANCH 21 27 ATOM 24 N LIG 1 -6.405 -0.527 0.626 0.00 0.00 -0.270 N ATOM 25 N LIG 1 -6.319 -1.553 1.496 0.00 0.00 -0.178 NA ATOM 26 C LIG 1 -5.030 -1.559 1.856 0.00 0.00 +0.163 A ATOM 27 C LIG 1 -4.301 -0.554 1.207 0.00 0.00 +0.144 A ATOM 28 C LIG 1 -5.212 0.098 0.404 0.00 0.00 +0.137 A BRANCH 24 30 ATOM 29 C LIG 1 -8.528 0.688 0.921 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -7.683 -0.198 0.024 0.00 0.00 +0.140 C ENDBRANCH 24 30 ENDBRANCH 21 27 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6