REMARK Name = BDB030136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.049 -1.231 1.155 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.058 -2.245 1.007 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 1.100 -0.494 0.930 0.00 0.00 +0.262 C ATOM 4 O LIG 1 1.059 0.724 0.760 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.397 -1.219 0.889 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.496 -2.597 1.075 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.393 -3.332 1.294 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.740 -3.224 1.033 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.865 -4.927 1.266 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.896 -2.480 0.802 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.823 -1.093 0.608 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.566 -0.472 0.655 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 6.047 -0.344 0.366 0.00 0.00 +0.089 A ATOM 14 N LIG 1 7.295 -0.927 0.395 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 8.145 0.040 0.131 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.499 1.224 -0.067 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.126 2.483 -0.376 0.00 0.00 +0.150 C ATOM 18 C LIG 1 6.158 1.000 0.079 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.368 -0.519 0.828 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.186 0.482 0.645 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.185 -1.189 -0.516 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.915 -0.327 -1.644 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.848 -2.598 -0.546 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.894 -1.019 -0.012 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -6.162 0.826 -0.862 0.00 0.00 +0.054 C ATOM 26 C LIG 1 -4.694 1.230 -1.121 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -4.308 0.436 0.160 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -5.779 0.636 0.622 0.00 0.00 +0.024 C BRANCH 25 30 ATOM 29 C LIG 1 -8.405 1.651 -0.798 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -7.010 2.005 -1.030 0.00 0.00 -0.316 NA ATOM 31 H LIG 1 -6.761 2.805 -0.449 0.00 0.00 +0.122 HD ENDBRANCH 25 30 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 7