REMARK Name = BDB029916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.470 2.213 -0.818 0.00 0.00 +0.045 S ATOM 2 O LIG 1 1.232 2.208 0.611 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.392 1.011 -1.613 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 3.053 2.833 -1.044 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 3.431 2.462 -1.932 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 4.008 2.482 0.106 0.00 0.00 -0.228 N ATOM 7 H LIG 1 3.582 2.493 1.037 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 5.010 1.579 -0.202 0.00 0.00 +0.262 C ATOM 9 O LIG 1 5.296 1.311 -1.368 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 5.730 0.926 0.922 0.00 0.00 +0.075 A ATOM 11 C LIG 1 5.460 1.216 2.259 0.00 0.00 +0.154 A ATOM 12 F LIG 1 4.512 2.111 2.581 0.00 0.00 -0.203 F ATOM 13 C LIG 1 6.170 0.576 3.274 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 5.842 0.937 4.926 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 7.154 -0.361 2.962 0.00 0.00 +0.033 A ATOM 16 C LIG 1 7.441 -0.673 1.625 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.723 -0.020 0.612 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 8.470 -1.660 1.331 0.00 0.00 +0.089 A ATOM 19 N LIG 1 9.237 -2.252 2.310 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 10.041 -3.079 1.681 0.00 0.00 +0.199 A ATOM 21 N LIG 1 9.825 -3.048 0.336 0.00 0.00 -0.339 N ATOM 22 C LIG 1 10.521 -3.826 -0.656 0.00 0.00 +0.150 C ATOM 23 C LIG 1 8.826 -2.147 0.091 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.521 3.513 -1.587 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -1.949 1.589 -0.678 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -1.735 3.051 -0.220 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -0.995 3.331 -1.551 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -1.655 2.052 -2.123 0.00 0.00 +0.027 C BRANCH 25 32 ATOM 29 N LIG 1 -5.079 -0.315 -0.665 0.00 0.00 -0.295 N ATOM 30 H LIG 1 -5.290 -0.066 0.289 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -3.793 -0.043 -1.057 0.00 0.00 +0.300 C ATOM 32 N LIG 1 -3.313 1.087 -0.444 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -4.017 1.689 -0.043 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 -3.163 -0.717 -1.859 0.00 0.00 -0.253 OA BRANCH 29 35 ATOM 35 C LIG 1 -5.714 -1.520 -1.149 0.00 0.00 +0.141 C BRANCH 35 39 ATOM 36 C LIG 1 -9.805 -1.686 0.236 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -8.815 -2.454 0.855 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -7.492 -2.409 0.408 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -7.140 -1.595 -0.674 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -8.133 -0.819 -1.287 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -9.458 -0.866 -0.837 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 -12.096 -1.057 0.183 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -11.055 -1.826 0.772 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10