REMARK Name = BDB029865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 -0.552 -0.273 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.626 -1.171 -0.943 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.548 -1.396 -1.940 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.231 0.034 0.793 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.129 0.009 -0.724 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.826 0.024 -0.204 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.768 -0.604 -0.885 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.023 -1.249 -2.094 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.027 -1.850 -2.765 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -3.314 -1.272 -2.619 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -3.632 -2.071 -4.112 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -4.361 -0.649 -1.940 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -6.944 2.591 2.450 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -6.480 1.785 1.351 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -5.189 1.398 1.118 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -5.242 0.652 -0.041 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -6.538 0.586 -0.504 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -7.256 1.275 0.354 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 2.036 -0.790 -0.476 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.974 -0.241 0.398 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.918 0.103 -1.632 0.00 0.00 +0.045 S ATOM 22 O LIG 1 2.437 -0.314 -2.934 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.872 1.487 -1.220 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 4.573 -0.537 -1.402 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 5.154 -0.168 -0.050 0.00 0.00 +0.014 C ATOM 26 C LIG 1 6.590 -0.705 0.205 0.00 0.00 +0.023 C ATOM 27 C LIG 1 6.180 -1.039 1.652 0.00 0.00 +0.051 C ATOM 28 C LIG 1 4.709 -0.981 1.199 0.00 0.00 +0.023 C BRANCH 27 29 ATOM 29 N LIG 1 6.473 0.106 2.513 0.00 0.00 -0.327 NA ATOM 30 H LIG 1 6.161 1.014 2.170 0.00 0.00 +0.118 HD ATOM 31 H LIG 1 6.093 0.019 3.456 0.00 0.00 +0.118 HD ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 7