REMARK Name = BDB030048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.492 0.411 1.432 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.539 1.416 1.241 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 1.490 -0.446 1.003 0.00 0.00 +0.262 C ATOM 4 O LIG 1 1.298 -1.657 0.915 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.806 0.145 0.643 0.00 0.00 +0.075 A ATOM 6 C LIG 1 3.042 1.519 0.658 0.00 0.00 +0.154 A ATOM 7 F LIG 1 2.065 2.373 1.004 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.296 2.021 0.311 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.591 3.719 0.335 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 5.330 1.158 -0.058 0.00 0.00 +0.033 A ATOM 11 C LIG 1 5.116 -0.225 -0.083 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.849 -0.719 0.271 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 6.166 -1.160 -0.459 0.00 0.00 +0.089 A ATOM 14 N LIG 1 6.026 -2.525 -0.343 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 7.155 -3.038 -0.775 0.00 0.00 +0.199 A ATOM 16 N LIG 1 8.022 -2.061 -1.166 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.344 -2.280 -1.694 0.00 0.00 +0.150 C ATOM 18 C LIG 1 7.410 -0.854 -0.973 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.924 -0.175 1.455 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.882 -1.193 1.276 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -1.979 0.551 0.318 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.998 -0.321 -0.834 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.585 1.942 0.217 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.529 0.431 1.204 0.00 0.00 +0.191 C BRANCH 24 27 ATOM 25 C LIG 1 -6.041 1.467 -1.608 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -5.230 0.502 -0.733 0.00 0.00 -0.007 C ATOM 27 C LIG 1 -4.668 1.217 0.524 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.794 1.464 1.544 0.00 0.00 +0.086 C ATOM 29 N LIG 1 -6.461 0.217 1.918 0.00 0.00 -0.316 NA ATOM 30 H LIG 1 -7.179 0.416 2.615 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -7.093 -0.411 0.756 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -6.074 -0.722 -0.340 0.00 0.00 +0.019 C ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6