REMARK Name = BDB030127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.061 2.454 3.608 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.163 2.159 4.581 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -1.138 2.083 2.822 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -2.181 1.663 3.315 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.997 2.140 1.355 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -0.452 3.252 0.719 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -0.075 4.327 1.432 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -0.314 3.254 -0.665 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 0.370 4.614 -1.473 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -0.724 2.150 -1.416 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -1.286 1.026 -0.789 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -1.432 1.037 0.604 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -1.674 -0.118 -1.598 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -1.466 -0.176 -2.960 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -1.929 -1.346 -3.339 0.00 0.00 +0.199 A ATOM 16 N LIG 1 -2.414 -2.053 -2.279 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -2.982 -3.375 -2.341 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -2.263 -1.285 -1.158 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 1.334 2.285 3.043 0.00 0.00 -0.106 NA ATOM 20 H LIG 1 1.940 3.112 3.032 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 2.190 0.874 3.483 0.00 0.00 +0.091 S ATOM 22 O LIG 1 3.564 1.262 3.719 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 1.405 0.210 4.507 0.00 0.00 -0.150 OA BRANCH 21 27 ATOM 24 C LIG 1 1.880 -1.467 -0.365 0.00 0.00 +0.138 A ATOM 25 C LIG 1 2.190 -0.112 -0.309 0.00 0.00 +0.158 A ATOM 26 N LIG 1 2.305 0.597 0.840 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 2.118 -0.106 1.990 0.00 0.00 +0.195 A ATOM 28 C LIG 1 1.798 -1.452 2.052 0.00 0.00 +0.052 A ATOM 29 C LIG 1 1.683 -2.137 0.845 0.00 0.00 +0.050 A BRANCH 24 31 ATOM 30 C LIG 1 1.950 -1.578 -2.732 0.00 0.00 +0.277 C ATOM 31 O LIG 1 1.738 -2.233 -1.486 0.00 0.00 -0.494 OA ENDBRANCH 24 31 ENDBRANCH 21 27 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6