REMARK Name = BDB023229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.978 -2.572 -0.997 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.094 -1.596 -0.724 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.318 -3.096 -0.926 0.00 0.00 +0.298 C ATOM 4 O LIG 1 0.583 -4.281 -1.061 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.302 -2.070 -0.659 0.00 0.00 +0.192 A ATOM 6 O LIG 1 0.890 -0.773 -0.480 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.001 -0.028 -0.228 0.00 0.00 +0.138 A ATOM 8 C LIG 1 3.133 -0.829 -0.242 0.00 0.00 +0.021 A ATOM 9 C LIG 1 4.377 -0.229 0.007 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.417 1.154 0.256 0.00 0.00 +0.024 A ATOM 11 C LIG 1 3.257 1.948 0.252 0.00 0.00 +0.034 A ATOM 12 C LIG 1 2.012 1.344 0.015 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.676 -2.142 -0.522 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 3.338 3.333 0.516 0.00 0.00 -0.318 N ATOM 15 C LIG 1 4.472 4.195 0.334 0.00 0.00 +0.182 C ATOM 16 C LIG 1 3.507 5.392 0.399 0.00 0.00 +0.279 C ATOM 17 F LIG 1 3.437 6.040 1.588 0.00 0.00 -0.202 F ATOM 18 F LIG 1 3.674 6.344 -0.550 0.00 0.00 -0.202 F ATOM 19 C LIG 1 2.405 4.353 0.127 0.00 0.00 +0.182 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -2.319 -3.525 -0.795 0.00 0.00 +0.078 S ATOM 21 O LIG 1 -2.503 -4.302 -2.002 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -2.264 -4.136 0.516 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -3.537 -1.179 0.029 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -3.648 -2.347 -0.730 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -4.822 -2.612 -1.446 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -5.879 -1.703 -1.405 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -5.763 -0.529 -0.659 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -4.590 -0.262 0.051 0.00 0.00 +0.047 A BRANCH 23 29 ATOM 29 O LIG 1 -2.367 -0.876 0.672 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 -1.126 -0.992 2.704 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -2.516 -0.977 2.096 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 6