REMARK Name = BDB030221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.310 1.133 -0.385 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.269 0.285 0.206 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.578 0.223 -0.746 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.640 1.156 -1.151 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.930 2.082 -1.480 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.267 -0.733 -0.038 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.293 -0.422 -1.153 0.00 0.00 -0.016 A ATOM 8 C LIG 1 4.942 -0.533 -0.777 0.00 0.00 +0.024 A ATOM 9 C LIG 1 3.985 0.413 -1.185 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.389 1.486 -1.978 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.498 2.408 -2.377 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.723 1.612 -2.360 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.226 2.934 -3.344 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.668 0.668 -1.954 0.00 0.00 +0.031 A BRANCH 7 18 ATOM 15 C LIG 1 10.678 -1.527 1.035 0.00 0.00 +0.044 C ATOM 16 C LIG 1 9.433 -1.971 0.325 0.00 0.00 -0.050 A ATOM 17 C LIG 1 8.477 -1.029 -0.085 0.00 0.00 +0.012 A ATOM 18 C LIG 1 7.285 -1.421 -0.720 0.00 0.00 -0.018 A ATOM 19 C LIG 1 7.068 -2.792 -0.926 0.00 0.00 +0.008 A ATOM 20 C LIG 1 8.007 -3.739 -0.510 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.182 -3.330 0.118 0.00 0.00 +0.003 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 S LIG 1 0.066 2.514 0.592 0.00 0.00 +0.047 S ATOM 23 O LIG 1 0.761 3.602 -0.066 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 0.390 2.130 1.947 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.720 2.768 0.426 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -2.104 4.087 1.098 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 C LIG 1 -2.548 1.546 0.898 0.00 0.00 +0.032 C ATOM 28 C LIG 1 -3.918 1.532 0.198 0.00 0.00 +0.116 C ATOM 29 N LIG 1 -4.738 0.396 0.605 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -5.690 -0.064 -0.301 0.00 0.00 +0.403 C ATOM 31 O LIG 1 -5.744 0.305 -1.468 0.00 0.00 -0.226 OA ATOM 32 C LIG 1 -4.888 0.169 2.040 0.00 0.00 +0.111 C ATOM 33 C LIG 1 -3.550 0.198 2.768 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -2.752 1.453 2.420 0.00 0.00 +0.008 C BRANCH 30 35 ATOM 35 O LIG 1 -6.542 -0.961 0.257 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.604 -1.573 -0.519 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -8.317 -2.507 0.471 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.609 -0.527 -1.013 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.040 -2.417 -1.667 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 8