REMARK Name = BDB050214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.308 -1.229 0.614 0.00 0.00 -0.271 N ATOM 2 C LIG 1 2.271 -2.408 1.376 0.00 0.00 +0.220 C ATOM 3 O LIG 1 3.256 -3.036 1.768 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.899 -2.978 1.701 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -0.156 -1.898 1.893 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -1.472 -2.458 2.436 0.00 0.00 +0.075 C ATOM 7 S LIG 1 -2.813 -2.687 1.251 0.00 0.00 -0.139 S ATOM 8 C LIG 1 -2.792 -1.050 0.348 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.102 -0.299 0.582 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -4.849 -0.308 -0.605 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.086 0.291 -0.740 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -6.611 0.938 0.374 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.892 0.966 1.578 0.00 0.00 +0.016 A ATOM 14 N LIG 1 -4.181 -0.990 -1.605 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -4.515 -1.141 -2.545 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -4.636 0.348 1.688 0.00 0.00 +0.025 A ATOM 17 BR LIG 1 -3.769 0.455 3.363 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -1.488 -0.200 0.544 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -2.960 -1.469 -1.163 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -2.180 -2.106 -1.856 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -0.222 -1.105 0.578 0.00 0.00 +0.021 C ATOM 22 C LIG 1 1.121 -0.362 0.484 0.00 0.00 +0.118 C ENDROOT BRANCH 18 23 ATOM 23 C LIG 1 -1.408 1.000 -0.406 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -1.779 2.273 0.062 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.739 3.388 -0.778 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -1.327 3.244 -2.099 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -1.274 4.751 -3.237 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -0.954 1.995 -2.585 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -0.995 0.881 -1.743 0.00 0.00 +0.005 A ENDBRANCH 18 23 BRANCH 1 33 ATOM 30 C LIG 1 6.002 0.321 -0.933 0.00 0.00 +0.120 A ATOM 31 C LIG 1 5.850 -1.039 -0.678 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.648 -1.546 -0.167 0.00 0.00 +0.027 A ATOM 33 C LIG 1 3.561 -0.708 0.110 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.729 0.661 -0.163 0.00 0.00 +0.027 A ATOM 35 C LIG 1 4.933 1.171 -0.674 0.00 0.00 +0.047 A BRANCH 30 37 ATOM 36 C LIG 1 7.426 2.065 -1.691 0.00 0.00 +0.277 C ATOM 37 O LIG 1 7.221 0.683 -1.431 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 1 33 TORSDOF 3