REMARK Name = BDB011508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.882 -0.130 0.812 0.00 0.00 -0.262 N ATOM 2 C LIG 1 -1.379 -1.502 0.697 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.655 -2.698 0.905 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -1.246 -3.964 0.675 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.579 -4.108 0.307 0.00 0.00 -0.047 A ATOM 6 C LIG 1 -3.327 -2.956 0.153 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -3.167 -5.460 0.046 0.00 0.00 +0.044 C ATOM 8 O LIG 1 0.634 -2.889 1.318 0.00 0.00 -0.488 OA ATOM 9 C LIG 1 1.207 -1.859 2.096 0.00 0.00 +0.261 C ATOM 10 C LIG 1 1.542 -0.722 1.171 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -2.739 -1.698 0.356 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.384 0.259 1.262 0.00 0.00 +0.244 C ATOM 13 O LIG 1 0.601 1.403 1.694 0.00 0.00 -0.273 OA ENDROOT BRANCH 10 14 ATOM 14 N LIG 1 2.777 -0.042 1.569 0.00 0.00 -0.300 N ATOM 15 H LIG 1 2.762 0.434 2.472 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 3.468 0.712 0.631 0.00 0.00 +0.233 C ATOM 17 O LIG 1 3.290 0.617 -0.579 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 4.464 1.702 1.279 0.00 0.00 +0.166 C BRANCH 18 19 ATOM 19 N LIG 1 3.806 2.259 2.500 0.00 0.00 -0.318 NA ATOM 20 H LIG 1 2.905 2.657 2.209 0.00 0.00 +0.119 HD ATOM 21 H LIG 1 4.353 3.062 2.814 0.00 0.00 +0.119 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 5.791 0.961 1.573 0.00 0.00 +0.137 C ATOM 23 C LIG 1 6.693 1.694 2.563 0.00 0.00 +0.040 C BRANCH 22 24 ATOM 24 O LIG 1 6.535 0.839 0.355 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 7.273 0.228 0.520 0.00 0.00 +0.210 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 16 18 ENDBRANCH 10 14 BRANCH 1 26 ATOM 26 C LIG 1 -1.800 1.016 0.561 0.00 0.00 +0.153 C BRANCH 26 28 ATOM 27 C LIG 1 -3.712 1.405 -1.058 0.00 0.00 +0.125 A ATOM 28 C LIG 1 -2.318 1.202 -0.874 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.452 1.231 -2.017 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -2.030 1.313 -3.312 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -1.225 1.295 -4.464 0.00 0.00 +0.023 A ATOM 32 C LIG 1 0.160 1.228 -4.362 0.00 0.00 +0.018 A ATOM 33 C LIG 1 0.759 1.197 -3.115 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 1.223 1.210 -5.923 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -3.414 1.429 -3.455 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -0.039 1.210 -1.966 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -4.246 1.498 -2.342 0.00 0.00 +0.046 A BRANCH 27 39 ATOM 38 C LIG 1 -5.839 1.853 -0.052 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -4.474 1.476 0.082 0.00 0.00 -0.495 OA ENDBRANCH 27 39 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 8