REMARK Name = BDB011512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.976 0.264 0.085 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.905 -0.833 -0.037 0.00 0.00 +0.244 C ATOM 3 O LIG 1 1.241 -1.984 -0.343 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.409 -0.486 0.284 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.790 0.867 0.543 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -0.296 1.912 -0.253 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -0.696 3.232 -0.048 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -1.581 3.534 0.985 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -2.090 2.515 1.802 0.00 0.00 +0.057 A ATOM 10 O LIG 1 0.471 1.657 -1.357 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 -1.681 1.187 1.574 0.00 0.00 +0.039 A ATOM 12 C LIG 1 1.816 1.318 -1.011 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.429 0.260 0.459 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.293 -0.380 0.035 0.00 0.00 -0.300 N ATOM 15 H LIG 1 3.294 -1.375 -0.170 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 4.410 1.446 0.797 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.748 -0.558 0.387 0.00 0.00 +0.137 C ATOM 18 C LIG 1 5.594 -1.980 0.920 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 8.096 0.048 0.617 0.00 0.00 +0.101 C ATOM 20 N LIG 1 6.768 0.140 1.204 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 6.496 1.129 1.267 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 9 22 ATOM 22 C LIG 1 -3.033 2.832 2.937 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -3.700 4.009 2.772 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -3.994 1.883 3.114 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -2.384 2.933 4.129 0.00 0.00 -0.166 F ENDBRANCH 9 22 BRANCH 4 26 ATOM 26 C LIG 1 -1.405 -1.566 0.419 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -2.717 -1.329 -0.328 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.746 -1.232 -1.757 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -3.979 -0.956 -2.399 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -4.049 -0.840 -3.798 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -2.911 -1.003 -4.580 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -1.693 -1.286 -3.984 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -3.024 -0.834 -6.459 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.141 -0.803 -1.638 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.116 -0.937 -0.252 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -1.617 -1.406 -2.593 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -3.919 -1.208 0.409 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -3.822 -1.369 1.770 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -5.011 -1.228 2.542 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 7