REMARK Name = BDB040337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.352 -2.065 -0.559 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.280 -0.820 -0.637 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.171 0.311 -0.666 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.725 -1.075 -0.693 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.933 -2.447 -0.653 0.00 0.00 -0.004 A ATOM 6 C LIG 1 3.221 -2.945 -0.688 0.00 0.00 +0.024 A ATOM 7 C LIG 1 4.290 -2.046 -0.767 0.00 0.00 +0.020 A ATOM 8 C LIG 1 4.070 -0.649 -0.815 0.00 0.00 -0.032 A ATOM 9 BR LIG 1 3.558 -4.801 -0.629 0.00 0.00 -0.050 Br ATOM 10 C LIG 1 2.759 -0.157 -0.771 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.623 -3.150 -0.570 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.080 -1.454 -0.367 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -2.680 -1.254 -0.434 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.751 -2.305 -0.481 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.252 -3.612 -0.445 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.623 -3.853 -0.368 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.521 -2.788 -0.330 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -5.112 -0.217 -0.311 0.00 0.00 +0.080 C ATOM 19 C LIG 1 -4.815 0.980 -1.259 0.00 0.00 +0.177 C ATOM 20 O LIG 1 -6.213 1.055 -1.643 0.00 0.00 -0.378 OA ATOM 21 C LIG 1 -6.383 -0.325 -1.211 0.00 0.00 +0.177 C BRANCH 18 22 ATOM 22 C LIG 1 -5.312 0.213 1.153 0.00 0.00 +0.248 C ATOM 23 F LIG 1 -4.300 1.075 1.479 0.00 0.00 -0.236 F BRANCH 22 26 ATOM 24 C LIG 1 -6.097 3.256 1.450 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.953 2.116 1.631 0.00 0.00 -0.318 N ATOM 26 C LIG 1 -6.639 0.786 1.518 0.00 0.00 +0.168 A ATOM 27 N LIG 1 -7.716 0.079 1.811 0.00 0.00 -0.132 NA ATOM 28 N LIG 1 -8.741 0.947 2.089 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.270 2.165 1.975 0.00 0.00 +0.224 A ENDBRANCH 22 26 ENDBRANCH 18 22 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 30 ATOM 30 C LIG 1 5.246 0.300 -0.882 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 N LIG 1 5.933 0.347 0.410 0.00 0.00 -0.307 NA ATOM 32 H LIG 1 5.234 0.511 1.136 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 7.042 1.315 0.417 0.00 0.00 +0.017 C ATOM 34 C LIG 1 7.487 1.491 1.901 0.00 0.00 +0.022 C ATOM 35 C LIG 1 7.485 3.015 1.653 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.487 2.765 0.502 0.00 0.00 +0.022 C ATOM 37 C LIG 1 8.166 1.011 -0.557 0.00 0.00 +0.027 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7