REMARK Name = BDB050743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.547 -0.349 -1.232 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -0.512 -1.063 -2.425 0.00 0.00 +0.170 A ATOM 3 F LIG 1 0.351 -0.742 -3.400 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.380 -2.131 -2.607 0.00 0.00 +0.159 A ATOM 5 F LIG 1 -1.341 -2.842 -3.742 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -2.298 -2.485 -1.619 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -2.374 -1.750 -0.426 0.00 0.00 -0.038 A ATOM 8 C LIG 1 -1.480 -0.683 -0.237 0.00 0.00 +0.020 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 -0.211 1.869 -0.695 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.331 0.814 -1.019 0.00 0.00 +0.250 C ATOM 11 N LIG 1 1.706 0.676 -1.182 0.00 0.00 -0.294 N ATOM 12 C LIG 1 2.540 1.861 -0.949 0.00 0.00 +0.127 C ATOM 13 C LIG 1 3.127 1.845 0.478 0.00 0.00 +0.124 C ATOM 14 N LIG 1 3.846 0.573 0.750 0.00 0.00 -0.327 N ATOM 15 C LIG 1 3.007 -0.625 0.484 0.00 0.00 +0.124 C ATOM 16 C LIG 1 2.428 -0.586 -0.950 0.00 0.00 +0.127 C BRANCH 14 17 ATOM 17 C LIG 1 5.212 0.456 0.485 0.00 0.00 +0.030 A ATOM 18 C LIG 1 5.940 1.394 -0.263 0.00 0.00 +0.024 A ATOM 19 C LIG 1 7.314 1.246 -0.501 0.00 0.00 +0.017 A ATOM 20 C LIG 1 7.994 0.156 0.025 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 9.845 -0.045 -0.291 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 7.314 -0.780 0.792 0.00 0.00 +0.017 A ATOM 23 C LIG 1 5.942 -0.622 1.020 0.00 0.00 +0.024 A ENDBRANCH 14 17 ENDBRANCH 1 10 BRANCH 7 24 ATOM 24 C LIG 1 -3.364 -2.153 0.646 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 C LIG 1 -4.036 -0.980 1.347 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -5.120 -0.226 0.666 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -5.684 0.841 1.362 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -6.708 1.605 0.790 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -7.170 1.298 -0.488 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.610 0.231 -1.190 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.192 1.159 2.712 0.00 0.00 +0.272 A ATOM 32 O LIG 1 -5.666 2.081 3.366 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 -4.182 0.361 3.191 0.00 0.00 -0.242 N ATOM 34 H LIG 1 -3.828 0.571 4.119 0.00 0.00 +0.192 HD ATOM 35 C LIG 1 -5.588 -0.532 -0.618 0.00 0.00 +0.010 A ATOM 36 N LIG 1 -3.608 -0.684 2.539 0.00 0.00 -0.175 NA ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 4