REMARK Name = BDB007426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.386 -0.160 -0.542 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.729 1.119 -1.152 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.355 2.373 -0.555 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -1.941 3.127 -1.575 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.592 4.322 -1.347 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -2.651 4.763 -0.029 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -2.076 4.020 1.010 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -2.153 4.465 2.272 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -3.273 5.919 0.243 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.754 2.502 -2.794 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.052 2.854 -3.693 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.423 2.812 0.759 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.015 1.333 -2.664 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.649 0.643 -3.601 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.802 0.917 -0.945 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.858 -0.136 0.167 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.251 -1.034 -0.228 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.449 -1.682 0.536 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.617 2.190 -0.768 0.00 0.00 -0.040 A ATOM 20 C LIG 1 2.061 2.654 0.479 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.805 3.834 0.573 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.336 4.381 2.115 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 3.121 4.567 -0.566 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.693 4.117 -1.812 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.949 2.939 -1.912 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.138 -0.983 0.338 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.273 -0.568 -0.319 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.244 0.215 -0.958 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.142 -1.967 1.083 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.521 -1.301 -0.218 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.244 -0.997 1.093 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.568 -1.749 1.198 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.358 -3.166 1.135 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 5.621 -3.389 1.734 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.296 -1.437 2.510 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 8.532 -2.148 2.548 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.344 -3.025 2.156 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.459 -0.841 -1.417 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.318 -2.001 -0.795 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -4.407 -2.342 -1.836 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -2.448 -3.256 -0.589 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -3.960 -1.513 0.540 0.00 0.00 +0.009 C BRANCH 42 44 ATOM 43 C LIG 1 -5.717 -1.482 2.330 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -5.183 -2.261 1.119 0.00 0.00 -0.017 C ATOM 45 C LIG 1 -4.888 -3.697 1.545 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12