REMARK Name = BDB026109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.713 -0.646 0.746 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.416 0.714 0.475 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.197 1.266 0.874 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.744 0.473 1.546 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.459 -0.873 1.785 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.335 -1.652 2.437 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.754 -1.433 1.392 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.877 -4.442 0.167 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.712 -3.402 -0.595 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.063 -3.196 -0.044 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.868 -4.398 0.074 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.165 -2.179 1.026 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.967 -2.595 2.270 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.804 -1.592 1.501 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.979 -1.148 0.362 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.929 -2.072 -0.795 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.990 1.052 2.003 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.208 0.654 1.485 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.180 1.341 2.061 0.00 0.00 +0.164 A ATOM 20 S LIG 1 3.678 2.467 3.263 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.046 2.038 2.966 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 5.611 1.178 1.772 0.00 0.00 +0.272 C ATOM 23 N LIG 1 6.018 0.806 0.467 0.00 0.00 -0.296 N ATOM 24 C LIG 1 5.091 0.710 -0.658 0.00 0.00 +0.132 C ATOM 25 O LIG 1 6.467 1.367 2.643 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.383 0.265 0.305 0.00 0.00 +0.076 C ATOM 27 C LIG 1 8.073 0.669 -1.004 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.547 0.255 -1.008 0.00 0.00 +0.002 C ATOM 29 C LIG 1 9.824 -1.029 -0.219 0.00 0.00 +0.000 C ATOM 30 C LIG 1 8.611 -1.948 -0.159 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.393 -1.268 0.475 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -2.423 1.430 -0.205 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.226 0.841 -0.419 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.417 2.747 -0.586 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.559 3.590 -0.356 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.648 3.127 -1.334 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -3.917 2.710 -2.701 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.050 3.127 -3.297 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.025 3.997 -2.586 0.00 0.00 +0.252 A ATOM 40 O LIG 1 -7.047 4.339 -3.169 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.680 4.357 -1.285 0.00 0.00 -0.318 N ATOM 42 C LIG 1 -6.565 5.231 -0.529 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -4.506 3.929 -0.685 0.00 0.00 +0.102 A BRANCH 37 44 ATOM 44 C LIG 1 -2.910 1.861 -3.412 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.204 1.708 -4.731 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.657 2.374 -3.354 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.861 0.611 -2.888 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7