REMARK Name = BDB036044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.580 0.635 1.251 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -0.698 0.648 -0.312 0.00 0.00 +0.064 C ATOM 3 C LIG 1 -2.116 0.065 -0.607 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.216 -0.517 -1.990 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -2.987 0.330 -2.789 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -3.145 0.091 -4.142 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.557 -1.054 -4.679 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.806 -1.926 -3.877 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -2.747 -1.399 -6.356 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.479 1.476 -2.104 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -2.913 2.274 -2.390 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -1.624 -1.655 -2.519 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.262 1.108 -0.686 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.242 -0.941 0.560 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.761 -0.162 1.714 0.00 0.00 -0.299 NA ATOM 16 H LIG 1 -2.496 0.437 2.084 0.00 0.00 +0.123 HD ATOM 17 C LIG 1 -0.619 1.974 1.993 0.00 0.00 +0.038 C ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.211 1.849 -1.114 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.770 1.651 -2.106 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.267 0.419 -2.300 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.254 2.705 -2.884 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.471 2.436 -4.071 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.763 3.992 -2.692 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.211 4.215 -1.721 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.692 3.156 -0.942 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.887 0.544 1.234 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.787 1.417 0.727 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.744 -0.118 1.653 0.00 0.00 +0.238 C ATOM 29 O LIG 1 0.737 -1.188 2.256 0.00 0.00 -0.273 OA BRANCH 26 31 ATOM 30 C LIG 1 4.201 0.977 0.753 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.234 0.134 1.347 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.640 -1.040 1.982 0.00 0.00 +0.028 A ATOM 33 C LIG 1 4.995 -1.376 2.037 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.956 -0.532 1.472 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.558 0.643 0.820 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.385 -0.930 1.562 0.00 0.00 +0.242 C ATOM 37 O LIG 1 7.722 -2.100 1.682 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.316 0.072 1.545 0.00 0.00 -0.325 N ATOM 39 H LIG 1 9.264 -0.220 1.750 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.071 1.024 1.776 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.593 2.837 -0.691 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.699 2.106 0.142 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 14 43 ATOM 43 C LIG 1 -3.638 -1.550 0.800 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -3.714 -2.825 1.692 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.963 -4.000 1.041 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.201 -3.219 1.823 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.155 -2.588 3.103 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 14 43 TORSDOF 7