REMARK Name = BDB017864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.022 -0.375 0.799 0.00 0.00 -0.257 N ATOM 2 C LIG 1 0.309 0.476 -0.150 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.128 0.146 0.146 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.202 -0.813 1.148 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.403 -1.316 1.619 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.604 -0.835 1.060 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.521 0.137 0.032 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.289 0.626 -0.412 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.256 1.553 -1.376 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.166 -1.142 1.567 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.442 -1.942 2.440 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.660 0.141 -1.611 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.531 -1.175 -2.106 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.861 -1.488 -3.428 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.315 -0.488 -4.281 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.728 -0.872 -5.907 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.438 0.822 -3.826 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.111 1.133 -2.502 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.952 -1.388 1.519 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -6.022 -0.301 1.686 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -5.427 -2.468 0.541 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -4.792 -1.997 2.805 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -5.634 -2.417 3.045 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 2.468 -0.388 0.943 0.00 0.00 +0.146 C BRANCH 24 28 ATOM 25 C LIG 1 4.364 -3.212 -1.721 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.545 -1.842 -1.910 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.946 -0.928 -1.038 0.00 0.00 +0.006 A ATOM 28 C LIG 1 3.153 -1.376 0.029 0.00 0.00 -0.030 A ATOM 29 C LIG 1 2.993 -2.756 0.219 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.592 -3.669 -0.652 0.00 0.00 +0.017 A BRANCH 25 32 ATOM 31 C LIG 1 5.458 -4.929 -3.388 0.00 0.00 +0.009 C ATOM 32 C LIG 1 4.963 -4.146 -2.623 0.00 0.00 -0.070 C ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 O LIG 1 0.602 1.852 0.108 0.00 0.00 -0.347 OA BRANCH 33 34 ATOM 34 C LIG 1 0.394 2.335 1.435 0.00 0.00 +0.172 C BRANCH 34 35 ATOM 35 C LIG 1 0.559 3.846 1.483 0.00 0.00 +0.017 C ATOM 36 C LIG 1 1.598 4.512 0.598 0.00 0.00 +0.012 C ATOM 37 C LIG 1 0.136 4.674 0.281 0.00 0.00 +0.012 C BRANCH 35 38 ATOM 38 C LIG 1 0.316 4.432 2.851 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 1.302 3.939 3.746 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 1.157 4.384 4.598 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11