REMARK Name = BDB019223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.592 0.173 0.969 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.975 -1.059 0.245 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.220 -2.264 1.121 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.488 -2.782 0.842 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.995 -3.891 1.484 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.181 -4.495 2.443 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.902 -3.989 2.739 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.753 -5.883 3.284 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.124 -2.014 -0.122 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.067 -2.143 -0.459 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.411 -2.861 2.075 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.335 -0.938 -0.522 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.669 -0.077 -1.321 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.224 -1.224 -0.724 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.531 0.224 -1.155 0.00 0.00 +0.084 C ATOM 16 C LIG 1 1.969 0.561 -1.065 0.00 0.00 +0.116 A ATOM 17 N LIG 1 3.076 0.114 -1.598 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.066 0.889 -1.016 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.530 1.814 -0.111 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.307 2.713 0.619 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.691 2.659 0.408 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.264 1.743 -0.492 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.453 0.850 -1.212 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.204 1.566 -0.182 0.00 0.00 -0.326 N ATOM 25 C LIG 1 1.018 2.078 0.462 0.00 0.00 +0.143 C ATOM 26 C LIG 1 -0.104 1.127 -0.034 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 0.099 -2.280 -1.812 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -0.502 -2.057 -3.059 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.009 -0.852 -3.351 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -0.601 -3.077 -4.010 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.353 -2.784 -5.533 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.099 -4.346 -3.735 0.00 0.00 +0.023 A ATOM 33 C LIG 1 0.503 -4.593 -2.504 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.600 -3.572 -1.555 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 7.734 1.673 -0.721 0.00 0.00 +0.339 C ATOM 36 O LIG 1 8.264 0.880 -1.483 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.381 2.602 0.028 0.00 0.00 -0.464 OA ATOM 38 C LIG 1 9.800 2.592 -0.138 0.00 0.00 +0.280 C ENDBRANCH 35 37 ENDBRANCH 22 35 BRANCH 1 39 ATOM 39 C LIG 1 -1.374 0.680 2.088 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 -4.828 1.905 0.988 0.00 0.00 +0.121 A ATOM 41 C LIG 1 -3.440 1.794 1.108 0.00 0.00 +0.050 A ATOM 42 C LIG 1 -2.870 0.820 1.942 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -3.724 -0.008 2.690 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -5.109 0.126 2.599 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -5.657 1.084 1.751 0.00 0.00 +0.045 A BRANCH 40 46 ATOM 46 O LIG 1 -5.470 2.807 0.185 0.00 0.00 -0.492 OA BRANCH 46 48 ATOM 47 C LIG 1 -5.789 3.799 -1.959 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -4.795 3.114 -1.038 0.00 0.00 +0.225 C ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 7