REMARK Name = BDB001429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.281 -0.099 -1.741 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -0.370 0.230 -0.741 0.00 0.00 +0.245 C ATOM 3 N LIG 1 -0.114 -0.341 0.509 0.00 0.00 -0.268 N ATOM 4 C LIG 1 -0.790 0.017 1.722 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.154 0.358 1.788 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -2.751 0.715 3.015 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -1.998 0.746 4.182 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -0.656 0.397 4.146 0.00 0.00 +0.016 A ATOM 9 I LIG 1 -2.882 1.294 5.976 0.00 0.00 -0.044 I ATOM 10 C LIG 1 -3.095 0.243 0.651 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -4.190 -0.275 0.863 0.00 0.00 -0.270 OA ATOM 12 N LIG 1 -2.730 0.735 -0.588 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -0.066 0.027 2.931 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.425 1.341 -0.858 0.00 0.00 +0.193 C ENDROOT BRANCH 14 15 ATOM 15 C LIG 1 -1.127 2.638 -0.103 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -2.168 3.485 0.320 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.895 4.679 0.993 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.577 5.054 1.232 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.240 6.520 2.064 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.471 4.252 0.790 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.198 3.057 0.116 0.00 0.00 +0.007 A ENDBRANCH 14 15 BRANCH 3 22 ATOM 22 C LIG 1 0.997 -1.307 0.568 0.00 0.00 +0.129 C BRANCH 22 23 ATOM 23 C LIG 1 2.389 -0.640 0.483 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 N LIG 1 3.496 -1.559 0.803 0.00 0.00 -0.296 NA ATOM 25 C LIG 1 4.793 -0.848 0.878 0.00 0.00 +0.112 C ATOM 26 C LIG 1 5.652 -0.997 -0.388 0.00 0.00 +0.175 C ATOM 27 O LIG 1 5.974 -2.360 -0.690 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 4.984 -3.289 -0.228 0.00 0.00 +0.175 C ATOM 29 C LIG 1 3.576 -2.676 -0.168 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 BRANCH 12 30 ATOM 30 C LIG 1 -3.607 0.484 -1.730 0.00 0.00 +0.147 C BRANCH 30 31 ATOM 31 C LIG 1 -3.169 -0.715 -2.532 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.543 -0.550 -3.772 0.00 0.00 +0.129 A ATOM 33 F LIG 1 -2.353 0.683 -4.260 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -2.100 -1.640 -4.514 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -2.285 -2.923 -4.010 0.00 0.00 +0.044 A ATOM 36 CL LIG 1 -1.740 -4.282 -4.913 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -2.911 -3.117 -2.779 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.352 -2.016 -2.041 0.00 0.00 +0.009 A ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 6