REMARK Name = BDB007431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.460 1.684 0.492 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.650 0.246 -0.067 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.080 0.023 -0.534 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.664 -1.027 0.180 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -4.994 -1.377 -0.016 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -5.734 -0.676 -0.973 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.149 0.371 -1.692 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.859 1.057 -2.598 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.380 -1.104 -1.238 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.744 -1.545 1.103 0.00 0.00 -0.209 N ATOM 11 C LIG 1 -2.892 -2.661 1.907 0.00 0.00 +0.229 C ATOM 12 O LIG 1 -2.529 -2.709 3.078 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -3.824 0.738 -1.468 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.513 -0.880 1.004 0.00 0.00 +0.239 C ATOM 15 O LIG 1 -0.474 -1.174 1.577 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -0.494 0.038 -1.091 0.00 0.00 +0.066 C ATOM 17 C LIG 1 0.530 1.135 -0.728 0.00 0.00 +0.150 C ATOM 18 N LIG 1 -0.258 2.246 -0.146 0.00 0.00 -0.301 NA ATOM 19 H LIG 1 -0.529 2.897 -0.879 0.00 0.00 +0.123 HD ENDROOT BRANCH 17 20 ATOM 20 C LIG 1 1.625 0.650 0.269 0.00 0.00 +0.233 C ATOM 21 N LIG 1 2.403 -0.443 -0.127 0.00 0.00 -0.297 N ATOM 22 C LIG 1 2.822 -0.660 -1.515 0.00 0.00 +0.127 C ATOM 23 C LIG 1 4.173 0.024 -1.780 0.00 0.00 +0.126 C ATOM 24 N LIG 1 5.186 -0.313 -0.771 0.00 0.00 -0.298 N ATOM 25 C LIG 1 6.519 -0.171 -1.145 0.00 0.00 +0.219 C ATOM 26 O LIG 1 6.877 0.063 -2.294 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 4.742 -0.252 0.635 0.00 0.00 +0.126 C ATOM 28 C LIG 1 3.385 -0.941 0.838 0.00 0.00 +0.127 C ATOM 29 O LIG 1 1.825 1.206 1.350 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 30 C LIG 1 7.548 -0.315 -0.077 0.00 0.00 +0.075 C ATOM 31 C LIG 1 8.886 -0.945 -0.400 0.00 0.00 +0.013 C ATOM 32 C LIG 1 7.906 -1.684 0.458 0.00 0.00 +0.013 C ENDBRANCH 25 30 ENDBRANCH 17 20 BRANCH 16 33 ATOM 33 C LIG 1 -0.900 -0.006 -2.562 0.00 0.00 -0.040 A ATOM 34 C LIG 1 -1.284 -1.246 -3.110 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -1.689 -1.345 -4.441 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -2.167 -2.871 -5.073 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -1.712 -0.218 -5.255 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -1.329 1.015 -4.732 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -0.927 1.121 -3.397 0.00 0.00 +0.004 A ENDBRANCH 16 33 BRANCH 11 40 ATOM 40 C LIG 1 -3.581 -3.847 1.302 0.00 0.00 +0.076 C ATOM 41 C LIG 1 -3.478 -5.203 1.967 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -4.780 -4.460 1.990 0.00 0.00 +0.013 C ENDBRANCH 11 40 BRANCH 1 43 ATOM 43 C LIG 1 -1.446 1.810 2.033 0.00 0.00 +0.026 C BRANCH 43 45 ATOM 44 C LIG 1 -1.612 3.065 4.192 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.521 3.236 2.660 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -0.275 4.083 2.355 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.774 3.992 2.186 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 6