REMARK Name = BDB018054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.139 0.190 0.725 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.439 1.236 0.116 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.735 1.875 -0.885 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.192 1.535 0.921 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.070 1.404 0.053 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.964 0.418 0.846 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.989 -0.278 -0.018 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.272 0.044 0.431 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.414 -0.438 -0.173 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.242 -1.277 -1.274 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.961 -1.615 -1.743 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.628 -1.918 -2.071 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.202 0.874 1.540 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.991 1.232 2.059 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.818 -1.113 -1.111 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.962 -0.483 1.486 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.884 1.148 1.890 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.534 1.820 2.850 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.114 0.415 1.952 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.508 -0.207 1.962 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.723 2.705 -0.389 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.285 2.787 -1.674 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.219 1.720 -2.486 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.917 3.949 -2.122 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.612 4.022 -3.695 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.000 5.060 -1.287 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.455 5.000 -0.005 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.824 3.833 0.441 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 33 ATOM 29 C LIG 1 5.137 -0.625 -1.412 0.00 0.00 +0.136 A ATOM 30 C LIG 1 5.796 -1.555 -0.596 0.00 0.00 +0.100 A ATOM 31 C LIG 1 5.247 -1.889 0.649 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.051 -1.307 1.079 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.367 -0.381 0.281 0.00 0.00 +0.040 A ATOM 34 C LIG 1 3.929 -0.058 -0.966 0.00 0.00 +0.070 A BRANCH 29 36 ATOM 35 C LIG 1 5.140 0.706 -3.406 0.00 0.00 +0.277 C ATOM 36 O LIG 1 5.728 -0.315 -2.609 0.00 0.00 -0.494 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 C LIG 1 7.059 -2.208 -1.035 0.00 0.00 +0.340 C ATOM 38 O LIG 1 7.445 -2.425 -2.167 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.817 -2.575 0.020 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.616 -2.953 -0.405 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 41 ATOM 41 C LIG 1 -1.444 -1.357 2.562 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.073 -2.599 2.006 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.257 -3.594 1.215 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.743 -3.952 2.590 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7