REMARK Name = BDB018059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.108 0.399 1.637 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 1.925 -0.154 0.553 0.00 0.00 +0.225 C ATOM 3 N LIG 1 2.934 -0.439 -0.382 0.00 0.00 -0.271 N ATOM 4 C LIG 1 2.541 -0.667 -1.772 0.00 0.00 +0.115 C ATOM 5 C LIG 1 1.202 -0.032 -2.112 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.125 -0.685 -1.264 0.00 0.00 +0.072 C ATOM 7 N LIG 1 -1.173 0.017 -1.359 0.00 0.00 -0.281 NA ATOM 8 C LIG 1 -1.789 -0.077 -0.003 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.905 0.917 0.223 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.072 0.233 0.573 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.258 0.880 0.848 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.255 2.273 0.761 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.093 2.980 0.405 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.705 3.144 1.089 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.849 -1.137 0.578 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.538 -1.846 0.780 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.903 2.299 0.129 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -0.580 0.102 0.934 0.00 0.00 +0.069 C ATOM 19 C LIG 1 -2.536 -1.441 0.231 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.080 -2.570 0.117 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.531 -0.698 0.219 0.00 0.00 +0.103 C ENDROOT BRANCH 3 22 ATOM 22 C LIG 1 4.344 -0.498 -0.043 0.00 0.00 +0.042 A ATOM 23 C LIG 1 5.295 -0.920 -0.994 0.00 0.00 +0.065 A ATOM 24 C LIG 1 6.654 -0.996 -0.679 0.00 0.00 +0.169 A ATOM 25 F LIG 1 7.524 -1.405 -1.615 0.00 0.00 -0.202 F ATOM 26 C LIG 1 7.117 -0.672 0.585 0.00 0.00 +0.188 A ATOM 27 C LIG 1 6.201 -0.269 1.540 0.00 0.00 +0.169 A ATOM 28 F LIG 1 6.610 0.041 2.780 0.00 0.00 -0.202 F ATOM 29 C LIG 1 4.836 -0.188 1.237 0.00 0.00 +0.065 A BRANCH 26 30 ATOM 30 O LIG 1 8.446 -0.752 0.888 0.00 0.00 -0.502 OA ATOM 31 H LIG 1 8.912 -1.059 0.088 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 3 22 BRANCH 18 32 ATOM 32 C LIG 1 -0.828 -0.207 2.404 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -1.149 0.849 3.276 0.00 0.00 +0.145 A ATOM 34 F LIG 1 -1.226 2.098 2.790 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -1.399 0.625 4.631 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 -1.802 1.932 5.677 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -1.334 -0.667 5.146 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -1.020 -1.730 4.300 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -0.770 -1.503 2.941 0.00 0.00 +0.007 A ENDBRANCH 18 32 BRANCH 7 40 ATOM 40 C LIG 1 -2.051 -0.458 -2.437 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.597 0.042 -3.778 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.490 1.522 -4.061 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.575 0.715 -4.714 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 7 40 TORSDOF 5