REMARK Name = BDB001439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.958 -0.858 -0.518 0.00 0.00 -0.275 N ATOM 2 C LIG 1 1.261 0.429 -0.458 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -0.063 0.231 -1.209 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.246 0.832 -2.275 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.051 -0.586 -0.650 0.00 0.00 -0.268 N ATOM 6 C LIG 1 -0.907 -1.303 0.583 0.00 0.00 +0.049 A ATOM 7 C LIG 1 0.299 -1.881 1.024 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.362 -2.553 2.264 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -0.762 -2.653 3.074 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -1.965 -2.108 2.652 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -0.646 -3.626 4.902 0.00 0.00 -0.044 I ATOM 12 C LIG 1 -2.034 -1.451 1.418 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.543 -1.955 0.219 0.00 0.00 +0.250 C ATOM 14 O LIG 1 2.195 -2.999 0.272 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 1.163 1.103 0.913 0.00 0.00 -0.018 A ATOM 16 C LIG 1 0.166 2.064 1.166 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.081 2.702 2.407 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.007 2.408 3.403 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.900 3.192 4.930 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.025 1.492 3.163 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.109 0.854 1.923 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 2.860 -0.591 -2.854 0.00 0.00 +0.033 C ATOM 23 C LIG 1 3.144 -1.000 -1.398 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 4.379 -0.353 -0.769 0.00 0.00 -0.007 A ATOM 25 C LIG 1 5.189 -1.064 0.148 0.00 0.00 +0.031 A ATOM 26 C LIG 1 6.351 -0.457 0.651 0.00 0.00 +0.043 A ATOM 27 C LIG 1 6.657 0.866 0.343 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 8.065 1.598 1.008 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 5.836 1.594 -0.505 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.710 0.987 -1.063 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 N LIG 1 4.998 -2.429 0.413 0.00 0.00 -0.358 N ATOM 32 H LIG 1 4.028 -2.756 0.348 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 5.429 -2.763 1.268 0.00 0.00 +0.142 HD ENDBRANCH 25 31 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.340 -0.638 -1.365 0.00 0.00 +0.129 C BRANCH 34 35 ATOM 35 C LIG 1 -3.198 0.635 -1.170 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 N LIG 1 -4.521 0.565 -1.816 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -5.213 1.873 -1.791 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -6.240 1.999 -0.654 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -7.271 1.004 -0.703 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -6.876 -0.183 -1.404 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -5.380 -0.489 -1.232 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 7