REMARK Name = BDB005780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.378 0.314 0.177 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.158 1.575 0.703 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.769 1.517 1.954 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.695 2.594 2.838 0.00 0.00 +0.061 A ATOM 5 C LIG 1 0.014 3.693 2.389 0.00 0.00 +0.112 A ATOM 6 N LIG 1 0.594 3.766 1.168 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.404 0.322 2.147 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.511 2.732 0.290 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.206 -0.368 1.051 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.669 -1.616 0.781 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.832 -1.774 -0.126 0.00 0.00 +0.111 C ATOM 12 C LIG 1 -4.042 -2.334 0.645 0.00 0.00 +0.144 C ATOM 13 C LIG 1 -5.194 -2.226 -0.342 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -4.763 -1.098 -1.269 0.00 0.00 +0.253 C ATOM 15 F LIG 1 -5.700 -0.133 -1.353 0.00 0.00 -0.206 F ATOM 16 F LIG 1 -4.582 -1.591 -2.520 0.00 0.00 -0.206 F ATOM 17 O LIG 1 -3.822 -3.663 1.108 0.00 0.00 -0.373 OA ATOM 18 C LIG 1 -2.471 -3.842 1.590 0.00 0.00 +0.179 C ATOM 19 C LIG 1 -3.444 -0.538 -0.758 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.750 -2.526 1.960 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 21 ATOM 21 C LIG 1 0.187 4.897 3.238 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -0.516 5.070 4.370 0.00 0.00 -0.270 N ATOM 23 H LIG 1 -1.236 4.508 4.787 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -0.142 6.252 4.881 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -0.587 6.754 5.901 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 0.815 6.799 4.069 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 0.998 5.875 2.993 0.00 0.00 -0.053 NA ENDBRANCH 5 21 BRANCH 8 28 ATOM 28 C LIG 1 1.124 2.955 -1.007 0.00 0.00 +0.022 A ATOM 29 C LIG 1 2.510 3.121 -1.141 0.00 0.00 +0.033 A ATOM 30 C LIG 1 3.064 3.336 -2.399 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 4.761 3.510 -2.587 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 2.217 3.390 -3.494 0.00 0.00 +0.130 A ATOM 33 N LIG 1 0.872 3.253 -3.411 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 0.362 3.065 -2.170 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 1 35 ATOM 35 C LIG 1 0.210 -0.255 -1.024 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 4.385 -3.869 -1.219 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.137 -3.164 -1.753 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.503 -1.764 -2.274 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.283 -0.853 -2.312 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.708 -0.605 -0.901 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.976 -1.794 0.045 0.00 0.00 +0.005 C ATOM 42 C LIG 1 2.016 -3.126 -0.697 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 5