REMARK Name = BDB040880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.638 1.319 0.562 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.314 0.165 0.149 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.685 -1.016 -0.199 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.715 -1.953 -0.421 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.916 -1.394 -0.255 0.00 0.00 -0.175 NA ATOM 6 C LIG 1 -2.595 -3.388 -0.779 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.208 -1.147 -0.290 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.405 0.251 -0.498 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.660 -0.092 0.011 0.00 0.00 -0.250 N ATOM 10 C LIG 1 -0.235 1.328 0.415 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.478 2.207 0.918 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.261 -1.900 0.951 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.039 -1.499 2.266 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.447 -2.217 3.361 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.243 -3.335 3.153 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.711 -4.019 4.206 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.564 -3.751 1.869 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.077 -3.035 0.773 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 8 19 ATOM 19 N LIG 1 1.861 0.298 -0.335 0.00 0.00 -0.299 N ATOM 20 H LIG 1 2.213 1.045 0.256 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.708 -0.363 -1.190 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.306 -1.066 -2.111 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 4.165 -0.170 -0.962 0.00 0.00 +0.037 A ATOM 24 C LIG 1 5.036 -0.320 -2.051 0.00 0.00 +0.016 A ATOM 25 C LIG 1 6.418 -0.160 -1.885 0.00 0.00 -0.050 A ATOM 26 C LIG 1 7.341 -0.282 -3.062 0.00 0.00 +0.044 C ATOM 27 C LIG 1 6.919 0.168 -0.620 0.00 0.00 +0.003 A ATOM 28 C LIG 1 6.057 0.301 0.471 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.683 0.128 0.304 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 8 19 BRANCH 1 30 ATOM 30 C LIG 1 -2.218 2.401 1.355 0.00 0.00 +0.115 C BRANCH 30 32 ATOM 31 C LIG 1 -3.128 4.748 1.357 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -2.494 3.649 0.520 0.00 0.00 +0.016 C ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 9 33 ATOM 33 C LIG 1 -4.791 0.815 -0.060 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 C LIG 1 -4.987 1.439 -1.444 0.00 0.00 +0.020 C ATOM 35 C LIG 1 -5.504 0.454 -2.484 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 9 33 TORSDOF 7