REMARK Name = BDB040963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.315 -0.331 -1.315 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.912 -0.163 -0.056 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.232 0.231 1.079 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.233 0.574 2.011 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.455 0.383 1.502 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.071 1.142 3.372 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.252 0.299 1.145 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.848 -0.530 -0.014 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.246 -0.277 0.327 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.094 -0.307 -1.352 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.730 -0.191 -2.406 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.643 1.773 1.170 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.224 2.705 0.203 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.641 4.037 0.265 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.487 4.446 1.287 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.889 5.722 1.341 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.925 3.548 2.250 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.507 2.218 2.191 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.294 -1.073 -0.212 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.623 -0.776 0.119 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.665 -1.565 -0.377 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -6.394 -2.664 -1.199 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -7.512 -3.531 -1.698 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -5.063 -2.986 -1.488 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.017 -2.200 -0.996 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 26 ATOM 26 N LIG 1 2.279 -0.308 -0.237 0.00 0.00 -0.299 N ATOM 27 H LIG 1 2.549 -0.110 -1.196 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.221 -0.663 0.696 0.00 0.00 +0.245 C ATOM 29 O LIG 1 2.930 -1.153 1.781 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 4.644 -0.443 0.324 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.623 -1.239 0.936 0.00 0.00 +0.025 A ATOM 32 C LIG 1 6.983 -1.065 0.630 0.00 0.00 +0.056 A ATOM 33 C LIG 1 7.347 -0.082 -0.303 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.376 0.724 -0.901 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.028 0.550 -0.586 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 8.025 -1.947 1.272 0.00 0.00 +0.417 C ATOM 37 F LIG 1 7.753 -2.232 2.575 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.143 -3.148 0.642 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.272 -1.398 1.264 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 8 26 BRANCH 1 41 ATOM 40 C LIG 1 -2.061 1.381 -2.954 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -2.014 -0.096 -2.584 0.00 0.00 +0.112 C ENDBRANCH 1 41 TORSDOF 6