REMARK Name = BDB039111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.931 -2.136 -0.098 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.657 -2.124 0.448 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.830 -0.949 0.184 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.382 -1.093 0.583 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.892 -2.261 1.217 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.542 -2.367 1.581 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.361 -1.326 1.347 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.131 -0.179 0.713 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.460 1.000 0.291 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.542 1.831 -0.187 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.694 1.187 -0.205 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -2.823 -3.425 1.450 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.466 -0.046 0.351 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -4.273 -2.965 1.576 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.345 -1.302 -0.901 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.429 3.277 -0.607 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.123 4.212 0.578 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -0.026 5.673 0.143 0.00 0.00 +0.001 C ATOM 19 C LIG 1 0.947 5.852 -1.019 0.00 0.00 +0.000 C ATOM 20 C LIG 1 0.561 4.973 -2.206 0.00 0.00 +0.001 C ATOM 21 C LIG 1 0.492 3.497 -1.813 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 -7.993 -3.248 -0.216 0.00 0.00 +0.282 C ATOM 23 O LIG 1 -6.681 -3.183 0.350 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 1.889 1.273 0.367 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 2.681 0.718 -0.834 0.00 0.00 +0.147 C BRANCH 25 26 ATOM 26 C LIG 1 3.120 -0.731 -0.668 0.00 0.00 -0.026 A ATOM 27 C LIG 1 4.047 -1.110 0.324 0.00 0.00 +0.050 A ATOM 28 C LIG 1 4.454 -2.445 0.477 0.00 0.00 +0.123 A ATOM 29 C LIG 1 3.930 -3.421 -0.366 0.00 0.00 +0.084 A ATOM 30 C LIG 1 3.012 -3.052 -1.351 0.00 0.00 +0.127 A ATOM 31 F LIG 1 2.510 -3.997 -2.164 0.00 0.00 -0.205 F ATOM 32 C LIG 1 2.606 -1.727 -1.512 0.00 0.00 +0.043 A BRANCH 28 33 ATOM 33 O LIG 1 5.353 -2.653 1.487 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 5.874 -3.970 1.620 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 3.872 1.612 -1.145 0.00 0.00 +0.314 C ATOM 36 O LIG 1 4.327 1.847 -2.254 0.00 0.00 -0.250 OA BRANCH 35 37 ATOM 37 O LIG 1 4.470 2.135 -0.055 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 5.243 2.624 -0.419 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 25 35 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 8