REMARK Name = BDB053882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.531 -0.955 0.163 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.344 0.187 0.073 0.00 0.00 +0.224 C ATOM 3 O LIG 1 2.471 0.945 1.035 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.003 0.470 -1.282 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.301 1.311 -1.240 0.00 0.00 +0.109 C ATOM 6 C LIG 1 5.432 0.568 -0.588 0.00 0.00 -0.007 A ATOM 7 C LIG 1 5.875 1.279 0.521 0.00 0.00 -0.013 A ATOM 8 C LIG 1 6.911 0.810 1.316 0.00 0.00 +0.047 A ATOM 9 C LIG 1 7.503 -0.401 0.968 0.00 0.00 +0.159 A ATOM 10 C LIG 1 7.064 -1.117 -0.149 0.00 0.00 +0.159 A ATOM 11 F LIG 1 7.645 -2.281 -0.470 0.00 0.00 -0.202 F ATOM 12 F LIG 1 8.506 -0.878 1.717 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.082 2.523 0.670 0.00 0.00 +0.196 C ATOM 14 C LIG 1 6.022 -0.639 -0.941 0.00 0.00 +0.048 A ATOM 15 O LIG 1 4.154 2.515 -0.435 0.00 0.00 -0.363 OA ATOM 16 C LIG 1 4.689 1.817 -2.652 0.00 0.00 +0.056 C ATOM 17 C LIG 1 3.908 1.114 -3.758 0.00 0.00 +0.084 C ATOM 18 N LIG 1 2.464 1.268 -3.595 0.00 0.00 -0.315 NA ATOM 19 H LIG 1 1.969 0.608 -4.192 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 1.998 1.166 -2.204 0.00 0.00 +0.096 C ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.346 -1.919 -0.900 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.243 -3.403 -0.633 0.00 0.00 +0.024 C ATOM 23 C LIG 1 2.454 -2.856 -1.316 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.640 -1.062 1.324 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -3.073 -1.117 0.412 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.352 0.257 0.343 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -2.350 1.198 0.589 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -1.063 0.759 0.910 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -0.764 -0.608 0.996 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -1.779 -1.540 0.744 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -4.163 -2.129 0.158 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -4.916 -2.482 1.438 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -6.019 -3.500 1.171 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -7.724 -4.729 2.238 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -6.675 -3.785 2.405 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -2.494 2.557 0.545 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.804 3.067 0.301 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -3.741 4.593 0.319 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -5.015 5.185 0.060 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -5.825 5.282 1.224 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 12