REMARK Name = BDB062395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.272 0.838 -0.977 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.613 -0.314 -0.478 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.282 -0.248 -0.054 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.442 0.954 -0.127 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -0.213 2.086 -0.635 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.549 2.030 -1.051 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.021 4.311 -1.594 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.590 2.915 -1.603 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.026 2.533 -0.293 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.575 1.058 -0.262 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.625 0.725 -1.351 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.026 1.241 -2.677 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.583 2.684 -2.658 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.847 1.023 0.315 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.792 0.082 -0.126 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.128 0.144 0.289 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.549 1.155 1.161 0.00 0.00 +0.059 A ATOM 18 C LIG 1 3.617 2.097 1.610 0.00 0.00 +0.015 A ATOM 19 C LIG 1 2.283 2.030 1.192 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 5.955 1.272 1.636 0.00 0.00 +0.340 C ATOM 21 O LIG 1 6.335 2.163 2.378 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 6.706 0.268 1.127 0.00 0.00 -0.455 OA BRANCH 22 23 ATOM 23 C LIG 1 8.117 0.160 1.448 0.00 0.00 +0.106 C ATOM 24 C LIG 1 8.594 -1.088 0.690 0.00 0.00 +0.055 C ATOM 25 C LIG 1 8.329 -0.068 2.949 0.00 0.00 +0.055 C ATOM 26 C LIG 1 8.899 1.374 0.936 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 -2.383 -1.498 -0.468 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.320 -1.338 -0.833 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.991 -2.765 -0.120 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.888 -3.137 0.255 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.082 -3.764 -0.301 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -4.250 -3.857 0.568 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -5.174 -4.808 0.325 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.014 -5.749 -0.811 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -5.855 -6.606 -1.047 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.875 -5.590 -1.560 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.755 -6.243 -2.326 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.925 -4.630 -1.315 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -4.368 -2.913 1.723 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.602 -1.644 1.304 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.402 -3.235 2.546 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.257 -2.886 2.496 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8