REMARK Name = BDB001350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.452 -0.074 -0.762 0.00 0.00 -0.020 A ATOM 2 C LIG 1 0.056 -0.217 -2.092 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.192 0.595 -2.201 0.00 0.00 +0.052 A ATOM 4 C LIG 1 1.917 0.692 -3.401 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.475 -0.056 -4.490 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.358 -0.873 -4.413 0.00 0.00 +0.039 A ATOM 7 F LIG 1 2.150 0.018 -5.646 0.00 0.00 -0.205 F ATOM 8 N LIG 1 1.380 1.191 -0.970 0.00 0.00 -0.342 N ATOM 9 C LIG 1 -0.362 -0.962 -3.218 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.386 0.804 -0.106 0.00 0.00 +0.091 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.664 -0.735 -0.179 0.00 0.00 +0.071 C BRANCH 11 12 ATOM 12 CA LIG 1 -2.919 0.144 -0.216 0.00 0.00 +0.186 C BRANCH 12 15 ATOM 13 O LIG 1 -3.403 0.151 2.564 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.205 -0.425 1.836 0.00 0.00 +0.248 C ATOM 15 N LIG 1 -4.037 -0.502 0.476 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -4.705 -1.019 -0.089 0.00 0.00 +0.150 HD BRANCH 14 17 ATOM 17 C LIG 1 -5.401 -1.102 2.421 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -6.539 -1.474 1.689 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -7.601 -2.143 2.312 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -7.557 -2.403 3.681 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.449 -2.007 4.427 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.378 -1.363 3.801 0.00 0.00 +0.017 A BRANCH 18 23 ATOM 23 O LIG 1 -6.634 -1.257 0.336 0.00 0.00 -0.455 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.322 -0.141 -0.099 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -7.839 0.868 0.718 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.499 1.958 0.146 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.640 2.047 -1.238 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.119 1.047 -2.056 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.460 -0.043 -1.487 0.00 0.00 +0.046 A ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 14 17 ENDBRANCH 12 15 BRANCH 12 30 ATOM 30 C LIG 1 -3.365 0.366 -1.657 0.00 0.00 +0.326 C ATOM 31 O LIG 1 -3.987 -0.434 -2.345 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 OXT LIG 1 -3.020 1.570 -2.153 0.00 0.00 -0.479 OA ATOM 33 HXT LIG 1 -3.344 1.561 -3.076 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 12 30 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 8 34 ATOM 34 C LIG 1 2.431 2.142 -0.624 0.00 0.00 +0.157 C BRANCH 34 35 ATOM 35 C LIG 1 3.560 1.479 0.125 0.00 0.00 -0.028 A ATOM 36 C LIG 1 4.565 0.782 -0.560 0.00 0.00 +0.009 A ATOM 37 C LIG 1 5.609 0.161 0.136 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.659 0.221 1.527 0.00 0.00 +0.121 A ATOM 39 C LIG 1 4.665 0.921 2.214 0.00 0.00 +0.046 A ATOM 40 C LIG 1 3.620 1.541 1.523 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 6.625 -0.328 2.323 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 7.470 -1.335 1.758 0.00 0.00 +0.264 C BRANCH 42 43 ATOM 43 C LIG 1 8.704 -0.778 1.082 0.00 0.00 -0.010 A ATOM 44 C LIG 1 9.309 -1.493 0.037 0.00 0.00 +0.007 A ATOM 45 C LIG 1 10.463 -1.008 -0.580 0.00 0.00 +0.000 A ATOM 46 C LIG 1 11.033 0.189 -0.152 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.452 0.901 0.895 0.00 0.00 +0.000 A ATOM 48 C LIG 1 9.297 0.417 1.513 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 13