REMARK Name = BDB023301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.926 -1.668 1.174 0.00 0.00 +0.075 S ATOM 2 O LIG 1 -1.130 -2.914 0.471 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.757 -1.638 2.612 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -5.996 -0.439 0.343 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -4.622 -0.019 0.402 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -3.611 -0.961 0.766 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -2.249 -0.529 0.799 0.00 0.00 +0.116 A ATOM 8 C LIG 1 -1.899 0.804 0.544 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -2.878 1.719 0.204 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -4.027 -2.272 1.097 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -5.361 -2.663 1.047 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.208 1.311 0.126 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -6.336 -1.755 0.667 0.00 0.00 +0.024 A BRANCH 4 15 ATOM 14 C LIG 1 -8.348 0.308 -0.151 0.00 0.00 +0.404 C ATOM 15 N LIG 1 -6.997 0.483 -0.048 0.00 0.00 -0.251 N ATOM 16 H LIG 1 -6.726 1.416 -0.308 0.00 0.00 +0.158 HD ATOM 17 O LIG 1 -9.009 -0.690 0.085 0.00 0.00 -0.226 OA BRANCH 14 19 ATOM 18 C LIG 1 -10.303 1.456 -0.737 0.00 0.00 +0.282 C ATOM 19 O LIG 1 -8.883 1.485 -0.580 0.00 0.00 -0.453 OA ENDBRANCH 14 19 ENDBRANCH 4 15 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 N LIG 1 0.453 -0.988 0.562 0.00 0.00 -0.179 N ATOM 21 H LIG 1 1.183 -0.823 1.250 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.753 -0.903 -0.801 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -0.075 -1.072 -1.683 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 2.133 -0.543 -1.035 0.00 0.00 +0.192 A ATOM 25 O LIG 1 2.965 -0.329 0.037 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 4.191 -0.008 -0.462 0.00 0.00 +0.140 A ATOM 27 C LIG 1 4.162 -0.007 -1.848 0.00 0.00 +0.056 A ATOM 28 C LIG 1 5.347 0.312 -2.522 0.00 0.00 +0.136 A ATOM 29 C LIG 1 6.504 0.610 -1.796 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.511 0.589 -0.393 0.00 0.00 +0.036 A ATOM 31 F LIG 1 5.383 0.339 -3.861 0.00 0.00 -0.205 F ATOM 32 C LIG 1 5.324 0.283 0.298 0.00 0.00 +0.070 A ATOM 33 C LIG 1 2.835 -0.353 -2.211 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 7.688 0.906 0.322 0.00 0.00 -0.330 N ATOM 35 C LIG 1 8.030 0.497 1.656 0.00 0.00 +0.106 C ATOM 36 C LIG 1 9.463 0.930 1.329 0.00 0.00 +0.038 C ATOM 37 C LIG 1 9.044 0.780 -0.137 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 6