REMARK Name = BDB030538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.088 -1.380 -0.220 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.964 -1.272 -1.299 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.552 -0.654 -2.420 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.231 -1.840 -1.194 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.570 -2.513 -0.071 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.671 -2.555 0.921 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.450 -2.006 0.911 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.161 -0.731 -0.303 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.546 -0.878 -1.235 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.149 -1.021 0.740 0.00 0.00 +0.112 C BRANCH 10 14 ATOM 11 N LIG 1 4.944 0.585 0.773 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 4.845 0.540 2.229 0.00 0.00 +0.085 C ATOM 13 C LIG 1 3.541 -0.149 2.662 0.00 0.00 +0.026 C ATOM 14 C LIG 1 2.323 0.163 1.738 0.00 0.00 +0.012 C ATOM 15 C LIG 1 2.610 1.494 1.005 0.00 0.00 +0.026 C ATOM 16 C LIG 1 3.908 1.453 0.190 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 6.277 0.978 0.283 0.00 0.00 +0.180 C BRANCH 17 21 ATOM 18 N LIG 1 8.229 0.142 1.510 0.00 0.00 -0.328 N ATOM 19 H LIG 1 8.030 0.821 2.231 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 8.835 -0.631 1.756 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 7.308 -0.126 0.534 0.00 0.00 +0.225 C ATOM 22 O LIG 1 7.348 -1.189 -0.078 0.00 0.00 -0.275 OA ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 14 23 ATOM 23 C LIG 1 1.042 0.300 2.588 0.00 0.00 +0.164 C BRANCH 23 24 ATOM 24 O LIG 1 1.180 1.333 3.565 0.00 0.00 -0.394 OA ATOM 25 H LIG 1 0.326 1.387 4.029 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 -3.179 -1.779 -2.243 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 -4.397 -2.606 -2.109 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -5.081 -3.197 -3.313 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -4.344 -4.089 -2.361 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -3.333 -0.500 -2.954 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -3.793 0.642 -2.067 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -5.131 0.739 -1.660 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.552 1.787 -0.838 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -4.646 2.768 -0.411 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -3.307 2.670 -0.814 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.887 1.622 -1.637 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -5.103 3.884 0.494 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -5.164 3.501 1.800 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.286 4.974 0.463 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -6.346 4.345 0.181 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 12