REMARK Name = BDB051576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.139 0.447 0.700 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.498 0.679 1.444 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.950 -0.859 0.328 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.619 -1.217 0.166 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.498 -0.283 0.019 0.00 0.00 +0.115 C ATOM 6 C LIG 1 1.707 -0.749 0.844 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.003 -2.257 0.657 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.132 -2.898 -0.420 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.348 -2.610 -0.181 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.867 -1.657 0.160 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.458 1.045 0.935 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -4.260 0.334 2.050 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.704 1.504 4.113 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.518 0.289 3.330 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -3.873 -0.503 3.869 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.232 1.401 -0.355 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.815 0.300 -1.269 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.293 0.921 -2.606 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.770 1.296 -2.579 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.660 0.075 -2.348 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.954 -1.050 -1.592 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.942 -0.504 -0.591 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.935 0.184 0.672 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 3.439 0.308 -0.759 0.00 0.00 -0.016 A ATOM 25 C LIG 1 4.346 -0.609 -1.310 0.00 0.00 +0.044 A ATOM 26 C LIG 1 4.784 -0.460 -2.622 0.00 0.00 +0.124 A ATOM 27 F LIG 1 5.650 -1.345 -3.133 0.00 0.00 -0.205 F ATOM 28 C LIG 1 4.340 0.592 -3.412 0.00 0.00 +0.038 A ATOM 29 C LIG 1 3.446 1.517 -2.880 0.00 0.00 +0.003 A ATOM 30 C LIG 1 3.002 1.378 -1.562 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 3.969 -0.288 1.552 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 4.950 0.710 1.860 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 6.047 0.075 2.717 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 6.717 -1.020 2.038 0.00 0.00 -0.279 N ATOM 35 H LIG 1 6.298 -1.939 2.092 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 7.602 -0.888 1.010 0.00 0.00 +0.400 C ATOM 37 O LIG 1 7.980 -1.852 0.359 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 7.988 0.397 0.807 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 8.895 0.556 -0.284 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12