REMARK Name = BDB042956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.065 -1.496 -1.224 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.084 -1.032 -2.113 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.298 -1.167 -3.444 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.444 -1.758 -3.818 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.400 -2.218 -2.992 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.209 -2.083 -1.666 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.916 -0.401 -1.739 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.270 -0.572 -0.434 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.189 -0.167 -0.684 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.996 0.344 0.537 0.00 0.00 +0.094 C ATOM 11 N LIG 1 1.462 -1.040 0.736 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.204 -1.349 -0.681 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.155 0.680 -1.948 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.957 0.014 -2.757 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 2.852 -1.148 1.219 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 2.910 -2.449 2.094 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.155 -2.499 2.990 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.807 -3.750 1.291 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.035 -1.068 0.215 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 4.244 0.305 -0.438 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.498 0.362 -1.327 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 6.764 0.032 -0.665 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 7.845 -0.094 -1.640 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 7.139 0.865 0.493 0.00 0.00 +0.115 C BRANCH 24 25 ATOM 25 C LIG 1 7.754 2.287 0.330 0.00 0.00 +0.129 C ATOM 26 C LIG 1 6.867 3.257 -0.440 0.00 0.00 +0.039 C BRANCH 25 27 ATOM 27 O LIG 1 9.036 2.287 -0.313 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 10.098 1.862 0.531 0.00 0.00 +0.194 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.873 -1.351 0.143 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.744 -0.514 1.403 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.962 -1.580 0.944 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -5.247 -2.885 1.358 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -6.332 -3.118 2.205 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -7.106 -2.048 2.647 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -8.140 -2.280 3.467 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.820 -0.744 2.264 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.220 1.573 0.159 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.402 0.874 1.054 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -4.427 1.363 1.620 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -7.286 0.949 -0.660 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -8.666 1.509 -0.320 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -6.999 1.064 -2.160 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -6.469 3.828 1.167 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.943 3.004 -0.001 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15