REMARK Name = BDB008012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.159 0.471 0.249 0.00 0.00 +0.143 A ATOM 2 N LIG 1 -1.911 -0.696 0.108 0.00 0.00 -0.239 N ATOM 3 C LIG 1 -3.287 -0.798 0.444 0.00 0.00 +0.421 C ATOM 4 O LIG 1 -3.839 0.063 1.110 0.00 0.00 -0.223 OA ATOM 5 C LIG 1 -1.053 -1.712 -0.334 0.00 0.00 +0.062 A ATOM 6 C LIG 1 0.245 -1.184 -0.386 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.299 -2.036 -0.793 0.00 0.00 +0.012 A ATOM 8 C LIG 1 1.062 -3.373 -1.117 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.220 -3.880 -1.040 0.00 0.00 +0.043 A ATOM 10 CL LIG 1 -0.508 -5.535 -1.421 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -1.290 -3.070 -0.652 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.189 0.188 0.025 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -1.732 1.751 0.595 0.00 0.00 +0.357 C ATOM 14 O LIG 1 -1.350 2.467 1.510 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.698 2.065 -0.310 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -2.809 4.455 -0.690 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -3.455 3.252 -0.032 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 3 18 ATOM 18 O LIG 1 -3.834 -1.928 -0.057 0.00 0.00 -0.442 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.239 -2.224 0.153 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -6.133 -1.158 -0.490 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -5.549 -2.409 1.642 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -5.470 -3.561 -0.567 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 12 23 ATOM 23 C LIG 1 1.341 1.188 0.181 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 N LIG 1 1.429 2.086 -0.991 0.00 0.00 -0.286 N ATOM 25 C LIG 1 1.801 1.541 -2.215 0.00 0.00 +0.213 C ATOM 26 O LIG 1 2.154 0.370 -2.351 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 1.727 2.424 -3.436 0.00 0.00 +0.109 C BRANCH 24 28 ATOM 28 C LIG 1 1.151 3.516 -0.785 0.00 0.00 +0.112 C BRANCH 28 29 ATOM 29 C LIG 1 2.277 4.382 -0.175 0.00 0.00 +0.000 C ATOM 30 C LIG 1 3.594 4.312 -0.943 0.00 0.00 +0.009 C ATOM 31 C LIG 1 2.506 4.130 1.315 0.00 0.00 +0.009 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 2.697 0.592 0.672 0.00 0.00 +0.238 C ATOM 33 N LIG 1 2.597 -0.247 1.772 0.00 0.00 -0.309 N ATOM 34 H LIG 1 1.699 -0.666 1.975 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 3.790 0.932 0.219 0.00 0.00 -0.273 OA BRANCH 33 36 ATOM 36 C LIG 1 3.760 -0.885 2.348 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 3.963 -2.267 1.786 0.00 0.00 -0.030 A ATOM 38 C LIG 1 3.309 -3.373 2.346 0.00 0.00 +0.005 A ATOM 39 C LIG 1 3.484 -4.647 1.803 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.308 -4.827 0.694 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.954 -3.733 0.121 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.780 -2.458 0.662 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 23 32 ENDBRANCH 12 23 TORSDOF 12