REMARK Name = BDB023200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.140 4.168 -1.298 0.00 0.00 +0.075 S ATOM 2 O LIG 1 1.607 4.931 -0.164 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.952 4.771 -2.601 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 3.735 -0.150 0.359 0.00 0.00 +0.041 A ATOM 5 C LIG 1 3.432 0.778 -0.697 0.00 0.00 +0.005 A ATOM 6 C LIG 1 2.574 1.891 -0.435 0.00 0.00 +0.010 A ATOM 7 C LIG 1 2.268 2.786 -1.506 0.00 0.00 +0.116 A ATOM 8 C LIG 1 2.806 2.615 -2.788 0.00 0.00 +0.029 A ATOM 9 C LIG 1 3.642 1.545 -3.041 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.071 2.037 0.880 0.00 0.00 +0.010 A ATOM 11 C LIG 1 2.366 1.131 1.891 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.941 0.645 -2.018 0.00 0.00 +0.010 A ATOM 13 C LIG 1 3.187 0.045 1.630 0.00 0.00 +0.024 A BRANCH 4 15 ATOM 14 C LIG 1 4.930 -2.300 0.955 0.00 0.00 +0.217 C ATOM 15 N LIG 1 4.604 -1.248 0.109 0.00 0.00 -0.285 N ATOM 16 H LIG 1 5.040 -1.283 -0.799 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 4.481 -2.509 2.075 0.00 0.00 -0.275 OA BRANCH 14 19 ATOM 18 C LIG 1 6.343 -4.384 1.210 0.00 0.00 +0.013 C ATOM 19 C LIG 1 5.946 -3.229 0.307 0.00 0.00 +0.093 C ENDBRANCH 14 19 ENDBRANCH 4 15 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 N LIG 1 -0.265 3.384 -0.910 0.00 0.00 -0.179 N ATOM 21 H LIG 1 -0.261 2.368 -0.892 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 -1.457 4.052 -0.616 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -1.579 5.267 -0.627 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.523 3.129 -0.292 0.00 0.00 +0.192 A ATOM 25 O LIG 1 -2.265 1.778 -0.291 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 -3.423 1.148 0.051 0.00 0.00 +0.140 A ATOM 27 C LIG 1 -4.431 2.076 0.269 0.00 0.00 +0.056 A ATOM 28 C LIG 1 -5.691 1.590 0.635 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -5.898 0.213 0.766 0.00 0.00 +0.062 A ATOM 30 C LIG 1 -4.864 -0.706 0.531 0.00 0.00 +0.036 A ATOM 31 F LIG 1 -6.706 2.433 0.866 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -3.589 -0.232 0.173 0.00 0.00 +0.070 A ATOM 33 C LIG 1 -3.845 3.348 0.046 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 -5.089 -2.091 0.684 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -6.341 -2.788 0.576 0.00 0.00 +0.106 C ATOM 36 C LIG 1 -5.518 -4.077 0.490 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -4.360 -3.166 0.071 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 6