REMARK Name = BDB019152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 -0.419 0.023 0.00 0.00 +0.120 C ATOM 2 C LIG 1 -0.633 0.323 -1.268 0.00 0.00 +0.166 C ATOM 3 C LIG 1 0.833 0.766 -1.062 0.00 0.00 +0.152 C ATOM 4 C LIG 1 1.302 0.073 0.220 0.00 0.00 +0.067 C ATOM 5 C LIG 1 0.010 0.027 1.045 0.00 0.00 +0.038 C ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.441 0.801 0.945 0.00 0.00 +0.213 C ATOM 7 C LIG 1 3.814 0.547 0.439 0.00 0.00 +0.007 A ATOM 8 C LIG 1 4.555 -0.090 1.417 0.00 0.00 +0.067 A ATOM 9 C LIG 1 5.880 -0.456 1.249 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.472 -0.148 0.028 0.00 0.00 +0.042 A ATOM 11 C LIG 1 5.746 0.511 -0.977 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 8.116 -0.571 -0.252 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 3.726 -0.273 2.595 0.00 0.00 +0.340 C ATOM 14 O LIG 1 4.048 -0.806 3.637 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 4.407 0.869 -0.771 0.00 0.00 +0.009 A ATOM 16 O LIG 1 2.515 0.284 2.304 0.00 0.00 -0.453 OA ENDBRANCH 4 6 BRANCH 1 21 ATOM 17 C LIG 1 -5.869 -0.448 -0.440 0.00 0.00 +0.129 A ATOM 18 C LIG 1 -4.668 -0.216 0.244 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.292 0.249 1.532 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -2.913 0.234 1.599 0.00 0.00 +0.089 A ATOM 21 N LIG 1 -2.432 -0.207 0.391 0.00 0.00 -0.326 N ATOM 22 C LIG 1 -3.494 -0.501 -0.439 0.00 0.00 +0.146 A ATOM 23 N LIG 1 -3.396 -0.976 -1.695 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -4.612 -1.164 -2.243 0.00 0.00 +0.225 A ATOM 25 N LIG 1 -5.820 -0.922 -1.699 0.00 0.00 -0.220 NA BRANCH 17 26 ATOM 26 N LIG 1 -7.122 -0.204 0.101 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -7.830 -0.171 -0.623 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 -7.156 0.522 0.802 0.00 0.00 +0.144 HD ENDBRANCH 17 26 ENDBRANCH 1 21 BRANCH 2 29 ATOM 29 O LIG 1 -0.709 -0.541 -2.409 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -1.646 -0.839 -2.450 0.00 0.00 +0.210 HD ENDBRANCH 2 29 BRANCH 3 31 ATOM 31 O LIG 1 1.642 0.410 -2.173 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 1.064 -0.140 -2.748 0.00 0.00 +0.210 HD ENDBRANCH 3 31 TORSDOF 5