REMARK Name = BDB019950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.312 -1.217 -0.859 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.718 -2.465 -0.382 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.701 -2.558 0.614 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.258 -1.374 1.132 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.868 -0.108 0.661 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.915 -0.053 -0.366 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.135 -3.866 1.114 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.606 -4.326 2.345 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.002 -5.561 2.845 0.00 0.00 +0.066 A ATOM 10 N LIG 1 -1.325 -5.712 4.027 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -1.364 -6.498 4.666 0.00 0.00 +0.189 HD ATOM 12 N LIG 1 -0.525 -4.678 4.339 0.00 0.00 -0.181 NA ATOM 13 C LIG 1 -2.908 -6.395 2.188 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -3.425 -5.938 0.971 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -0.689 -3.842 3.311 0.00 0.00 +0.143 A ATOM 16 C LIG 1 -3.060 -4.694 0.430 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -3.655 -4.270 -0.887 0.00 0.00 +0.044 C ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.522 0.003 -1.859 0.00 0.00 -0.307 N ATOM 19 H LIG 1 1.497 0.587 -1.031 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 0.755 -1.138 -1.894 0.00 0.00 +0.244 C ATOM 21 O LIG 1 0.921 -2.051 -2.692 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 2.611 0.222 -2.779 0.00 0.00 +0.139 C BRANCH 22 29 ATOM 23 C LIG 1 5.572 3.910 -1.040 0.00 0.00 +0.045 C ATOM 24 C LIG 1 4.411 3.482 -1.892 0.00 0.00 -0.032 A ATOM 25 C LIG 1 3.616 4.408 -2.583 0.00 0.00 +0.044 A ATOM 26 CL LIG 1 3.920 6.106 -2.494 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 2.533 3.980 -3.355 0.00 0.00 +0.020 A ATOM 28 C LIG 1 2.226 2.622 -3.438 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.001 1.678 -2.754 0.00 0.00 -0.030 A ATOM 30 C LIG 1 4.087 2.117 -1.981 0.00 0.00 +0.010 A ENDBRANCH 22 29 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 31 ATOM 31 C LIG 1 -2.497 1.137 1.264 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -1.833 2.371 0.886 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -0.544 2.757 1.285 0.00 0.00 +0.204 A ATOM 34 N LIG 1 0.270 2.183 2.096 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -0.164 1.342 2.479 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -0.298 3.923 0.557 0.00 0.00 -0.320 N ATOM 37 C LIG 1 0.943 4.653 0.633 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -1.391 4.233 -0.234 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -2.323 3.290 -0.039 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 6