REMARK Name = BDB017614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.006 -1.232 -1.476 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.486 -2.611 -1.463 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.214 -2.710 -2.342 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.862 -1.747 -2.002 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.274 -0.384 -1.984 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.993 -0.217 -1.109 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.765 -0.477 0.345 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.420 0.165 -0.846 0.00 0.00 +0.035 A ATOM 9 C LIG 1 4.178 -0.090 -1.441 0.00 0.00 +0.063 A ATOM 10 CL LIG 1 3.841 0.726 -2.934 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 3.255 -1.000 -0.873 0.00 0.00 +0.048 A ATOM 12 C LIG 1 3.635 -1.644 0.314 0.00 0.00 +0.025 A ATOM 13 C LIG 1 4.874 -1.391 0.914 0.00 0.00 +0.015 A BRANCH 7 15 ATOM 14 O LIG 1 7.553 -1.127 1.727 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 7.071 -0.247 1.021 0.00 0.00 +0.244 C ATOM 16 N LIG 1 7.652 0.992 0.829 0.00 0.00 -0.308 N ATOM 17 H LIG 1 7.122 1.729 0.382 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.890 1.349 1.449 0.00 0.00 +0.073 C ATOM 19 C LIG 1 9.626 2.592 1.031 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.180 1.242 0.685 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -1.514 -2.103 -0.732 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 -2.764 -1.295 -0.452 0.00 0.00 -0.031 A ATOM 23 C LIG 1 -2.905 -0.589 0.749 0.00 0.00 +0.031 A ATOM 24 C LIG 1 -4.067 0.148 1.000 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.125 0.187 0.078 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.335 0.975 0.416 0.00 0.00 +0.045 A ATOM 27 N LIG 1 -7.430 0.956 -0.445 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -7.512 0.091 -0.972 0.00 0.00 +0.146 HD ATOM 29 C LIG 1 -8.720 1.491 -0.024 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -8.502 2.776 0.764 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -7.547 2.538 1.939 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -6.362 1.691 1.559 0.00 0.00 +0.038 A ATOM 33 C LIG 1 -5.226 1.659 2.519 0.00 0.00 +0.254 A ATOM 34 O LIG 1 -5.246 2.295 3.570 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -4.968 -0.509 -1.128 0.00 0.00 +0.012 A ATOM 36 N LIG 1 -4.160 0.873 2.191 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -3.402 0.866 2.859 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.807 -1.247 -1.386 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5