REMARK Name = BDB021836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.726 0.030 0.448 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.382 1.090 1.080 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.695 2.279 1.100 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.698 2.203 1.000 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.494 0.946 1.585 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.173 3.541 1.513 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.525 3.835 1.709 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -3.925 5.119 2.104 0.00 0.00 +0.061 A ATOM 9 CL LIG 1 -5.617 5.404 2.324 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -2.970 6.121 2.298 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -3.389 7.726 2.782 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -1.619 5.836 2.092 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.225 4.554 1.697 0.00 0.00 +0.025 A ENDBRANCH 3 6 BRANCH 1 17 ATOM 14 N LIG 1 1.890 0.415 -1.719 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 0.707 0.962 -2.406 0.00 0.00 +0.086 C ATOM 16 C LIG 1 -0.514 1.132 -1.491 0.00 0.00 +0.038 C ATOM 17 C LIG 1 -0.486 0.094 -0.362 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.802 0.193 0.471 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.949 0.836 -0.317 0.00 0.00 +0.086 C BRANCH 14 20 ATOM 20 C LIG 1 3.145 0.727 -2.423 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 C LIG 1 3.234 0.169 -3.853 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 3.066 -1.347 -3.954 0.00 0.00 +0.090 C BRANCH 22 24 ATOM 23 C LIG 1 5.081 -2.687 -2.821 0.00 0.00 +0.004 C ATOM 24 C LIG 1 4.178 -2.080 -3.329 0.00 0.00 -0.106 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 C LIG 1 -2.324 -1.305 0.622 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -1.686 -2.088 1.757 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -0.686 -3.077 1.595 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -0.168 -3.703 2.738 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.618 -3.374 4.019 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.597 -2.407 4.183 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.124 -1.771 3.063 0.00 0.00 +0.007 A BRANCH 27 32 ATOM 32 N LIG 1 -0.217 -3.400 0.300 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -0.658 -2.936 -0.482 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.768 -4.301 -0.071 0.00 0.00 +0.232 C ATOM 35 O LIG 1 1.394 -5.043 0.683 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 1.121 -4.266 -1.552 0.00 0.00 +0.204 C ATOM 37 CL LIG 1 -0.240 -3.713 -2.561 0.00 0.00 -0.116 Cl ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10