REMARK Name = BDB005930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.427 1.835 0.249 0.00 0.00 +0.114 A ATOM 2 N LIG 1 -0.709 0.739 -0.216 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.452 -0.398 0.075 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.435 0.070 0.943 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.316 -0.805 1.578 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.154 -2.143 1.276 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.240 -2.605 0.391 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.393 -1.759 -0.254 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.410 1.430 1.029 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.005 -3.186 1.900 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.074 -2.871 2.650 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.476 -1.980 2.879 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.625 -4.028 3.046 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.628 -4.136 3.732 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.877 -5.062 2.550 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.820 -4.463 1.795 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.548 -2.376 -1.264 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.316 -3.433 -0.948 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.103 -4.009 -1.941 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.192 -5.280 -1.565 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.999 -3.520 -3.233 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.163 -2.515 -3.591 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.603 -1.990 -2.604 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.225 3.301 -0.083 0.00 0.00 +0.062 C ATOM 25 C LIG 1 0.113 3.860 0.391 0.00 0.00 +0.016 C BRANCH 24 26 ATOM 26 C LIG 1 -1.554 3.573 -1.563 0.00 0.00 +0.079 C BRANCH 26 28 ATOM 27 C LIG 1 -2.911 5.967 -1.178 0.00 0.00 +0.084 C ATOM 28 S LIG 1 -1.479 5.325 -2.080 0.00 0.00 -0.163 S ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 C LIG 1 0.615 0.778 -0.821 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 1.786 0.819 0.189 0.00 0.00 +0.009 C ATOM 31 C LIG 1 3.058 1.315 -0.534 0.00 0.00 +0.005 C ATOM 32 C LIG 1 4.327 0.884 0.192 0.00 0.00 +0.003 C ATOM 33 C LIG 1 4.470 -0.648 0.201 0.00 0.00 -0.014 C ATOM 34 C LIG 1 5.357 -1.088 1.366 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.107 -1.361 0.229 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.033 -0.520 0.913 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7