REMARK Name = BDB064323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.345 -0.092 1.241 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.540 0.366 0.056 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.987 0.084 0.546 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.965 -0.058 -0.587 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.759 1.090 -0.650 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.667 1.277 -1.675 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.815 0.257 -2.614 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.047 -0.914 -2.538 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.950 0.441 -3.897 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.450 2.059 0.347 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -2.880 2.783 -0.099 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -3.104 -1.075 -1.520 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.644 1.269 1.308 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.754 -1.187 1.394 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.533 -0.870 2.156 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.756 -0.314 2.979 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.240 1.741 -0.523 0.00 0.00 -0.041 A ATOM 18 C LIG 1 0.171 2.836 0.253 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.445 4.082 -0.331 0.00 0.00 -0.050 A ATOM 20 C LIG 1 0.850 5.248 0.523 0.00 0.00 +0.044 C ATOM 21 C LIG 1 0.277 4.244 -1.709 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -0.136 3.171 -2.494 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -0.390 1.932 -1.907 0.00 0.00 +0.004 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.459 -0.177 0.047 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.274 0.817 -0.064 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.526 -0.951 0.720 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.592 -2.167 0.877 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.377 0.416 -1.268 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.651 -0.587 -0.588 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.125 -1.898 -0.579 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.316 -2.217 -1.239 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.039 -1.226 -1.911 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.569 0.095 -1.924 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.409 2.679 -2.033 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.825 1.676 -1.211 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.296 -1.617 -2.593 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.774 -2.736 -2.625 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.901 -0.585 -3.207 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.701 -0.990 -3.604 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -2.920 -1.626 2.304 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -2.893 -3.088 2.840 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.010 -4.100 1.685 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.624 -3.394 3.650 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.113 -3.273 3.766 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8