REMARK Name = BDB055443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.132 1.004 0.671 0.00 0.00 -0.202 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.494 0.653 1.057 0.00 0.00 +0.070 A ATOM 3 C LIG 1 3.056 -0.577 0.654 0.00 0.00 +0.071 A ATOM 4 CL LIG 1 2.155 -1.630 -0.398 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 4.353 -0.946 1.074 0.00 0.00 +0.002 A ATOM 6 C LIG 1 5.064 -0.062 1.907 0.00 0.00 +0.010 A ATOM 7 C LIG 1 4.503 1.144 2.324 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.222 1.496 1.909 0.00 0.00 +0.026 A BRANCH 5 9 ATOM 9 C LIG 1 4.990 -2.214 0.690 0.00 0.00 -0.016 A ATOM 10 C LIG 1 4.633 -3.416 1.322 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.244 -4.621 0.963 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.220 -4.632 -0.030 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 6.974 -6.114 -0.471 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.591 -3.450 -0.666 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.979 -2.246 -0.307 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.021 0.723 1.973 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.278 -0.577 2.556 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.044 1.929 2.778 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.565 0.595 1.141 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.741 1.220 1.620 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.765 1.944 2.943 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.915 1.157 0.820 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.181 1.865 1.238 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.910 0.378 -0.354 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.751 -0.262 -0.791 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.585 -0.157 -0.043 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.053 0.319 -1.110 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.562 -1.020 -1.266 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -6.977 -1.048 -0.709 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -5.594 -1.360 -2.755 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -5.930 -2.444 -3.209 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.213 -0.326 -3.547 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -5.004 0.457 -2.991 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.959 2.332 0.001 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 1.589 2.350 -1.396 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 1.442 1.572 -3.788 0.00 0.00 +0.004 C ATOM 37 C LIG 1 0.810 1.505 -2.407 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11